Updated on 2024/10/01

Information

 

写真a

 
TADA TOMOFUMI
 
Organization
Kyushu University Platform of Inter/Transdisciplinary Energy Research Professor
School of Engineering (Joint Appointment)
Graduate School of Engineering (Joint Appointment)
Title
Professor
Contact information
メールアドレス
Profile
In our laboratory, we design nanoscale devices from a microscopic point of view using computational methods based on quantum mechanics, and develop multi-scale algorithms that enable to describe macroscopic dynamics from microscopic information. Specific examples of the research include the design of molecular devices by quantum transport calculations, and the design of electrochemical devices by first-principles and Monte Carlo calculations. In addition, we are developing quantum algorithms to utilize quantum computers, which have been developing rapidly in recent years, for research and development of molecular and solid state materials. We are also theoretically designing a new quantum computer by discovering new quantum phenomena.
Homepage

Research Areas

  • Natural Science / Magnetism, superconductivity and strongly correlated systems

  • Nanotechnology/Materials / Functional solid state chemistry

  • Manufacturing Technology (Mechanical Engineering, Electrical and Electronic Engineering, Chemical Engineering) / Mechanics of materials and materials

  • Nanotechnology/Materials / Fundamental physical chemistry

  • Nanotechnology/Materials / Nanomaterials

Degree

  • Doctor of Science

Research History

  • Hiroshima University

    1998

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  • 2002年~2003年 九州大学有機化学基礎研究センター博士研究員 2003年~2004年 九州大学先導物質化学研究所博士研究員 2004年~2011年 東京大学大学院工学系研究科助教 2011年~2012年 東京大学大学院工学系研究科特任講師 2012年~2012年 東京大学大学院工学系研究科特任准教授 2013年~2019年 東京工業大学元素戦略研究センター准教授 2019年~ 東京工業大学元素戦略研究センター特任教授

Education

  • Hiroshima University   Graduate School, Division of Natural Science   Chemistry

    - 2002

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  • Hiroshima University

    - 2002

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    Country: Japan

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  • Hiroshima University   Faculty of Science   Department of Chemistry

    - 1996

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    Country: Japan

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  • Hiroshima University   Faculty of Science   Chemistry

    - 1996

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Research Interests・Research Keywords

  • Research theme:Multi-scale simulation

    Keyword:Multi-scale simulation

    Research period: 2024

  • Research theme:electronic structure theory

    Keyword:electronic structure theory

    Research period: 2024

  • Research theme:quantum transport

    Keyword:quantum transport

    Research period: 2024

  • Research theme:quantum bit

    Keyword:quantum bit

    Research period: 2024

  • Research theme:Quantum computing

    Keyword:Quantum computing

    Research period: 2024

  • Research theme:Catalysis

    Keyword:Catalysis

    Research period: 2024

  • Research theme:Fuel cell

    Keyword:Fuel cell

    Research period: 2024

  • Research theme:single molecular device

    Keyword:single molecular device

    Research period: 2024

  • Research theme:proton conductor

    Keyword:proton conductor

    Research period: 2024

  • Research theme:electride

    Keyword:electride

    Research period: 2024

  • Research theme:<Atomistic flux simulation from first principles and Monte Carlo method> With the development of computers and first principles methods, we can investigate the stability, reactivity, and materials properties of bulk and interface systems from the atomistic point of view, although we still have the limitations on the system sizes and target materials. If the atomistic simulations can be applied to much larger systems in longer time-scale dynamics, the simulations will be very powerful tool for the precise designing of devices. However, first principles methods are in general limited to pico second dynamics for few hundreds of atoms, and in fact, there is a problem in which any answer cannot be obtained in such a limited simulation. To break through this upper limit extensively, we have developed a multi-scale dynamics approach, a parallelized kinetic Monte Carlo, on the basis of first principles electronic structure calculations. We are now working on the device designing from the atomistic point of view by using the multi-scale dynamics approach.

    Keyword:first principles method, Monte Carlo, Device designing

    Research period: 2019.9

  • Research theme:<Molecular device and quantum transport> Since chemical bonding between the organic molecule and the metal electrode is necessary for molecule-metal interfaces, a relatively strong bonding has an advantage for the robust interfaces. However, fluctuations in the bonding (i.e., adsorption) structures and its accompanied changes of the interface states and dipole result in complicated electronic states of organic molecules-metal interfaces. Although this is true, when an organic molecule is used as an electronic device, we can expect a tunneling current through the molecule. We clarified the correlation between the current path on the molecule and the electronic state of the molecule, which is important for the designing of the organic molecule/metal functional interfaces such as switching devices and quantum computing devices.

    Keyword:Molecular device, quantum transport

    Research period: 2002.5

Papers

  • Fluoride-Ion Conduction by Synergic Rotation of the Anion Sublattice for Tl<sub>4.5</sub>SnF<sub>8.5</sub> Analogues

    Takami, T; Yasufuku, N; Ivonina, M; Tada, T; Tani, K; Pattanathummasid, C; Mori, K

    CHEMISTRY OF MATERIALS   36 ( 17 )   8488 - 8495   2024.8   ISSN:0897-4756 eISSN:1520-5002

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    Authorship:Corresponding author   Publisher:Chemistry of Materials  

    Fluoride-ion conductors have attracted great attention as solid electrolytes for all-solid-state fluoride-ion batteries with high energy densities surpassing those of conventional lithium-ion batteries. Well-known examples include fluorite-type PbSnF4 with intrinsic fluoride vacancies and tysonite-type La0.9Ba0.1F2.9 (LBF) with extrinsic fluoride vacancies introduced by aliovalent substitution. In contrast to the conventional dynamics of fluoride ions through fluoride vacancies, an isolated anion sublattice could provide a unique means for interstitial fluoride-ion diffusion because of its rotational flexibility. In this study, we employed Tl4.5SnF8.5, which contains fluoride ions located between isolated SnF6 octahedra, and investigated the relationship between the cell volume and the fluoride-ion conductivity upon varying the ionic radius of the tin site substituent with a fixed carrier amount. Tl4.5Sn0.9Y0.1F8.4 exhibited the maximum fluoride-ion conductivity and minimum activation energy. Ball milling of this material led to high room-temperature fluoride-ion conductivity comparable to that of LBF. Neural-network potential molecular dynamics was also used to elucidate the fluoride-ion diffusion mechanism. The fluoride ions of the SnF6 octahedra were found to undergo rotational motion, which mediated fluoride-ion diffusion and hopping of the interstitial fluoride ions. These dynamics of the isolated anion sublattice provide a new design strategy for fluoride-ion conductors to complement the previous approach based on the introduction of fluoride vacancies.

    DOI: 10.1021/acs.chemmater.4c01626

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  • Topological insulator as an efficient catalyst for oxidative carbonylation of amines

    Jiang Li, Jiazhen Wu, Sang-won Park, Masato Sasase, Tian-Nan Ye, Yangfan Lu, Masayoshi Miyazaki, Toshiharu Yokoyama, Tomofumi Tada, Masaaki Kitano, Hideo Hosono

    Science Advances   9 ( 38 )   eadh9104   2023.9

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    Authorship:Corresponding author   Language:Others   Publishing type:Research paper (scientific journal)  

  • Single-Molecule Identification of Nucleotides Using a Quantum Computer

    Masateru Taniguchi, Takahito Ohshiro, Tomofumi Tada

    The Journal of Physical Chemistry B   127 ( 30 )   6636 - 6642   2023.7   ISSN:1520-6106 eISSN:1520-5207

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    Authorship:Last author, Corresponding author   Language:Others   Publishing type:Research paper (scientific journal)   Publisher:American Chemical Society (ACS)  

    DOI: 10.1021/acs.jpcb.3c02918

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  • Ternary intermetallic LaCoSi as a catalyst for N2 activation Reviewed International journal

    Yutong Gong, Jiazhen Wu, Masaaki Kitano, Junjie Wang, Tian-nan Ye, Yasukazu Kobayashi, Kazuhisa Kishida, Hongsheng Yang, Tomofumi Tada, and Hideo Hosono

    Nature Catalysis   1   178 - 185   2018.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: https://doi.org/10.1038/s41929-017-0022-0

  • Orbital views of the electron transport in molecular devices Reviewed International journal

    Kazunari Yoshizawa Tomofumi Tada and Aleksander Staykov

    J. Am. Chem. Soc.   130   9406 - 9413   2008.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: https://doi.org/10.1021/ja800638t

  • Collective bending motion of a two-dimensionally correlated bowl-stacked columnar liquid crystalline assembly under a shear force

    Shoji, Y; Komiyama, R; Kobayashi, M; Kosaka, A; Kajitani, T; Haruki, R; Kumai, R; Adachi, SI; Tada, T; Karasawa, N; Nakano, H; Nakamura, H; Sakurai, H; Fukushima, T

    SCIENCE ADVANCES   9 ( 19 )   eadg8202   2023.5   ISSN:2375-2548

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    Language:English   Publisher:Science Advances  

    Stacked teacups inspired the idea that columnar assemblies of stacked bowl-shaped molecules may exhibit a unique dynamic behavior, unlike usual assemblies of planar disc- and rod-shaped molecules. On the basis of the molecular design concept for creating higher-order discotic liquid crystals, found in our group, we synthesized a sumanene derivative with octyloxycarbonyl side chains. This molecule forms an ordered hexagonal columnar mesophase, but unexpectedly, the columnar assembly is very soft, similar to sugar syrup. It displays, upon application of a shear force on solid substrates, a flexible bending motion with continuous angle variations of bowl-stacked columns while preserving the two-dimensional hexagonal order. In general, alignment control of higher-order liquid crystals is difficult to achieve due to their high viscosity. The present system that brings together higher structural order and mechanical softness will spark interest in bowl-shaped molecules as a component for developing higher-order liquid crystals with unique mechanical and stimuli-responsive properties.

    DOI: 10.1126/sciadv.adg8202

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  • Quasielastic neutron scattering probing H<sup>−</sup> dynamics in H<sup>−</sup> conductors LaH<sub>3−2x</sub>O<sub>x</sub> Reviewed

    Hiromu Tamatsukuri, Keiga Fukui, Soshi Iimura, Takashi Honda, Tomofumi Tada, Youichi Murakami, Jun-ichi Yamaura, Yoshio Kuramoto, Hajime Sagayama, Takeshi Yamada, Masato Matsuura, Kaoru Shibata, Maiko Kofu, Yukinobu Kawakita, Kazutaka Ikeda, Toshiya Otomo, Hideo Hosono

    Physical Review B   107 ( 18 )   184114   2023.5   ISSN:2469-9950 eISSN:2469-9969

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:American Physical Society (APS)  

    DOI: 10.1103/physrevb.107.184114

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    Other Link: http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.107.184114/fulltext

  • Electride Formation in Ba-P System and the Unexpected Structure Transition of Electrides under Pressure

    Cheng, WL; Li, K; Tada, T; Hosono, H; Wang, JJ

    JOURNAL OF PHYSICAL CHEMISTRY C   126 ( 39 )   16815 - 16824   2022.10   ISSN:1932-7447 eISSN:1932-7455

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    Publisher:Journal of Physical Chemistry C  

    It is believed that the anionic electrons localized in the crystallographic subnanometer space (void, channel, and interlayer) can stabilize electrides and affect their electronic and magnetic properties. However, the influence of anionic electrons on the stability and properties of electrides is not clear yet. In the present work, ab initio evolutionary structure searches, combined with the first-principles calculations, were employed to predict the stable structures of the Ba-P system under external pressures of 0-20 GPa. Among these predicted compounds, Ba5P3 and Ba8P5 were identified as 1D and 0D electrides, respectively. Our calculations proved that anionic electrons dominate the magnetic and electronic properties of Ba-P electrides. Moreover, it is revealed that anionic electrons have two effects on the stability of electrides: the stabilizing effect caused by the attraction of anionic electrons and the surrounding cations in both 0D and 1D electrides and the destabilizing effect caused by the repulsion between anionic electrons in 1D electrides. Upon the applied external pressure, both effects can be weakened in Ba5P3, while only the former effect was weakened in Ba8P5. Therefore, the 1D electride Ba5P3 becomes thermodynamically stable over the 0D electride Ba8P5 with increasing pressure, which is opposite with the previous concept that the low-dimensional electrides are usually more stable than the high-dimensional ones. The finding of this study may shed light on the design and synthesis of new electrides with different dimensions with the assistance of an external pressure.

    DOI: 10.1021/acs.jpcc.2c04042

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  • Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods

    Iskandarov A.M., Tada T.

    Materials and Design   222   2022.10   ISSN:02641275

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    Authorship:Last author, Corresponding author   Publisher:Materials and Design  

    Fast proton conductors are important materials for catalysis and energy conversion applications. The glassy coordination polymers are an important class of proton conductors due to their good mechanical moldability; however, their conductivity has been limited to ca. 10 mS cm−1 at 100 °C. The systematic design of coordination polymers with fast proton conduction requires an atomistic simulation method that can describe long-range proton diffusion within an affordable computational time. The methodologies of atomistic simulations are separately limited and cannot fairly describe the long-range proton conduction in non-crystalline materials. In this work, we develop a hybrid approach that combines the molecular dynamics based on a conventional force-field and the kinetic Monte Carlo method, which allows for the large-scale (thousands of atoms) and long time (few nanoseconds) simulation of the long-range ionic diffusion in non-crystalline materials. Based on the developed approach, we propose and confirm a design concept for a fast proton-conducting coordination polymer based on Zn2+ ions and phosphoric acid.

    DOI: 10.1016/j.matdes.2022.111094

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  • Electride Formation in Ba–P System and the Unexpected Structure Transition of Electrides under Pressure Reviewed International journal

    126   16815 - 16824   2022.9

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    DOI: https://doi.org/10.1021/acs.jpcc.2c04042

  • Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular Reviewed International journal

    Albert Iskandarov, Tomofumi Tada

    Materials & Design   222   111094-1 - 111094-8   2022.8

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    DOI: https:// doi.org/10.1016/j.matdes.2022.111094

  • Resource estimations for the Hamiltonian simulation in correlated electron materials Reviewed International journal

    S. Kanno, S. Endo, T. Utsumi, and T. Tada

    Phys. Rev. A   106 ( 1 )   012612-1 - 012612-9   2022.7   ISSN:2469-9926 eISSN:2469-9934

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    DOI: 10.1103/PhysRevA.106.012612

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  • Characteristic mechanism for fast H<SUP>- </SUP>conduction in LaH<sub>2.5</sub>O<sub>0.25</sub>

    Iskandarov, A; Tada, T; Iimura, S; Hosono, H

    ACTA MATERIALIA   230   2022.5   ISSN:1359-6454 eISSN:1873-2453

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    Publisher:Acta Materialia  

    Solid hydrides are a new class of ionic conductors promising for future applications for hydrogen-carrier, catalysis, and energy conversion. The record-high H− conductivity reported for LaH2.5O0.25 is caused by extraordinarily large pre-exponential factor, which cannot be justified within any simple diffusion picture. To reveal H− dynamics in LaH2.5O0.25 on atomistic level, we developed DFT-based neural-network-potential for large-scale molecular dynamics (MD) simulation and discovered the H− diffusion mechanism: the stoichiometric vacancies are ordered and almost immobile, but they can be rarely kicked-out and become fast mobile vacancies that migrate in a coupled manner with 3H− ring-like rotations. The MD and DFT phonon analysis reveal that the mobile vacancy formation gives rise to an extremely large entropy leading to the anomalously large pre-exponential factor, and that the anharmonicity of H− vibrations causes the large pre-exponential factor. A design concept for faster H− conductor is proposed based on the present finding.

    DOI: 10.1016/j.actamat.2022.117825

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  • Characteristic mechanism for fast H- conduction in LaH2.5O0.25 Reviewed International journal

    Albert Iskandarov, Tomofumi Tada, Soshi Iimura, Hideo Hosono

    Acta Materialia   230   117825   2022.3

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    DOI: doi.org/10.1016/j.actamat.2022.117825

  • Suppression of Rayleigh Scattering in Silica Glass by Codoping Boron and Fluorine: Molecular Dynamics Simulations with Force-Matching and Neural Network Potentials

    Urata, S; Nakamura, N; Tada, T; Tan, AR; Gómez-Bombarelli, R; Hosono, H

    JOURNAL OF PHYSICAL CHEMISTRY C   126 ( 4 )   2264 - 2275   2022.2   ISSN:1932-7447 eISSN:1932-7455

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    Publisher:Journal of Physical Chemistry C  

    Rayleigh scattering attributed to the density fluctuation of silica glass is considered as the intrinsic origin of optical loss in glass fiber. Therefore, minimizing the density fluctuation is key to improving the information and telecommunications networks. In this study, classical molecular dynamics (MD) simulations were employed to theoretically examine the effectiveness of codoping boron and fluorine for ameliorating the homogeneity of silica glass. For the MD simulations, the force-matching potential (FMP) with a Buckingham formula was developed by optimizing the parameters to reproduce the force and energy calculated by the density functional theory (DFT). The accuracy of the FMP was confirmed via comparisons with available experimental data as well as glass models constructed using the neural network potential, which was superior in reproducing the force and energy of the DFT data to the FMP. As a result, the small amount of boron and fluorine added to the silica glass was found not to deteriorate the density fluctuation of silica glass. The additives reduce the viscosity of silica glass, which leads to a lower fictive temperature and, thus, to a better homogeneity. Consequently, the codoping of boron and fluorine was suggested as a possible solution to suppress the Rayleigh scattering of optical glass fiber.

    DOI: 10.1021/acs.jpcc.1c10300

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  • Room-Temperature Fast H Conduction in Oxygen-Substituted Lanthanum Hydride

    144 ( 4 )   1523 - 1527   2022.2

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    DOI: 10.1021/jacs.1c11353

  • Room-temperature fast H− conduction in oxygen-substituted lanthanum hydride Reviewed International journal

    144   1523 - 1527   2022.1

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    DOI: 10.1021/jacs.1c11353

  • Suppression of Rayleigh Scattering in Silica Glass by Co-doping of Boron and Fluorine: Molecular Dynamics Simulations with Force-Matching and Neural Network Potentials Reviewed International journal

    Shingo Urata, Nobuhiro Nakamura, Tomofumi Tada, Aik Rui Tan, Rafael Gomez-Bombarelli, Hideo Hosono

    J. Phys. Chem. C   126 ( 4 )   2264 - 2275   2022.1

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    DOI: https://doi.org/10.1021/acs.jpcc.1c10300

  • Electronic Correlation Strength of Inorganic Electrides from First Principles Reviewed International journal

    Shu Kanno, Tomofumi Tada, Takeru Utsumi, Kazuma Nakamura, Hideo Hosono

    J. Phys. Chem. Lett.   12 ( 50 )   12020 - 12025   2021.12

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    DOI: https://doi.org/10.1021/acs.jpclett.1c03637

  • Accurate meso-scale dynamics by kinetic Monte Carlo simulation via free energy multicanonical sampling: oxygen vacancy diffusion in BaTiO3 Reviewed International journal

    Hiroya Nakata, Masaaki Araidai, Shandan Bai, Hiromichi Hirano, and Tomofumi Tada

    Science and Technology of Advanced Materials: Methods   1   109 - 122   2021.8

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    DOI: doi.org/10.1080/27660400.2021.1930915

  • Control of dominant conduction orbitals by peripheral substituents in paddle-wheel diruthenium alkynyl molecular junctions

    Shiori Ogawa, Swarup Chattopadhyay, Yuya Tanaka, Tatsuhiko Ohto, Tomofumi Tada, Hirokazu Tada, Shintaro Fujii, Tomoaki Nishino, Munetaka Akita

    Chemical Science   12 ( 32 )   10871 - 10877   2021.8

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    DOI: 10.1039/d1sc02407h

  • Control of Dominant Conduction Orbitals by Peripheral Substituents in Paddle-Wheel Diruthenium Alkynyl Molecular Junctions Reviewed International journal

    Shiori Ogawa, Swarup Chattopadhyay, Yuya Tanaka, Tatsuhiko Ohto, Tomofumi Tada, Hirokazu Tada, Shintaro Fujii, Tomoaki Nishino, Munetaka Akita

    Chem. Sci.   12   10871 - 10877   2021.7

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    DOI: 10.1039/d1sc02407h

  • Organometallic Molecular Wires with Thioacetylene Backbones, trans-{RS-(C≡C)<inf>n</inf>}<inf>2</inf>Ru(phosphine)<inf>4</inf>: High Conductance through Non-Aromatic Bridging Linkers

    27 ( 37 )   9666 - 9673   2021.7

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    In this work, the design, synthesis, and single-molecule conductance of ethynyl- and butadiynyl-ruthenium molecular wires with thioether anchor groups [RS=n-C6H13S, p-tert-Bu−C6H4S), trans-{RS−(C≡C)n}2Ru(dppe)2 (n=1 (1R), 2 (2R); dppe: 1,2-bis(diphenylphosphino)ethane) and trans-(n-C6H13S−C≡C)2Ru{P(OMe)3}4 3hex] are reported. Scanning tunneling microscope break-junction study has revealed conductance of the organometallic molecular wires with the thioacetylene backbones higher than that of the related organometallic wires having arylethynylruthenium linkages with the sulfur anchor groups, trans-{p-MeS−C6H4-(C≡C)n}2Ru(phosphine)4 4n (n=1, 2) and trans-(Th−C≡C)2Ru(phosphine)4 5 (Th=3-thienyl). It should be noted that the molecular junctions constructed from the butadiynyl wire 2R, trans-{Au−RS−(C≡C)2}2Ru(dppe)2 (Au: gold metal electrode), show conductance comparable to that of the covalently linked polyynyl wire with the similar molecular length, trans-{Au−(C≡C)3}2Ru(dppe)2 63. The DFT non-equilibrium Green's function (NEGF) study supports the highly conducting nature of the thioacetylene molecular wires through HOMO orbitals.

    DOI: 10.1002/chem.202100828

  • Crystal and Electronic Structure Engineering of Tin Monoxide by External Pressure Reviewed International journal

    Kun Li, Junjie Wang, Vladislav A. Blatov, Yutong Gong, Naoto Umezawa, Tomofumi Tada, Hideo Hosono, Artem R. Oganov

    Journal of Advanced Ceramics   2021.4

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    DOI: 10.21203/rs.3.rs-128647/v1

  • Organometallic Molecular Wires with Thioacetylene Backbones, trans-{RS-(C≡C)n}2Ru(phosphine)4: High Conductance Through Non-Aromatic Bridging Linkers Reviewed International journal

    2021.4

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    DOI: https://doi.org/10.1002/chem.202100828

  • Molecular dynamics study on the co‐doping effect of Al2O3 and fluorine to reduce Rayleigh scattering of silica glass Reviewed International journal

    2021.3

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    DOI: https://doi.org/10.1111/jace.17774

  • Stabilization Factor of Anion-Excess Fluorite Phase for Fast Anion Conduction

    Keiga Fukui, Soshi Iimura, Junjie Wang, Tomofumi Tada, Takashi Honda, Kazutaka Ikeda, Toshiya Otomo, Hideo Hosono

    Chemistry of Materials   33 ( 5 )   1867 - 1874   2021.3

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    DOI: 10.1021/acs.chemmater.1c00064

  • Single-molecule junctions of multinuclear organometallic wires: long-range carrier transport brought about by metal-metal interaction

    Yuya Tanaka, Yuya Kato, Kaho Sugimoto, Reo Kawano, Tomofumi Tada, Shintaro Fujii, Manabu Kiguchi, Munetaka Akita

    Chemical Science   12 ( 12 )   4338 - 4344   2021.3

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    DOI: 10.1039/d0sc06613c

  • Single-molecule junctions of multinuclear organometallic wires: long-range carrier transport brought about by metal–metal interaction Reviewed International journal

    12   4338 - 4344   2021.2

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    DOI: https://doi.org/10.1039/D0SC06613C

  • Stabilization Factor of Anion-Excess Fluorite Phase for Fast Anion Conduction Reviewed International journal

    Keiga Fukui, Soshi Iimura, Junjie Wang, Tomofumi Tada, Takashi Honda, Kazutaka Ikeda, Toshiya Otomo, Hideo Hosono

    Chem. Mat.   33 ( 5 )   1867 - 1874   2021.2

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    DOI: https://doi.org/10.1021/acs.chemmater.1c00064

  • Many-body calculations for periodic materials via restricted Boltzmann machine-based VQE Reviewed International journal

    Shu Kanno and Tomofumi Tada

    Quantum Sci. Technol.   6   025015   2021.2

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  • How fluorine minimizes density fluctuations of silica glass: Molecular dynamics study with machine-learning assisted force-matching potential Reviewed International journal

    Shingo Urata, Nobuhiro Nakamura, Kento Aiba, Tomofumi Tada, Hideo Hosono

    Materials & Design   1   109210   2021.1

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    DOI: https://doi.org/10.1016/j.matdes.2020.109210

  • Single-Molecule Junction of a Cationic Rh(III) Polyyne Molecular Wire

    Yuya Tanaka, Kohei Ohmura, Shintaro Fujii, Tomofumi Tada, Manabu Kiguchi, Munetaka Akita

    Inorganic Chemistry   59 ( 18 )   13254 - 13261   2020.9

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    DOI: 10.1021/acs.inorgchem.0c01609

  • Single-Molecule Junction of a Cationic Rh(III) Polyyne Molecular Wire Invited Reviewed International journal

    Yuya Tanaka, Kohei Ohmura, Shintaro Fujii, Tomofumi Tada, Manabu Kiguchi, Munetaka Akita

    Inorg. Chem.   59 ( 18 )   13254 - 13261   2020.8

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    DOI: 10.1021/acs.inorgchem.0c01609

  • Vacancy-enabled N2 activation for ammonia synthesis on an Ni-loaded catalyst Invited Reviewed International journal

    Tian-Nan Ye, Sang-Won Park, Yangfan Lu, Jiang Li, Masato Sasase, Masaaki Kitano, Tomofumi Tada, Hideo Hosono

    Nature   583 ( 15 )   391 - 395   2020.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1038/s41586-020-2464-9

  • Computational Prediction of Boron-Based MAX Phases and Mxene Derivatives Reviewed International journal

    Nanxi Miao, Junjie Wang, Yutong Gong, Jiazhen Wu, Haiyang Niu, Shiyao Wang, Kun Li, Artem R. Oganov, Tomofumi Tada, and Hideo Hosono

    Chem. Mater.   32   6947 - 6957   2020.7

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    DOI: 10.1021/acs.chemmater.0c02139?ref=pdf

  • Hybrid Molecular Junctions Using Au−S and Au−π Bindings Invited Reviewed International journal

    124 ( 17 )   9261 - 9268   2020.6

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    Electrically conductive molecular junctions are highly desirable components for applications in future molecular-scale electronic circuits. Here, we demonstrate an electrically conductive hybrid molecular junction that consists of Au-S and Au-πbindings using a sumanene derivative with three phosphine-sulfide anchoring groups at the periphery of the sumanene backbone. The molecular junction was prepared between the Au electrodes by the scanning tunneling microscopy-based break junction method. The three anchoring groups and the sumanene backbone in the junction form the Au-S chemical bonds and Au-πdirect bonds, respectively. The Au-S chemical binding immobilized the molecule on the Au electrode and provided the high mechanical stability of the junction, while the direct Au-πbinding led to the large metal-molecule electric coupling and high electronic conductance of the molecular junction. This study analyzes the molecular design of the electrically conductive molecular junctions based on the hybrid binding groups.

    DOI: 10.1021/acs.jpcc.9b11725

  • Transition Metal doped Ru Nanoparticles Loaded on Metal Hydrides for Efficient Ammonia Synthesis from First Principles Invited Reviewed International journal

    Takuya Nakano, Tomofumi Tada, and Hideo Hosono

    J. Phys.Chem. C   124   1529 - 1534   2020.1

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    DOI: 10.1021/acs.jpcc.9b10544

  • First-Principles and Microkinetic Study on the Mechanism for Ammonia Synthesis Using Ru-Loaded Hydride Catalyst Reviewed International journal

    Takuya Nakao, Tomofumi Tada, Hideo Hosono

    J. Phys.Chem. C   124   2070 - 2078   2020.1

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    DOI: 10.1021/acs.jpcc.9b10850

  • The role of lattice vibration in the terahertz region for proton conduction in 2D metal-organic frameworks Invited Reviewed International journal

    Tomoya Itakura, Hiroshi matsui, Tomofumi Tada, Susumu Kitagawa, Aude Demessence, and Datoshi Horike

    Chem. Sci.   11   1538 - 1541   2020.1

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    DOI: 10.1039/c9sc05757a

  • Low-Temperature Synthesis of Perovskite Oxynitride-Hydrides as Ammonia Synthesis Catalysts Reviewed

    Masaaki Kitano, Jun Kujirai, Kiya Ogasawara, Satoru Matsuishi, Tomofumi Tada, Hitoshi Abe, Yasuhiro Niwa, Hideo Hosono

    Journal of the American Chemical Society   2019.12

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    DOI: 10.1021/jacs.9b10726

  • Palladium-bearing intermetallic electride as an efficient and stable catalyst for Suzuki cross-coupling reactions Reviewed

    Ye Tian-Nan, Lu Yangfan, Xiao Zewen, Li Jiang, Nakao Takuya, Abe Hitoshi, Niwa Yasuhiro, Kitano Masaaki, Tada Tomofumi, Hosono Hideo

    NATURE COMMUNICATIONS   10 ( 1 )   2019.12

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    Palladium-bearing intermetallic electride as an efficient and stable catalyst for Suzuki cross-coupling reactions
    <title>Abstract</title>Suzuki cross-coupling reactions catalyzed by palladium are powerful tools for the synthesis of functional organic compounds. Excellent catalytic activity and stability require negatively charged Pd species and the avoidance of metal leaching or clustering in a heterogeneous system. Here we report a Pd-based electride material, Y3Pd2, in which active Pd atoms are incorporated in a lattice together with Y. As evidenced from detailed characterization and density functional theory (DFT) calculations, Y3Pd2 realizes negatively charged Pd species, a low work function and a high carrier density, which are expected to be beneficial for the efficient Suzuki coupling reaction of activated aryl halides with various coupling partners under mild conditions. The catalytic activity of Y3Pd2 is ten times higher than that of pure Pd and the activation energy is lower by nearly 35&#37;. The Y3Pd2 intermetallic electride catalyst also exhibited extremely good catalytic stability during long-term coupling reactions.

    DOI: 10.1038/s41467-019-13679-0

  • Characteristic fast H- ion conduction in oxygen-substituted lanthanum hydride Reviewed

    Fukui Keiga, Iimura Soshi, Tada Tomofumi, Fujitsu Satoru, Sasase Masato, Tamatsukuri Hiromu, Honda Takashi, Ikeda Kazutaka, Otomo Toshiya, Hosono Hideo

    NATURE COMMUNICATIONS   10 ( 1 )   2019.6

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    Characteristic fast H- ion conduction in oxygen-substituted lanthanum hydride
    Fast ionic conductors have considerable potential to enable technological development for energy storage and conversion. Hydride (H−) ions are a unique species because of their natural abundance, light mass, and large polarizability. Herein, we investigate characteristic H− conduction, i.e., fast ionic conduction controlled by a pre-exponential factor. Oxygen-doped LaH3 (LaH3−2xOx) has an optimum ionic conductivity of 2.6 × 10−2 S cm−1, which to the best of our knowledge is the highest H− conductivity reported to date at intermediate temperatures. With increasing oxygen content, the relatively high activation energy remains unchanged, whereas the pre-exponential factor decreases dramatically. This extraordinarily large pre-exponential factor is explained by introducing temperature-dependent enthalpy, derived from H− trapped by lanthanum ions bonded to oxygen ions. Consequently, light mass and large polarizability of H−, and the framework comprising densely packed H− in LaH3−2xOx are crucial factors that impose significant temperature dependence on the potential energy and implement characteristic fast H− conduction.

    DOI: 10.1038/s41467-019-10492-7

  • Discovery of hexagonal ternary phase Ti₂InB₂ and its evolution to layered boride TiB Invited Reviewed International journal

    10   2284   2019.5

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    DOI: 10.1038/s41467-019-10297-8

  • Triptycene Tripods for the Formation of Highly Uniform and Densely Packed Self-Assembled Monolayers with Controlled Molecular Orientation Reviewed

    Fumitaka Ishiwari, Giulia Nascimbeni, Eric Sauter, Hiromu Tago, Yoshiaki Shoji, Shintaro Fujii, Manabu Kiguchi, Tomofumi Tada, Michael Zharnikov, Egbert Zojer, Takanori Fukushima

    Journal of the American Chemical Society   141 ( 14 )   5995 - 6005   2019.4

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    Triptycene Tripods for the Formation of Highly Uniform and Densely Packed Self-Assembled Monolayers with Controlled Molecular Orientation
    When employing self-assembled monolayers (SAMs) for tuning surface and interface properties, organic molecules that enable strong binding to the substrate, large-area structural uniformity, precise alignment of functional groups, and control of their density are highly desirable. To achieve these goals, tripod systems bearing multiple bonding sites have been developed as an alternative to conventional monodentate systems. Bonding of all three sites has, however, hardly been achieved, with the consequence that structural uniformity and orientational order in tripodal SAMs are usually quite poor. To overcome that problem, we designed 1,8,13-trimercaptomethyltriptycene (T1) and 1,8,13-trimercaptotriptycene (T2) as potential tripodal SAM precursors and investigated their adsorption behavior on Au(111) combining several advanced experimental techniques and state-of-the-art theoretical simulations. Both SAMs adopt dense, nested hexagonal structures but differ in their adsorption configurations and structural uniformity. While the T2-based SAM exhibits a low degree of order and noticeable deviation from the desired tripodal anchoring, all three anchoring groups of T1 are equally bonded to the surface as thiolates, resulting in an almost upright orientation of the benzene rings and large-area structural uniformity. These superior properties are attributed to the effect of conformationally flexible methylene linkers at the anchoring groups, absent in the case of T2. Both SAMs display interesting electronic properties, and, bearing in mind that the triptycene framework can be functionalized by tail groups in various positions and with high degree of alignment, especially T1 appears as an ideal docking platform for complex and highly functional molecular films.

    DOI: 10.1021/jacs.9b00950

  • First-Principles Study of the Adsorption Behavior of Triptycene Molecular Tripods on Au(111): Site-Selectivity and Unambiguous Molecular Orientation Reviewed International journal

    Tomofumi Tada, Fumitaka Ishiwari, Yoshiaki Shoji, and Takanori Fukushima

    J. Phys. Chem. C   123   4401 - 4406   2019.2

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    DOI: 10.1021/acs.jpcc.9b00869

  • Anionic Ferrocene and its Unique Electronic State Reviewed International journal

    Masaichi Saito, Naoki Matsunaga, Jumpei Hamada, Shunsuke Furukawa, Tomofumi Tada, and Rolfe H. Herber

    Chem. Lett.   48   163 - 165   2019.1

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    DOI: 10.1246/cl.180880

  • Ring Shape-Dependent Self-Sorting of Pillar[n]arenes Assembled on a Surface Reviewed International journal

    Tomoki Ogoshi, Shu Takashima, Natsumi Inada, Hitoshi Asakawa, Takeshi Fukuma, Yoshiaki Shoji, Takashi Kajitani, Takanori Fukushima, Tomofumi Tada, Tomonori Dotera, and Tada-aki Yamagishi

    Comms. Chem.   1-92   1 - 7   2018.12

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    DOI: 10.1038/s42004-018-0094-z

  • Enhanced Catalytic Ammonia Synthesis with Transformed BaO Reviewed

    Hattori Masashi, Mori Taiyo, Arai Tomohiro, Inoue Yasunori, Sasase Masato, Tada Tomofumi, Kitano Masaaki, Yokoyama Toshiharu, Hara Michikazu, Hosono Hideo

    ACS CATALYSIS   8 ( 12 )   10977 - 10984   2018.12

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    Enhanced Catalytic Ammonia Synthesis with Transformed BaO
    © 2018 American Chemical Society. We report that a simple mixture of BaO and CaH2 powders with ruthenium nanoparticles acts as an effective heterogeneous catalyst for low-temperature ammonia synthesis with a very small activation energy (41 kJ mol-1). The high catalytic performance of this material is not due to either the original CaH2 or BaO particles but to BaO transformed by reaction with CaH2. The transformed BaO contains BaH2, a stable and strong electron-donating material that facilitates a reversible hydrogen storage-release reaction and significantly enhances electron donation to Ru, which results in high catalytic performance.

    DOI: 10.1021/acscatal.8b02839

  • Controlling stacking order and charge transport in -stacks of aromatic molecules based on surface assembly Reviewed

    Iwane Madoka, Tada Tomofumi, Osuga Takafumi, Murase Takashi, Fujita Makoto, Nishino Tomoaki, Kiguchi Manabu, Fujii Shintaro

    CHEMICAL COMMUNICATIONS   54 ( 88 )   12443 - 12446   2018.11

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    Controlling stacking order and charge transport in -stacks of aromatic molecules based on surface assembly
    Here, we report a facile procedure based on surface self-assembly for controlling the π-π stacking order and relevant rectified charge transport properties in stacks of aromatic molecules on a single-molecule scale. A high rectification ratio of 10 was achieved and the rectification direction was uniquely determined by the controlled stacking order of the aromatic molecules on the graphene layers of HOPG.

    DOI: 10.1039/c8cc06430j

  • Realization of Mott-insulating electrides in dimorphic Yb5Sb3 Reviewed International journal

    YangfanLu, Jiang Li, Jiazhen Wu, Shu Kanno, Tomofumi Tada, and Hideo Hosono

    Phys. Rev. B   98   125128-1 - 125128-12   2018.9

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    DOI: 10.1103/PhysRevB.98.125128

  • "Doping" of Polyyne with an Organometallic Fragment Leads to Highly Conductive Metallapolyyne Molecular Wire Reviewed

    Tanaka Yuya, Kato Yuya, Tada Tomofumi, Fujii Shintaro, Kiguchi Manabu, Akita Munetaka

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   140 ( 32 )   10080 - 10084   2018.8

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    "Doping" of Polyyne with an Organometallic Fragment Leads to Highly Conductive Metallapolyyne Molecular Wire
    Exploration of highly conductive molecules is essential to achieve single-molecule electronic devices. The present paper describes the results on single-molecule conductance study of polyyne wires doped with the organometallic Ru(dppe)2 fragment, X - (C≡C)n - Ru(dppe)2 - (C≡C)n - X. The metallapolyyne wires end-capped with the gold fragments (X = AuL) are subjected to single-molecule conductance measurements with the STM break junction technique, which reveal the high conductance (10-3-10-2 G0; n = 2-4) with the low attenuation factor (0.25 Å-1) and the low contact resistance (33 kω). A unique "'doping'" effect of Ru(dppe)2 fragment was found to lead to the high performance as suggested by the hybrid density functional theory-nonequilibrium green function calculation.

    DOI: 10.1021/jacs.8b04484

  • Wave-packet multi-scale simulations based on a non-linear tight-binding Hamiltonian for carrier transport in π-conjugated polymers Reviewed International journal

    2   1351 - 1359   2018.5

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    DOI: 10.1039/C7QM00591A

  • High Electron Density on Ru in Intermetallic YRu2: The Application to Catalyst for Ammonia Synthesis Reviewed International journal

    Takaya Ogawa, Yasukazu Kobayashi, Hiroshi Mizoguchi, Masaaki Kitano, Hitoshi Abe, Tomofumi Tada, Yoshitake Toda, Yasuhiro Niwa, and Hideo Hosono

    J. Phys. Chem. C,   122   10468 - 10475   2018.4

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    DOI: 10.1021/acs.jpcc.8b02128

  • Large Oblate Hemispheroidal Ruthenium Particles Supported on Calcium Amide as Efficient Catalysts for Ammonia Decomposition Reviewed International journal

    Kazuhisa Kishida, Masaaki Kitano, Yasunori Inoue, Masato Sasase, Takuya Nakao, Tomofumi Tada, Hitoshi Abe, Yasuhiro Niwa, Toshiharu Yokoyama, Michikazu Hara, and Hideo Hosono

    Chem. Eur. J.   24   7976 - 7984   2018.3

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    DOI: https://doi.org/10.1002/chem.201800467

  • Dopant driven tuning of the hydrogen oxidation mechanism at the pore/nickel/zirconia triple phase boundary Reviewed International journal

    Albert M. Iskandarov and Tomofumi Tada

    Phys. Chem. Chem. Phys.   20   12574 - 12588   2018.3

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    DOI: 10.1039/c7cp08572a

  • Self-organized Ruthenium-Barium Core-Shell Nanoparticles on a Mesoporous Calcium Amide Matrix for Efficient Low-Temperature Ammonia Synthesis Reviewed International journal

    Masaaki Kitano, Yasunori Inoue, Masato Sasase, Kazuhisa Kishida, Yasukazu Kobayashi, Kohei Nishiyama, Tomofumi Tada, Shigeki Kawamura, Toshiharu Yokoyama, Michikazu Hara, and Hideo Hosono

    Angew. Chem. Int. Ed   57   2648 - 2652   2018.1

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  • First principles evolutionary search for new electrides along the dimensionality of anionic electrons Reviewed International journal

    Tomofumi Tada, Junjie Wang, and Hideo Hosono

    Journal of Computer Chemistry-Japan,   16   135 - 138   2017.12

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    DOI: 10.2477/jccj.2017-0067

  • Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation Reviewed

    Junjie Wang, Kota Hanzawa, Hidenori Hiramatsu, Junghwan Kim, Naoto Umezawa, Koki Iwanaka, Tomofumi Tada, Hideo Hosono

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   139 ( 44 )   15668 - 15680   2017.11

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    DOI: 10.1021/jacs.7b06279

  • Copper-Based Intermetallic Electride Catalyst for Chemoselective Hydrogenation Reactions Reviewed International journal

    Tian-Nan Ye, Yangfan Lu, Jiang Li, Takuya Nakao, Hongsheng Yang, Tomofumi Tada, Masaaki Kitano and Hideo Hosono

    J. Am. Chem. Soc.   139   17089 - 17097   2017.11

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    DOI: https://doi.org/10.1021/jacs.7b08252

  • Anchoring Bond between Ru and N Atoms of Ru/Ca2NH Catalyst: Crucial for the High Ammonia Synthesis Activity Reviewed International journal

    Hitoshi Abe, Yasuhiro Niwa, Masaaki Kitano, Yasunori Inoue, Masato Sasase, Takuya Nakao, Tomofumi Tada, Toshiharu Yokoyama, Michikazu Hara, Hideo Hosono

    J. Phys. Chem. C,   121 ( 38 )   20900 - 20904   2017.9

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    DOI: 10.1021/acs.jpcc.7b07268

  • Predictive Microkinetic Model for Solid Oxide Fuel Cell Patterned Anode: Based on an Extensive Literature Survey and Exhaustive Simulations Reviewed

    Shixue Liu, Arief Muhammad, Kazuya Mihara, Takayoshi Ishimoto, Tomofumi Tada, Michihisa Koyama

    JOURNAL OF PHYSICAL CHEMISTRY C   121 ( 35 )   19069 - 19079   2017.9

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    DOI: 10.1021/acs.jpcc.7b05914

  • Full Atomistic Kinetic Monte Carlo and First Principles study on Electromotive Force of SOFC with Direct Counting Approach Reviewed International journal

    Tomofumi Tada

    ECS Transactions   78   2815 - 2822   2017.8

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    DOI: 10.1149/07801.2815ecst

  • First-Principles Study of Dopant Effect on Hydrogen Oxidation in Anode of Solid Oxide Fuel Cell Reviewed International journal

    Albert M. Iskandarov and Tomofumi Tada

    ECS Transactions   78   1469 - 1475   2017.8

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    DOI: 10.1149/07801.1469ecst

  • Semimetallic Two-Dimensional TiB12: Improved Stability and Electronic Properties Tunable by Biaxial Strain Reviewed

    Junjie Wang, Mohammad Khazaei, Masao Arai, Naoto Umezawa, Tomofumi Tada, Hideo Hosono

    CHEMISTRY OF MATERIALS   29 ( 14 )   5922 - 5930   2017.7

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    DOI: 10.1021/acs.chemmater.7b01433

  • Multi-Scale, Multi-Physics Approach for Solid Oxide Fuel Cell Anode Reaction Reviewed

    Shixue Liu, Shusheng Liu, Leton Chandra Saha, Albert M Iskandarov, Zhenjun Jiao, Shotaro Hara, Takayoshi Ishimoto, Tomofumi Tada, Yoshitaka Umeno, Naoki Shikazono, Syo Matsumura, Michihisa Koyama

    ECS Transactions   78 ( 1 )   2835 - 2844   2017.5

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    Multi-Scale, Multi-Physics Approach for Solid Oxide Fuel Cell Anode Reaction
    © The Electrochemical Society. The electrode performance in solid oxide fuel cell depends both on electrode materials and microstructure. Therefore, it is important to breakdown the complexity of multi-physics in the porous electrode into processes in different scales. To clarify the multi-physics toward better electrode design, the use of both the advanced measurement and the simulation techniques is inevitable. For this purpose, we have taken the combined top-down and bottom-up approaches. In this manuscript, we discuss the practical issues in multi-scale, multi-physics simulation, focusing on the local activity of Ni-YSZ anode.

    DOI: 10.1149/07801.2835ecst

  • Triphosphasumanene Trisulfide: High Out-of-Plane Anisotropy and Janus-Type pi-Surfaces Reviewed

    Shunsuke Furukawa, Yuki Suda, Junji Kobayashi, Takayuki Kawashima, Tomofumi Tada, Shintaro Fujii, Manabu Kiguchi, Masaichi Saito

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   139 ( 16 )   5787 - 5792   2017.4

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    DOI: 10.1021/jacs.6b12119

  • Surface electron states on the quasi-two-dimensional excess-electron compounds Ca2N and Y2C Reviewed

    Takeshi Inoshita, Seiji Takemoto, Tomofumi Tada, Hideo Hosono

    PHYSICAL REVIEW B   95 ( 16 )   2017.4

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    DOI: 10.1103/PhysRevB.95.165430

  • A Stable, Soluble, and Crystalline Supramolecular System with a Triplet Ground State Reviewed

    Tsukasa Futagoishi, Tomoko Aharen, Tatsuhisa Kato, Azusa Kato, Toshiyuki Ihara, Tomofumi Tada, Michihisa Murata, Atsushi Wakamiya, Hiroshi Kageyama, Yoshihiko Kanemitsu, Yasujiro Murata

    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION   56 ( 15 )   4261 - 4265   2017.4

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    DOI: 10.1002/anie.201701212

  • Interlayer states arising from anionic electrons in the honeycomb-lattice-based compounds AeAlSi (Ae = Ca, Sr, Ba) Reviewed

    Yangfan Lu, Tomofumi Tada, Yoshitake Toda, Shigenori Ueda, Jiazhen Wu, Jiang Li, Koji Horiba, Hiroshi Kumigashira, Yaoqing Zhang, Hideo Hosono

    PHYSICAL REVIEW B   95 ( 12 )   2017.3

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    DOI: 10.1103/PhysRevB.95.125117

  • The Key Indicator for the Control of Metal Particle Sizes on Supports from First-Principles and Experimental Observation Reviewed

    Takuya Nakao, Tomofumi Tada, Masaaki Kitano, Masato Sasase, Hideo Hosono

    JOURNAL OF PHYSICAL CHEMISTRY C   120 ( 38 )   21879 - 21887   2016.9

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    DOI: 10.1021/acs.jpcc.6b03400

  • Resolving metal-molecule interfaces at single-molecule junctions Reviewed

    Yuki Komoto, Shintaro Fujii, Hisao Nakamura, Tomofumi Tada, Tomoaki Nishino, Manabu Kiguchi

    SCIENTIFIC REPORTS   6   2016.5

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    DOI: 10.1038/srep26606

  • Difficulty of carrier generation in orthorhombic PbO Reviewed

    Min Liao, Seiji Takemoto, Zewen Xiao, Yoshitake Toda, Tomofumi Tada, Shigenori Ueda, Toshio Kamiya, Hideo Hosono

    JOURNAL OF APPLIED PHYSICS   119 ( 16 )   2016.4

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    DOI: 10.1063/1.4947456

  • Essential role of hydride ion in ruthenium-based ammonia synthesis catalysts Reviewed International journal

    Masaaki Kitano, Yasunori Inoue, Hiroki Ishikawa, Kyosuke Yamagata, Takuya Nakao, Tomofumi Tada, Satoru Matsuishi, Toshiharu Yokoyama, Michikazu Hara and Hideo Hosono

    Chem. Sci.   7   4036 - 4043   2016.4

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    DOI: 10.1039/C6SC00767H

  • Organometallic molecular wires as versatile modules for energy-level alignment of the metal-molecule-metal junction Reviewed International journal

    Kaho Sugimoto, Yuya Tanaka, Shintaro Fujii, Tomofumi Tada, Manabu Kiguchi, and Munetaka Akita

    Chem. Comm.   52   5796 - 5799   2016.3

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    DOI: 10.1039/C6CC01705C

  • Water Durable Electride Y5Si3: Electronic Structure and Catalytic Activity for Ammonia Synthesis Reviewed

    Yangfan Lu, Jiang Li, Tomofumi Tada, Yoshitake Toda, Shigenori Ueda, Toshiharu Yokoyama, Masaaki Kitano, Hideo Hosono

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   138 ( 12 )   3970 - 3973   2016.3

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    DOI: 10.1021/jacs.6b00124

  • Theoretical study on temperature effect of electronic structure and spin state in LaCoO3 by using density functional theory Reviewed

    Takayoshi Ishimoto, Yumi Ito, Tomofumi Tada, Ryo Oike, Takashi Nakamura, Koji Amezawa, Michihisa Koyama

    SOLID STATE IONICS   285   195 - 201   2016.2

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    DOI: 10.1016/j.ssi.2015.08.017

  • Zirconium-peroxo embedded in non-stoichiometric yttria stabilized zirconia (110) from first-principles Reviewed

    Seiji Takemoto, Tomofumi Tada

    SOLID STATE IONICS   285   215 - 221   2016.2

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    DOI: 10.1016/j.ssi.2015.05.011

  • Molecular design of electron transport with orbital rule: toward conductance-decay free molecular junctions Reviewed International journal

    Tomofumi Tada and Kazunari Yoshizawa

    Phys. Chem. Chem. Phys.   17   32099 - 32110   2015.10

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    DOI: 10.1039/C5CP05423K

  • Theoretical Study on Oxygen Dissociation Reaction on LaSrCoO3 Reviewed

    Takayoshi Ishimoto, Kenji Sato, Tomofumi Tada, Koji Amezawa, Michihisa Koyama

    ECS Transactions   68 ( 1 )   651 - 655   2015.7

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    Theoretical Study on Oxygen Dissociation Reaction on LaSrCoO3

    DOI: 10.1149/06801.0651ecst

  • First-principles study of surface peroxo in oxygen-rich yttria stabilized zirconia (110) Reviewed International journal

    Seiji Takemoto and Tomofumi Tada

    ECS Transactions   68   3203 - 3207   2015.5

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    DOI: 10.1149/06801.3203ecst

  • Rectifying Electron-Transport Properties through Stacks of Aromatic Molecules Inserted into a Self-Assembled Cage Reviewed

    Shintaro Fujii, Tomofumi Tada, Yuki Komoto, Takafumi Osuga, Takashi Murase, Makoto Fujita, Manabu Kiguchi

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   137 ( 18 )   5939 - 5947   2015.5

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    DOI: 10.1021/jacs.5b00086

  • Systematic modeling for triple phase boundary of Ni/ZrO2 SOFC anode from first principles Reviewed International journal

    Tomofumi Tada

    ECS Transactions   68   2875 - 2885   2015.5

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    DOI: 10.1149/06801.2875ecst

  • High-Throughput ab Initio Screening for Two-Dimensional Electride Materials Reviewed

    Tomofumi Tada, Seiji Takemoto, Satoru Matsuishi, Hideo Hosono

    INORGANIC CHEMISTRY   53 ( 19 )   10347 - 10358   2014.10

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    DOI: 10.1021/ic501362b

  • Conduction paths in Cu/amorphous-Ta2O5/Pt atomic switch: First-principles studies Reviewed

    Bo Xiao, Tingkun Gu, Tomofumi Tada, Satoshi Watanabe

    JOURNAL OF APPLIED PHYSICS   115 ( 3 )   2014.1

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    DOI: 10.1063/1.4861724

  • Anomalous metallic-like transport of Co-Pd ferromagnetic nanoparticles cross-linked with pi-conjugated molecules having a rotational degree of freedom Reviewed International journal

    Yoshikazu Ito Kazuyuki Takai Akira Miyazaki Vajiravelu Sivamurugan Manabu Kiguchi Yoshihiro Ogawa Naotake Nakamura Suresh Valiyaveettil Tomofumi Tada Satoshi Watanabe and Toshiaki Enoki

    Phys. Chem. Chem. Phys.   16   288 - 296   2014.1

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    DOI: 10.1039/C3CP53689K

  • Design principle for increasing charge mobility of pi-conjugated polymers using regularly localized molecular orbitals Reviewed

    Jun Terao, Akihisa Wadahama, Akitoshi Matono, Tomofumi Tada, Satoshi Watanabe, Shu Seki, Tetsuaki Fujihara, Yasushi Tsuji

    NATURE COMMUNICATIONS   4   2013.4

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    DOI: 10.1038/ncomms2707

  • Inelastic transient electrical currents and phonon heating in a single-level quantum dot system Reviewed

    Wei Liu, Kenji Sasaoka, Takahiro Yamamoto, Tomofumi Tada, Satoshi Watanabe

    JOURNAL OF APPLIED PHYSICS   113 ( 12 )   2013.3

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    DOI: 10.1063/1.4796137

  • Parallelized Meso-Scale Kinetic Monte Carlo Simulations for SOFC Characterization Reviewed International journal

    Tomofumi Tada and Naoki Watanabe

    ECS Transactions   57   2437 - 2447   2013.1

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    DOI: 10.1149/05701.2437ecst

  • Highly Conductive 3 x n Gold-Ion Clusters Enclosed within Self-Assembled Cages Reviewed International journal

    Manabu Kiguchi Junichi Inatomi Yuuta Takahashi Ryota Tanaka Takafumi Osuga Takashi Murase Makoto Fujita Tomofumi Tada and Satoshi Watanabe

    Angew. Chem. Int. Ed.   52   6202 - 6205   2013.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: https://doi.org/10.1002/anie.201301665

  • Parallel-sheets model analysis of space charge layer formation at metal/ionic conductor interfaces Reviewed

    Shusuke Kasamatsu, Tomofumi Tada, Satoshi Watanabe

    SOLID STATE IONICS   226   62 - 70   2012.10

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    DOI: 10.1016/j.ssi.2012.08.009

  • Elastic Transient Energy Transport and Energy Balance in a Single-Level Quantum Dot System Reviewed

    Wei Liu, Kenji Sasaoka, Takahiro Yamamoto, Tomofumi Tada, Satoshi Watanabe

    JAPANESE JOURNAL OF APPLIED PHYSICS   51 ( 9 )   2012.9

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    DOI: 10.1143/JJAP.51.094303

  • Single-Molecule Conductance of p-Conjugated Rotaxane: New Method for Measuring Stipulated Electric Conductance of p-Conjugated Molecular Wire Using STM Break Junction Reviewed

    Manabu Kiguchi, Shigeto Nakashima, Tomofumi Tada, Satoshi Watanabe, Susumu Tsuda, Yasushi Tsuji, Jun Terao

    SMALL   8 ( 5 )   726 - 730   2012.3

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    DOI: 10.1002/smll.201102075

  • Molecular orbital concept on spin-flip transport in molecular junctions Reviewed

    Tomofumi Tada, Takahiro Yamamoto, Satoshi Watanabe

    THEORETICAL CHEMISTRY ACCOUNTS   130 ( 4-6 )   775 - 788   2011.12

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1007/s00214-011-1028-3

  • Theoretical analysis of space charge layer formation at metal/ionic conductor interfaces Reviewed

    Shusuke Kasamatsu, Tomofumi Tada, Satoshi Watanabe

    SOLID STATE IONICS   183 ( 1 )   20 - 25   2011.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.ssi.2010.11.022

  • Electron Transport through Single Molecules Comprising Aromatic Stacks Enclosed in Self-Assembled Cages Reviewed International journal

    Manabu Kiguchi Takuya Takahashi Yuta Takahashi Yoshihiro Yamauchi Takashi Murase Makoto Fujita Tomofumi Tada and Satoshi Watanabe

    Angew. Chem. Int. Ed.   50   5708 - 5711   2011.1

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    DOI: https://doi.org/10.1002/ange.201100431

  • Conductive Path Formation in the Ta2O5 Atomic Switch: First-Principles Analyses Reviewed

    Tungkun Gu, Tomofumi Tada, Satoshi Watanabe

    ACS NANO   4 ( 11 )   6477 - 6482   2010.11

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/nn101410s

  • First principles study of oxygen vacancies near nickel/zirconia interface Reviewed

    Shusuke Kasamatsu, Tomofumi Tada, Satoshi Watanabe

    e-Journal of Surface Science and Nanotechnology   8   93 - 100   2010.3

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    Language:English   Publishing type:Research paper (other academic)  

    DOI: 10.1380/ejssnt.2010.93

  • Effects of Resonant Scattering by Probe Contacts on Nanoscale Four-Probe Resistance Measurements Reviewed International journal

    Asako Terasawa Keiji Tobimatsu Tomofumi Tada Takahiro Yamamoto and Satoshi Watanabe

    New J. Phys.   12   083017   2010.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1088/1367-2630/12/8/083017

  • Effects of molecular dynamics on electrical conductance of single molecular junction in aqueous solution: First principles calculations Reviewed

    Arihiro Tawara, Tomofumi Tada, Satoshi Watanabe

    e-Journal of Surface Science and Nanotechnology   8   38 - 43   2010.1

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    Language:English   Publishing type:Research paper (other academic)  

    DOI: 10.1380/ejssnt.2010.38

  • First-principles simulations on bulk Ta2O5 and Cu/Ta2O5/Pt heterojunction: Electronic structures and transport properties Reviewed

    Tingkun Gu, Zhongchang Wang, Tomofumi Tada, Satoshi Watanabe

    JOURNAL OF APPLIED PHYSICS   106 ( 10 )   2009.11

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/1.3260244

  • First Principles Calculations on Electron Conduction Paths in Solid Electrolytes: Toward an Understanding of the Working Mechanism of Atomic Switches Reviewed

    S. Watanabe, T. K. Gu, Z. C. Wang, T. Tada

    JOURNAL OF THE JAPAN INSTITUTE OF METALS   73 ( 8 )   577 - 582   2009.8

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    DOI: 10.2320/jinstmet.73.577

  • Chemically softened boundary of metal/vacuum/solid-electrolyte from first principles Reviewed International journal

    Tomofumi Tada and Satoshi Watanabe

    J. Phys. Chem. C   113   17780 - 17786   2009.1

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    DOI: https://doi.org/10.1021/jp905296q

  • Theoretical study of four-probe resistance in nanoscale measurements: Monatmic carbon chains and (5, 5)-carbon nanotubes Reviewed International journal

    Asako Terasawa Tomofumi Tada and Satoshi Watanabe

    Phys. Rev. B   79   195436-1 - 196436-5   2009.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.79.195436

  • Comparative study of migration mechanisms of charged and neutral oxygen vacancies in cubic zirconia from first principles Reviewed International journal

    Shusuke Kasamatsu Tomofumi Tada and Satoshi Watanabe

    Appl. Phys. Express   2   061402-1 - 061402-3   2009.1

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    DOI: -

  • Electrostatic and dynamical effects of an aqueous solution on the zero-bias conductance of a single molecule: A first-principles study Reviewed International journal

    Arihiro Tawara Tomofumi Tada Satoshi Watanabe

    Phys. Rev. B   80   073409-1 - 073409-4   2009.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.80.073409

  • First principles study on electronic structures of Ni/H/ZrO2 triple phase boundary

    T. Tada, S. Kasamatsu, S. Watanabe

    ECS Transactions   16 ( 51 )   265 - 272   2008.12

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    First principles study on electronic structures of Ni/H/ZrO2 triple phase boundary
    We have investigated the electronic structures of Ni/H/ZrO2 triple phase boundary (TPB) from first principles. For this purpose, we constructed a novel computational model for the TPB having a point contact of a Ni-tip and ZrO2(111) surface. We examined several locations of the tip with respect to the ZrO2(111) surface, and found that the fee location of the Ni-tip is the most stable point contact TPB. The projected density of states (PDOS) of the apex Ni atom of the point contact TPB shows a large and sharp peak at 0.5 eV above the Fermi level. Such a large peak, on the other hand, is not seen in Ni(111) surface without Ni protrusions. We also revealed that the adsorption of hydrogen atom at the Ni-tip leads to a wider peak of PDOS of the apex Ni atom. The change in the shape of the PDOS suggests that the adsorption of hydrogen atom at the Ni-tip will alter the reactivity of the TPB of Ni-tip/ZrO2(111). ©The Electrochemical Society.

    DOI: 10.1149/1.3242241

  • Hyperfine switching triggered by resonant tunneling for the detection of a single nuclear spin qubit Reviewed International journal

    Tomofumi Tada

    Phys. Lett. A   372   6690 - 6693   2008.1

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    DOI: https://doi.org/10.1016/j.physleta.2008.09.020

  • Migration of Ag in low-temperature Ag2S from first principles Reviewed International journal

    Zhongchang Wang Tingkun Gu Takuya Kadohira Tomofumi Tada and Satoshi Watanabe

    J. Chem. Phys.   128   014704-1 - 014704-6   2008.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: https://doi.org/10.1063/1.2814245

  • Excess-silver-induced brigde formation in a silver sulfide atomic switch Reviewed International journal

    Zhongchang Wang Tingkun Gu Tomofumi Tada and Satoshi Watanabe

    Appl. Phys. Lett.   93   152106-1 - 152106-3   2008.1

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    DOI: https://doi.org/10.1063/1.2963197

  • Nonequilibrium quantum transport properties of a silver atomic switch Reviewed International journal

    Zhongchang Wang Takuya Kadohira Tomofumi Tada and Satoshi Watanabe

    Nano Lett.   7   2688 - 2692   2007.1

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    DOI: https://doi.org/10.1021/nl0711054

  • Tight-binding analysis of surface electronic conduction measured with micro-multipoint scanning tunneling microscopy probes Reviewed

    R Suzuki, M Noda, T Tada, S Watanabe

    JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS   45 ( 3B )   2136 - 2139   2006.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1143/JJAP.45.2136

  • Effects of energetic stability in transport measurements of single benzene-dithiolate by the STM break junction technique Reviewed International journal

    Satoru Tanibayashi Tomofumi Tada Satoshi Watanabe and Hideo Sekino

    Chem. Phys. Lett.   428   367 - 370   2006.1

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    DOI: https://doi.org/10.1016/j.cplett.2006.06.074

  • Submatrix inversion approach to the ab initio Green's function method for electrical transport Reviewed International journal

    Tomofumi Tada and Satoshi Watanabe

    e-Jounral of Surface Science and Nanotechnology   4   484 - 489   2006.1

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    DOI: https://doi.org/10.1380/ejssnt.2006.484

  • Computational study on stable structures, formation energies, and conductance of single benzene-dithiolate between two an electrodes Reviewed

    S Tanibayashi, T Tada, S Watanabe, K Yoshizawa

    JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS   44 ( 10 )   7729 - 7731   2005.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1143/JJAP.44.7729

  • Quantum transport effects in copper(II) phthalocyanine sandwiched between gold nanoelectrodes Reviewed

    T Tada, S Hamayama, M Kondo, K Yoshizawa

    JOURNAL OF PHYSICAL CHEMISTRY B   109 ( 25 )   12443 - 12448   2005.6

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    DOI: 10.1021/jp0442596

  • A theoretical measurement of the quantum transport through an optical molecular switch Reviewed International journal

    Masakazu Kondo Tomofumi Tada and Kazunari Yoshizawa

    Chem. Phys. Lett.   412   55 - 59   2005.1

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    DOI: 10.1016/j.cplett.2005.05.126

  • Oscillation of Conductance in Molecular Junctions of Carbon Ladder Compounds Reviewed International journal

    Tomofumi Tada Daijiro Nozaki Masakazu Kondo Shinya Hamayama and Kazunari Yoshizawa

    J. Am. Chem. Soc.   126   14182 - 14189   2004.1

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    DOI: https://doi.org/10.1021/ja031736+

  • An analytical molecular orbital approach in Tetrathiafulvalene - Tetracyanoquinodimethane (TTF-TCNQ) Reviewed International journal

    Tomofumi Tada Yuriko Aoki and Akira Imamura

    Mol. Phys.   102   1891 - 11901   2004.1

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    DOI: 10.1080/00268970410001728889

  • Reverse Exponential Decay of Electrical Transmission in Nanosized Graphite Sheets Reviewed International journal

    Tomofumi Tada and Kazunari Yoshizawa

    J. Phys. Chem. B   108   7565 - 7572   2004.1

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    DOI: https://doi.org/10.1021/jp0310908

  • Wire-length dependence of the conductance of oligo(p-phenylene) dithiols : A consideration from molecular orbitals Reviewed International journal

    Masakazu Kondo Tomofumi Tada and Kazunari Yoshizawa

    J. Phys. Chem. A   108   9143 - 9149   2004.1

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    DOI: https://doi.org/10.1021/jp038018u

  • Green's function formalism coupled with Gaussian broadening of discrete states for quantum transport: Application to atomic and molecular wires Reviewed International journal

    Tomofumi Tada Masakazu Kondo and Kazunari Yoshizawa

    J. Chem. Phys.   121   8050 - 8057   2004.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: https://doi.org/10.1063/1.1799991

  • Highly Versatile Organostibine Mediators for Living Radical Polymerization Reviewed International journal

    Shigeru Yamago Biswajit Ray Kazunori Iida Jun-ichi Yoshida Tomofumi Tada Kazunari Yoshizawa Yungwan

    J. Am. Chem. Soc.   126   13908 - 13909   2004.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: https://doi.org/10.1021/ja044787v

  • Molecular Orbital Interactions in the Nanostar Dendrimer Reviewed International journal

    Tomofumi Tada Daijiro Nozaki Masakazu Kondo and Kazunari Yoshizawa

    J. Phys. Chem. B   107   14204 - 14210   2003.1

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    DOI: https://doi.org/10.1021/jp0309724

  • Quantum Transport Effects in Nanosized Graphite Sheets. II. Enhanced Quantum Transport Effects by Heteroatoms Reviewed International journal

    Tomofumi Tada and Kazunari Yoshizawa

    J. Phys. Chem. B   107   8789 - 8793   2003.1

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    DOI: https://doi.org/10.1021/jp021739t

  • Theoretical Measurements of Conductance in an (AT)12 DNA Molecule Reviewed International journal

    Tomofumi Tada, Masakazu Kondo, and Kazunari Yoshizawa

    ChemPhysChem   4   1256 - 1260   2003.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/cphc.200300811

  • Poly(para-phenylene) with the end structure of CH2-(C6H4)(n)-H provides nearly zero band gaps in long chains with n > 6 Reviewed

    Y Aoki, T Tada, Y Orimoto

    PHYSICAL REVIEW B   66 ( 19 )   2002.11

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.66.193104

  • Poly(para-phenylene) with the end structure of CH<inf>2</inf>-(C<inf>6</inf>H<inf>4</inf>)<inf>n</inf>-H provides nearly zero band gaps in long chains with n>6

    Yuriko Aoki, Tomofumi Tada, Yuuichi Orimoto

    Physical Review B - Condensed Matter and Materials Physics   66 ( 19 )   1931041 - 1931044   2002.11

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  • An analytical molecular orbital approach for modeling of low-dimensional conductors in molecular crystals Reviewed

    T Tada, Y Aoki

    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   86 ( 4 )   401 - 415   2002.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/qua.10032

  • Quantum transport effects in nano-sized graphite sheets Reviewed International journal

    Tomofumi Tada and Kazunari Yoshizawa

    ChemPhysChem   3   1035 - 1037   2002.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/cphc.200290006

  • Efficient ab initio molecular-orbital approach to quasi-one-dimensional molecular crystals based on neighboring-interaction-localized molecular orbitals Reviewed International journal

    Tomofumi Tada and Yuriko Aoki

    Phys. Rev. B   65   113113-1 - 113113-4   2002.1

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    DOI: https://doi.org/10.1103/PhysRevB.65.113113

  • The contributions of chalcogen to the Peierls instability in model crystals of charge-transfer complexes Reviewed

    T Tada, Y Aoki, A Imamura

    SYNTHETIC METALS   95 ( 3 )   169 - 177   1998.6

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/S0379-6779(98)00047-2

  • Molecular orbital approach to the Peierls instability in polyenes and its application to model crystals of charge-transfer complexes Reviewed

    Y Aoki, T Tada, A Imamura

    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   64 ( 3 )   325 - 336   1997.8

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/(SICI)1097-461X(1997)64:3<325::AID-QUA5>3.0.CO;2-Y

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Books

  • 分子を流れるトンネル電子が導く未来に想いを馳せる

    多田朋史( Role: Sole author)

    日本化学会  2022.6 

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    Language:Japanese   Book type:General book, introductory book for general audience

  • 計算科学と実験でホウ素含有の新MAX相を発見

    多田朋史、細野秀雄( Role: Joint author)

    2020.4 

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    Responsible for pages:Vol. 38, No. 2   Language:Japanese   Book type:Scholarly book

  • 計算科学と実験でホウ素含有の新MAX相を発見

    多田朋史, 細野秀雄( Role: Joint author)

    2020.2 

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    Language:Others  

  • 第一原理計算と並列化動的モンテカルロ法による 原子スケールからの大規模長時間固体電解質 シミュレーション

    多田朋史( Role: Sole author)

    応用物理学会分科会シリコンテクノロジー  2018.6 

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    Language:Japanese   Book type:Scholarly book

  • Orbital Rule for Electron Transport of Molecular Junctions

    Tomofumi Tada( Role: Sole author)

    Springer  2016.6 

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    Language:English   Book type:Scholarly book

  • Quantum Chemistry –Molecules for Innovations–

    ( Role: Edit)

    2012.6 

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    Language:English   Book type:Scholarly book

  • Quantum transport and quantum information processing in single molecular junctions

    Tomofumi Tada( Role: Sole author)

    InTech  2012.6 

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    Language:English   Book type:Scholarly book

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Presentations

  • 第一原理計算による誘電体材料の欠陥構造探索とKMC法による分極ドメインダイナミクス Invited

    @多田朋史、#橋口創一、#スラジャ シンガネカ、飯野彩夏

    2023スーパーコンピュータ「富岳」成果創出加速プログラムDDCoMS成果報告会  2024.3 

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    Event date: 2024.3 - 2023.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東北大学金属材料研究所   Country:Japan  

  • Bayesian Optimization and Evolutional Structure Search for Defect Structures of Sc-Doped Wurtzite AlN International conference

    @T. Tada, A. Iino, #S. Hashiguchi

    STAC-D2MatE 2024  2024.2 

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    Event date: 2024.2

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • 量子デバイス設計のための理論研究と量子アルゴリズム開発 Invited

    @多田朋史

    九州大学量子ネイティブ育成研究シンポジウム  2024.1 

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    Event date: 2024.1 - 2023.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:九州大学稲盛財団記念館   Country:Japan  

  • Frontiers of Computational Materials Exploration Based on First Principles Calculations Invited International conference

    @T. Tada

    Mini-Symposium on Innovative Visualization for Materials Science  2023.12 

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    Event date: 2023.12

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • ⾼ヒドリド伝導体の伝導メカニズム解析と新たな設計指針 Invited

    @多田朋史

    第49回固体イオニクス討論会  2023.11 

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    Event date: 2023.11

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:北海道大学工学部フロンティア応用科学研究棟   Country:Japan  

  • Atomistic Simulation for Fast Proton Conduction in Coordination Polymer: Molecular dynamics and kinetic Monte Carlo approach International conference

    @T. Tada, A. M. Iskandarov

    Solid-State Protonic Conductor-21  2023.9 

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    Event date: 2023.9

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • 第一原理計算データを基盤としたマルチスケール計算によるイオン伝導体設計 ヒドリド伝導体を中心に Invited

    @多田朋史

    日本セラミックス協会第36回秋季シンポジウム  2023.9 

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    Event date: 2023.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:京都工芸繊維大学松ヶ崎キャンパス   Country:Japan  

  • 第一原理計算による量子多体系としてのエレクトライド解析

    菅野志優、多田朋史、中村和磨、細野秀雄

    第69回応用物理学会春季学術講演会  2022.3 

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    Event date: 2022.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:青山学院大学相模原キャンパス   Country:Japan  

  • 第一原理計算とニューラルネットワークポテンシャル法による高ヒドリド伝導体の伝導メカニズム解析 Invited

    多田朋史

    透明酸化物光・電子材料第166委員会  2022.3 

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    Event date: 2022.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Large scale atomistic simulations driven by neural-network potential molecular dynamics and kinetic Monte Carlo with external fields Invited International conference

    T. Tada

    Materials Research Meeting 2021  2021.12 

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    Event date: 2021.12

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Accurate mesoscale simulation for oxygen vacancy diffusion in BaTiO3 by kinetic Monte Carlo method via free energy multicanonical sampling International conference

    T. Tada , M. Araidai

    Materials Research Meeting 2021  2021.12 

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    Event date: 2021.12

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • 第一原理計算と加速型アルゴリズムによる大規模系長時間ダイナミクス Invited

    多田朋史

    第34回秋季シンポジウム日本セラミックス協会  2021.9 

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    Event date: 2021.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  • 量子機械学習による周期系材料の電子状態計算

    菅野志優,多田朋史

    日本物理学会  2020.3 

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    Event date: 2020.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Recent developments in atomistic simulations for new compound search with energetics and multi-scale dynamics with kinetics Invited International conference

    T. Tada

    2019.10 

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    Event date: 2019.10

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:China  

  • Theoretical studies on a single molecular spin contact for quantum information processing Invited International conference

    T. Tada

    Nature Conference 

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    Event date: 2019.4

    Language:English  

    Country:China  

  • 準局在状態間トンネル伝導に関する理論的研究 Invited

    多田朋史

    日本化学会第99回春季年会 

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    Event date: 2019.3

    Language:Japanese  

    Venue:兵庫県(甲南大学)   Country:Japan  

  • 準局在状態間トンネル伝導に関する理論的研究 Invited

    多田朋史

    日本化学会第99回春季年会 

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    Event date: 2019.3

    Language:Japanese  

    Venue:兵庫県(甲南大学)   Country:Japan  

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  • Evolutionally search with density functional calculations for a new class of one-dimensional electride as a Mott-insulator International conference

    T. Tada, J. Wang, and H. Hosono

    CSW2019 

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    Event date: 2019.1

    Language:English  

    Country:Japan  

  • 吉澤研と軌道理論 Invited

    多田朋史

    応用量子化学シンポジウム 

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    Event date: 2018.9

    Language:Japanese  

    Venue:福岡県(九州大学先導物質化学研究所)   Country:Japan  

  • Atomistic flow to Macroscopic flow: Nernst’s potential from atomistic kinetic Monte Carlo with first principles International conference

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    Event date: 2018.9

    Language:English  

    Venue:Fukuoka(Kyusyu Univ.)   Country:Japan  

  • Theoretical study on electron transport through organometallic molecular wires Invited International conference

    T. Tada

    International Conference on Coordination Chemistry 2018 (ICCC2018) 

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    Event date: 2018.7 - 2018.8

    Language:English  

    Country:Japan  

  • 第一原理計算と並列化動的モンテカルロ法による 原子スケールからの大規模長時間固体電解質 シミュレーション Invited

    多田朋史

    応用物理学会シリコンテクノロジー分科会 第209回研究集会 

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    Event date: 2018.7

    Language:Japanese  

    Venue:東京都(機械振興会館)   Country:Japan  

  • 第一原理計算と並列化動的モンテカルロ法による 原子スケールからの大規模長時間固体電解質 シミュレーション Invited

    多田朋史

    応用物理学会シリコンテクノロジー分科会 第209回研究集会 

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    Event date: 2018.7

    Language:Japanese  

    Venue:東京都(機械振興会館)   Country:Japan  

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  • Full Atomistic Kinetic Monte Carlo with Direct Counting Approach for Ion Dynamics in Electrochemical Cells Invited International conference

    T. Tada

    233rd ECS 

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    Event date: 2018.5

    Language:English  

    Country:Other  

  • Full atomistic kinetic Monte Carlo with direct counting approach for electromotive force of electrochemical cells Invited International conference

    T. Tada

    AEMC2018 

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    Event date: 2018.3

    Language:English  

    Country:Sweden  

  • 原子スケールのイオンダイナミクスで記述するマクロスケールの電気化学現象 Invited

    多田朋史

    日本化学会第98回春季年会 

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    Event date: 2018.3

    Language:Japanese  

    Venue:千葉県(日大船橋キャンパス)   Country:Japan  

  • 第一原理計算及びモンテカルロシミュレーションを用いたπスタック分子吸着における分子配向の基板依存性の理論的検討

    西山航平, 多田朋史

    日本化学会新領域ナノスケール分子デバイス第7 回若手セミナー 

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    Event date: 2018.1

    Language:Japanese  

    Venue:大阪府梅田   Country:Japan  

  • 単分子コンダクタンスの分子鎖長依存性に関する解析的分子軌道を用いた理論解析

    菅野志優, 多田朋史

    日本化学会新領域ナノスケール分子デバイス第7 回若手セミナー 

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    Event date: 2018.1

    Language:Japanese  

    Venue:大阪府梅田   Country:Japan  

  • 単分子コンダクタンスの分子鎖長依存性に関する解析的分子軌道を用いた理論解析

    菅野志優, 多田朋史

    日本化学会新領域ナノスケール分子デバイス第7 回若手セミナー 

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    Event date: 2018.1

    Language:Japanese  

    Venue:大阪府梅田   Country:Japan  

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  • 第一原理計算及びモンテカルロシミュレーションを用いたπスタック分子吸着における分子配向の基板依存性の理論的検討

    西山航平, 多田朋史

    日本化学会新領域ナノスケール分子デバイス第7 回若手セミナー 

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    Event date: 2018.1

    Language:Japanese  

    Venue:大阪府梅田   Country:Japan  

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  • 第一原理計算と並列化動的モンテカルロ計算によるCaH2のヒドリド伝導ダイナミクス

    多田朋史, 竹本整司, 細野秀雄

    固体イオニクス討論会 

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    Event date: 2017.12

    Language:Japanese  

    Venue:山形県天童市   Country:Japan  

  • 第一原理計算と並列化動的モンテカルロ計算による原子スケールからの大規模長時間ダイナミクスに基づく固体イオニクス現象の理解に向けて

    多田朋史

    固体イオニクス討論会 

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    Event date: 2017.12

    Language:Japanese  

    Venue:山形県天童市   Country:Japan  

  • 遺伝的アルゴリズムと第一原理計算を用いた新規エレクトライド材料探索

    多田朋史, ワンジュンジエ, 細野秀雄

    コンピュータ化学会 

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    Event date: 2017.10

    Language:Japanese  

    Venue:熊本県   Country:Japan  

  • SOFCアノード三相界面電極反応におけるドーパント依存性に関する第一原理計算

    アルベルト イスカンダロフ, 多田朋史

    第13回固体イオニクスセミナー 

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    Event date: 2017.9

    Language:Japanese  

    Venue:宮崎県   Country:Japan  

  • First-Principles Study on Essential role of Metal Hydrides for Ammonia Synthesis International conference

    T. Tada, T. Nakao, and H. Hosono

    STAC10 

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    Event date: 2017.8

    Language:English  

    Country:Japan  

  • Full Atomistic Kinetic Monte Carlo and First Principles study on Electromotive Force of SOFC with Direct Counting Approach International conference

    T. Tada

    SOFC-XV 

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    Event date: 2017.7

    Language:English  

    Country:Other  

  • First-Principles Study of Dopant Effect on Hydrogen Oxidation in Anode of Solid Oxide Fuel Cell International conference

    A. Iskandarov and T. Tada

    SOFC-XV 

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    Event date: 2017.7

    Language:English  

    Country:Other  

  • First-principles and multi-scale simulations for chemical reactions on surfaces and interfaces Invited International conference

    T. Tada, A. Iskandarov, J. Wang, S. Takemoto

    JSPS Core-to-Core 1st Workshop on Solid Oxide Interfaces for Faster Ion Transport (SOIFIT) 

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    Event date: 2017.6

    Language:English  

    Country:Japan  

  • First-principles and multi-scale simulations for chemical reactions on surfaces and interfaces Invited International conference

    T. Tada, A. Iskandarov, J. Wang, S. Takemoto

    JSPS Core-to-Core 1st Workshop on Solid Oxide Interfaces for Faster Ion Transport (SOIFIT) 

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    Event date: 2017.6

    Language:English  

    Venue:Fukuoka(Kyusyu Univ.)   Country:Japan  

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  • 単一スピン制御のための単分子コンタクトの理論的研究 Invited

    多田朋史

    日本化学会、第97春季年会 

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    Event date: 2017.3

    Language:Japanese  

    Venue:神奈川県(慶應義塾大学、日吉キャンパス)   Country:Japan  

  • Multiscale simulation for carrier mobility of micro-meter scale pi-conjugated molecular wire International conference

    T. Tada

    ICSPM24 

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    Event date: 2016.12

    Language:English  

    Country:Other  

  • 第一原理計算とモンテカルロ計算によるNi/YSZアノード活性に関するドーパント依存性の理論的研究

    多田朋史, アルベルト イスカンダロフ

    第12回固体イオニクスセミナー 

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    Event date: 2016.9

    Language:Japanese  

    Venue:鹿児島県指宿市   Country:Japan  

  • THEORETICAL STUDY ON A SINGLE MOLECULAR SPIN CONTROL AND DETECTION FOR QUANTUM INFORMATION PROCESSING Invited International conference

    T. Tada

    OCUIC2016 

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    Event date: 2016.8 - 2016.9

    Language:English  

    Country:Japan  

  • 第一原理計算とモンテカルロ計算による原子スケールからの電流シミュレーションと電極材料設計 Invited

    多田朋史

    第一回材料設計討論会 

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    Event date: 2016.8

    Language:Japanese  

    Venue:神奈川県横浜市(東京工業大学)   Country:Japan  

  • 第一原理計算とモンテカルロ計算による原子スケールからの電流シミュレーションと電極材料設計 Invited

    多田朋史

    第一回材料設計討論会 

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    Event date: 2016.8

    Language:Japanese  

    Venue:神奈川県横浜市(東京工業大学)   Country:Japan  

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  • Recent Topics on Orbital Rule for Single Molecular Conductance Invited International conference

    T. Tada and K. Yoshizawa

    Fujihara Seminar-70 

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    Event date: 2016.4

    Language:English  

    Country:Japan  

  • Hybrid density functional study on electron transport though π-stack molecular junctions for high conductance Invited International conference

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    Event date: 2015.12

    Language:English  

    Venue:Honolulu(Hawaii Convention Center)   Country:Other  

  • High-throughput ab initio study for 2D electride materials Invited International conference

    T. Tada, Inoshita, H. Hosono

    Pacifichem2015 

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    Event date: 2015.12

    Language:English  

    Country:Other  

  • イオン輸送と電子輸送に関する 第一原理計算からの マルチスケールシミュレーション Invited

    多田朋史

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    Event date: 2015.12

    Language:Japanese  

    Venue:兵庫県神戸市(理化学研究所 計算科学研究機構(RIKEN AICS))   Country:Japan  

  • イオン輸送と電子輸送に関する 第一原理計算からの マルチスケールシミュレーション Invited

    多田朋史

    High Performance Computing Chemistry (HPCC) -2015- 

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    Event date: 2015.12

    Language:Japanese  

    Venue:兵庫県神戸市(理化学研究所 計算科学研究機構(RIKEN AICS))   Country:Japan  

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  • 有機高分子ワイヤーの 量子波束散乱シミュレーションの 現状と今後について Invited

    多田朋史

    数理構造保存を接点とした数学・HPC・実科学のクロスオーバー 

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    Event date: 2015.11

    Language:Japanese  

    Venue:東京都(電気通信大学)   Country:Japan  

  • Ionic diffusion in hydride conductors from first principles and kinetic Monte Carlo simulations International conference

    T. Tada, S. Matsuishi, and H. Hosono

    STAC9 

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    Event date: 2015.10

    Language:English  

    Country:Japan  

  • Wave packet scattering simulations for spin dependent transport in molecular-spin junctions Invited International conference

    T. Tada

    CT-NanoSim2015 

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    Event date: 2015.9

    Language:English  

    Country:Japan  

  • Wave packet scattering simulations for spin dependent transport in molecular-spin junctions Invited International conference

    T. Tada

    CT-NanoSim2015 

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    Event date: 2015.9

    Language:English  

    Venue:Tokyo(Univ. of Tsukuba)   Country:Japan  

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  • 第一原理計算からの固体酸化物形燃料電池材料設計に向けて Invited

    多田朋史

    第11回固体イオニクスセミナー 

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    Event date: 2015.8 - 2015.9

    Language:Japanese  

    Venue:静岡県伊豆熱川(熱川ハイツ)   Country:Japan  

  • Systematic modeling for triple phase boundary of Ni/ZrO2 SOFC anode from first principles International conference

    T. Tada

    SOFC XIV 

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    Event date: 2015.7

    Language:English  

    Country:Other  

  • First-principles study of zirconium-peroxo in oxygen-rich yttria stabilized zirconia (110) International conference

    (S. Takemoto) and T. Tada

    SOFC XIV 

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    Event date: 2015.7

    Language:English  

    Country:Other  

  • High-throughput ab initio modeling for two-dimensional electride materials Invited International conference

    T. Tada

    Tokyo Institute of Technology and Uppsala University Joint Workshop 

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    Event date: 2015.6

    Language:English  

    Country:Japan  

  • 電子伝導とイオン伝導に関する第一原理計算からのマルチスケールシミュレーション Invited

    多田朋史

    第28期CAMMフォーラム 

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    Event date: 2015.5

    Language:Japanese  

    Venue:東京都表参道(アイビーホール)   Country:Japan  

  • 電子伝導とイオン伝導に関する第一原理計算からのマルチスケールシミュレーション Invited

    多田朋史

    第28期CAMMフォーラム 

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    Event date: 2015.5

    Language:Japanese  

    Venue:東京都表参道(アイビーホール)   Country:Japan  

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  • πスタック単分子架橋系の量子輸送計算 Invited

    多田朋史

    日本化学会、第95春季年会 

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    Event date: 2015.3

    Language:Japanese  

    Venue:千葉県(日大船橋キャンパス)   Country:Japan  

  • π造形科学:電子と構造のダイナミズム制御による新機能創出 Invited

    多田朋史, 福島孝典

    第8回物性科学領域横断研究会 

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    Event date: 2014.11

    Language:Japanese  

    Venue:大阪府豊中市(大阪大学)   Country:Japan  

  • 第一原理計算及び多変量解析によるYSZドーパント分布解析

    竹本整司, 多田朋史

    第75回応用物理学会秋季学術講演会 

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    Event date: 2014.9

    Language:Japanese  

    Venue:北海道(北海道大学)   Country:Japan  

  • ハイスループット第一原理計算による二次元エレクトライド探索

    多田朋史, 竹本整司, 松石聡, 細野秀雄

    第75回応用物理学会秋季学術講演会 

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    Event date: 2014.9

    Language:Japanese  

    Venue:北海道(北海道大学)   Country:Japan  

  • High-throughput ab initio study for two dimensional electride materials International conference

    T. Tada, S. Takemoto, S. Matsuishi, and H. Hosono

    The Eighth International Conference on the Science and Technology for Advanced Ceramics STAC 8 

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    Event date: 2014.6

    Language:English  

    Country:Japan  

  • Surface Stability of Non-stoichiometric cubic ZrO2 and YSZ from First Principles calculations International conference

    S. Takemoto and T. Tada

    The Eighth International Conference on the Science and Technology for Advanced Ceramics STAC 8 

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    Event date: 2014.6

    Language:English  

    Country:Japan  

  • 「高移動度分子ワイヤ設計のための分子軌道理論と量子波束散乱計算」 Invited

    多田朋史

    日本化学会、第94春季年会 

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    Event date: 2014.3

    Language:Japanese  

    Venue:愛知県(名古屋大学)   Country:Japan  

  • メソスケール動的モンテカルロによるNi-YSZ燃料極三相界面モデリング

    多田朋史

    第10回国際水素・燃料電池展 FC EXPO 2014 

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    Event date: 2014.2

    Language:Japanese  

    Venue:東京都(東京ビックサイト)   Country:Japan  

  • 「ハイスループット第一原理計算による二次元エレクトライドの材料探索」

    多田朋史, 竹本整司, 松石聡, 細野秀雄

    セラミックス基礎科学討論会 

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    Event date: 2014.1

    Language:Japanese  

    Venue:愛知県(ウインクあいち)   Country:Japan  

  • 「ハイスループット第一原理計算による二次元エレクトライドの材料探索」

    多田朋史, 竹本整司, 松石聡, 細野秀雄

    セラミックス基礎科学討論会 

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    Event date: 2014.1

    Language:Japanese  

    Venue:愛知県(ウインクあいち)   Country:Japan  

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  • 「Ni/Gas/YSZ三相界面における電気二重層と酸素拡散挙動に関する動的モンテカルロシミュレーション」

    多田朋史

    SOFC研究会 

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    Event date: 2013.12

    Language:Japanese  

    Venue:東京都(科学技術サイエンスホール)   Country:Japan  

  • 第一原理計算によるNi/YSZ界面の安定

    竹本整司, 多田朋史

    SOFC研究会 

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    Event date: 2013.12

    Language:Japanese  

    Venue:東京都(科学技術サイエンスホール)   Country:Japan  

  • 「Ni/Gas/YSZ三相界面における電気二重層と酸素拡散挙動に関する動的モンテカルロシミュレーション」

    多田朋史

    SOFC研究会 

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    Event date: 2013.12

    Language:Japanese  

    Venue:東京都(科学技術サイエンスホール)   Country:Japan  

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  • 第一原理計算によるNi/YSZ界面の安定

    竹本整司, 多田朋史

    SOFC研究会 

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    Event date: 2013.12

    Language:Japanese  

    Venue:東京都(科学技術サイエンスホール)   Country:Japan  

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  • Parallelized Meso-Scale Kinetic Monte Carlo Simulations for SOFC Characterization International conference

    T. Tada and N. Watanabe

    SOFC XIII 

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    Event date: 2013.10

    Language:English  

    Country:Japan  

  • 「第一原理計算と動的モンテカルロ法によるSOFC三相界面反応場設計のためのマルチスケールシミュレーション」 Invited

    多田朋史

    第112回触媒討論会 

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    Event date: 2013.9

    Language:Japanese  

    Venue:秋田県(秋田大学)   Country:Japan  

  • FIRST-PRINCIPLES AND KINETIC MONTE CARLO SIMULATION ON TRIPLE PHASE BOUNDARY OF SOLID OXIDE FUEL CELL ANODE Invited International conference

    T. Tada and S. Takemoto

    Innovative Materials for Processes in Energy Systems 2013 (IMPRES2013) 

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    Event date: 2013.9

    Language:English  

    Country:Japan  

  • 「開放系並列化動的モンテカルロ計算による燃料電池の界面設計」

    多田朋史, 渡辺尚貴

    日本物理学会2013年秋季大会 

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    Event date: 2013.9

    Language:Japanese  

    Venue:徳島県   Country:Japan  

  • 第一原理計算によるNi/YSZ界面構造に依存した化学/物理的な特性解析

    竹本整司, 多田朋史

    日本物理学会2013年秋季大会 

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    Event date: 2013.9

    Language:Japanese  

    Venue:徳島県   Country:Japan  

  • 「開放系並列化動的モンテカルロ計算による燃料電池の界面設計」

    多田朋史, 渡辺尚貴

    日本物理学会2013年秋季大会 

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    Event date: 2013.9

    Language:Japanese  

    Venue:徳島県   Country:Japan  

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  • 第一原理計算によるNi/YSZ界面構造に依存した化学/物理的な特性解析

    竹本整司, 多田朋史

    日本物理学会2013年秋季大会 

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    Event date: 2013.9

    Language:Japanese  

    Venue:徳島県   Country:Japan  

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  • Parallel Kinetic Monte Carlo Simulation on Ionic Migrations and Chemical Reactions in Solid Oxide Fuel Cells International conference

    T. Tada and N. Watanabe

    The 12th Asia Pacific Physics Conference of AAPPS (APPC12) 

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    Event date: 2013.7

    Language:English  

    Country:Japan  

  • Electronic Structures of Ni(111)/ZrO2(111) and Ni(113)/ZrO2(200) Interfaces at a reduced condition for the Solid Oxide Fuel Cell application International conference

    T. Tada and S. Takemoto

    Seventh International Conference of Science and Technology of Advanced Ceramics (STAC7) 

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    Event date: 2013.6

    Language:English  

    Country:Japan  

  • 固体酸化物形燃料電池電極高性能化に向けたマルチスケールアプローチ

    古山通久, 河野晴彦, 小倉鉄平, 石元孝佳, 松村 晶, 原祥太郎, 多田朋史, 梅野宜崇, 鹿園直樹

    第20回燃料電池シンポジウム 

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    Event date: 2013.5

    Language:Japanese  

    Venue:東京都   Country:Japan  

  • LaCoO3内殻励起スペクトルの温度依存性に関する理論解析

    石元孝佳, 伊藤諭美, 多田朋史, 雨澤浩史, 古山通久

    電気化学会第81回大会 

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    Event date: 2013.3

    Language:Japanese  

    Venue:大阪府   Country:Japan  

  • 「πスタック分子架橋の伝導計算と分子接合設計」 Invited

    多田朋史

    日本化学会、第93春季年会 特別企画:界面デバイスの分子科学 

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    Event date: 2013.3

    Language:Japanese  

    Venue:滋賀県(立命館大学びわこ・くさつキャンパス)   Country:Japan  

  • 固体酸化物形燃料電池のマルチスケール計算 Invited International conference

    第5回 GMSI国際シンポジウム 

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    Event date: 2013.3

    Language:English  

    Venue:Tokyo(Fukutake Hall The Univ. of Tokyo)   Country:Japan  

  • 固体酸化物形燃料電池のマルチスケール計算 Invited International conference

    T. Tada

    第5回 GMSI国際シンポジウム 

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    Event date: 2013.3

    Language:English  

    Venue:Tokyo(Fukutake Hall The Univ. of Tokyo)   Country:Japan  

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  • First principles calculations and kinetic Monte Carlo simulations for chemical reaction analysis at the Ni/H2/YSZ triple phase boundary International conference

    T. Tada N. Watanabe 3 and S. Watanabe

    International symposium on Simulations and Measurements for Electrochemistry in Solid Oxide Fuel Cells 2013 (ISSM-SOFC2013) 

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    Event date: 2013.3

    Language:English  

    Country:Japan  

  • Kinetic Monte Carlo Study on oxygen migrations and chemical reactions in Ni/YSZ SOFC anode Invited International conference

    T. Tada and S. Watanabe

    JSPS Asian Core Program: SNU-UT Workshop on Oxide Systems for Energy & Electric Applications 

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    Event date: 2013.1

    Language:English  

    Country:Korea, Republic of  

  • 電極の材料・構造設計に向けたマルチスケール・マルチフィジックスアプローチ

    古山通久, 河野晴彦, 石元孝佳, 原祥太郎, 小倉鉄平, 多田朋史, 梅野宜崇, 松村晶, 鹿園直毅

    第21回SOFC研究発表会 

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    Event date: 2012.12

    Language:Japanese  

    Venue:東京都(科学技術サイエンスホール)   Country:Japan  

  • 電極の材料・構造設計に向けたマルチスケール・マルチフィジックスアプローチ

    古山通久, 河野晴彦, 石元孝佳, 原祥太郎, 小倉鉄平, 多田朋史, 梅野宜崇, 松村晶, 鹿園直毅

    第21回SOFC研究発表会 

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    Event date: 2012.12

    Language:Japanese  

    Venue:東京都(科学技術サイエンスホール)   Country:Japan  

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  • Ab initio study on electron transport through single molecular junctions and its application to nano-scale devices International conference

    T. Tada and S. Watanabe

    International Conference on Small Science (ICSS) 

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    Event date: 2012.12

    Language:English  

    Country:Other  

  • 「軌道理論に基づいた化学的キャラクタリゼーションによる機能性材料・デバイス設計の理論的研究と今後の展開」

    多田朋史

    第一回元素戦略研究センター(MCES)講演会 

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    Event date: 2012.11

    Language:Japanese  

    Venue:東京都(東京工業大学すずかけ台)   Country:Japan  

  • 「軌道理論に基づいた化学的キャラクタリゼーションによる機能性材料・デバイス設計の理論的研究と今後の展開」

    多田朋史

    第一回元素戦略研究センター(MCES)講演会 

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    Event date: 2012.11

    Language:Japanese  

    Venue:東京都(東京工業大学すずかけ台)   Country:Japan  

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  • First principles calculations of the chemical reactions at the triple phase boundary in Solid Oxide Fuel Cells Invited International conference

    T. Tada

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    Event date: 2012.10

    Language:English  

    Country:China  

  • Multiscale modeling for material design of solid oxide fuel cell electrodes Invited International conference

    Y. Umeno, T. Tada, S. Hara, N. Shikazono

    Engineering Conferences International (ECI): Harnessing the Materials Genome 

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    Event date: 2012.9 - 2012.10

    Language:English  

    Country:Other  

  • Multiscale Investigation with Kinetic Monte Carlo and Density Functional Calculations on the Ni/YSZ Anode Cermet of Solid Oxide Fuel Cell International conference

    T. Tada and S. Watanabe

    International Union of Materials Research Societies ? International Conference on Electronic Materials 2012 

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    Event date: 2012.9

    Language:English  

    Country:Japan  

  • Non-Equlibrium Thermal Transport Simulation of Carbon Nano Fiber Nanostructures International conference

    D. A. Thomas T. Yamamoto T. Tada and S. Watanabe

    International Union of Materials Research Societies ? International Conference on Electronic Materials 2012 

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    Event date: 2012.9

    Language:English  

    Country:Japan  

  • 「固体酸化物形燃料電池におけるヘテロ接合界?の化学的特性に関する電?状態計算」

    多田朋史, 渡邉聡

    第6回分子科学討論会2012東京 

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    Event date: 2012.9

    Language:Japanese  

    Venue:東京都(東大本郷キャンパス)   Country:Japan  

  • Nanoscale and multiscale simulations on ion migration and chemical reaction in SOFC Invited International conference

    Tomofumi Tada and Satoshi Watanabe

    244th American Chemical Society National Meeting & Exhibition 

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    Event date: 2012.8

    Language:English  

    Country:Other  

  • First principles calculations of fuel oxidation reactions at the triple phase boundary in Solid Oxide Fuel Cells Invited International conference

    T. Tada

    SNU-UT Workshop on Defect Chemical Nature of Advanced Materials 

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    Event date: 2012.3

    Language:English  

    Country:Japan  

  • Frontiers in electronic structure calculations for single molecular junctions Invited International conference

    T. Tada

    Asian International Symposium ? Theoretical Chemistry,Chemoinformatics, Computational Chemistry? 

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    Event date: 2012.3

    Language:English  

    Country:Japan  

  • Frontiers in electronic structure calculations for single molecular junctions Invited International conference

    T. Tada

    Asian International Symposium ? Theoretical Chemistry,Chemoinformatics, Computational Chemistry? 

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    Event date: 2012.3

    Language:English  

    Venue:Tokyo(Keio University)   Country:Japan  

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  • First Principles calculations of chemical reactions at the triple phase boundary in solid oxide fuel cells International conference

    T. Tada and S. Watanabe

    The 6th International Symposium on Surface Science ?Towards,Nano- Bio- and Green Innovation - 

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    Event date: 2011.12

    Language:English  

    Country:Japan  

  • Computational fluid dynamics simulation of a microchannel with self-oscillating gel toward design of a novel micro-objects transport system International conference

    K. Kiyono T. Tada R. Yoshida and S. Watanabe

    The 6th International Symposium on Surface Science ?Towards ,Nano- Bio- and Green Innovation - 

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    Event date: 2011.12

    Language:English  

    Country:Japan  

  • Tight-binding study of transient electron transport under electron-phonon interaction International conference

    W. Liu K. Sasaoka T. Tada T. Yamamoto and S. Watanabe

    The 6th International Symposium on Surface Science ?Towards ,Nano- Bio- and Green Innovation - 

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    Event date: 2011.12

    Language:English  

    Country:Japan  

  • The Kinetic Monte Carlo study on the vortex motion of oxygen vacancies at the Metal/vacuum/YSZ three phase boundary International conference

    S. Suzuki T. Tada and S. Watanabe

    The 6th International Symposium on Surface Science ?Towards ,Nano- Bio- and Green Innovation - 

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    Event date: 2011.12

    Language:English  

    Country:Japan  

  • Electron Transport in π-stacked Molecules aligned in Nano Space International conference

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    Event date: 2011.11

    Language:English  

    Venue:Sendai(Katahira Sakura Hall-Tohoku Univ )   Country:Japan  

  • Quantum transport and quantum information processing on single molecular junctions from first principles Invited International conference

    T. Tada

    The 14th Asian Workshop on First-Principles Electronic Structure Calculations 

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    Event date: 2011.10 - 2011.11

    Language:English  

    Country:Japan  

  • Molecular orbital concept on spin flip transport in a single molecular junction Invited International conference

    T. Tada T. Yamamoto and S. Watanabe

    China-Japan Joint Symposium on Current and Future Molecular Electronics 

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    Event date: 2011.10

    Language:English  

    Country:China  

  • Spin-flip transport in a single molecular junction from Green’s function and wave-packet approaches Invited International conference

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    Event date: 2011.10

    Language:English  

    Venue:Tokyo(Univ. of Tokyo)   Country:Japan  

  • 「固体酸化物形燃料電池の燃料極局所反応場における酸素拡散に関する動的モンテカルロ計算」

    多田朋史, 鈴木駿平, 渡邉聡

    日本物理学会2011年秋季大会 

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    Event date: 2011.9

    Language:Japanese  

    Venue:富山県   Country:Japan  

  • 「固体酸化物形燃料電池の燃料極局所反応場における酸素拡散に関する動的モンテカルロ計算」

    多田朋史, 鈴木駿平, 渡邉聡

    日本物理学会2011年秋季大会 

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    Event date: 2011.9

    Language:Japanese  

    Venue:富山県   Country:Japan  

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  • Theoretical Analysis of the Space Charge Effect at the Metal/Oxide Interface - Fermi Level Alignment Model. International conference

    Shusuke Kasamatsu Tomofumi Tada and Satoshi Watanabe

    2011MRS Srping Meeting 

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    Event date: 2011.4

    Language:English  

    Country:Other  

  • Ab Initio Based Simulations on Electronic and Atomic Transport in Solid Electrolyte/Metal Junction Systems International conference

    Satoshi Watanabe Tomofumi Tada Shusuke Kasamatsu and Tingkun Gu

    2011MRS Srping Meeting 

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    Event date: 2011.4

    Language:English  

    Country:Other  

  • Ab Initio Based Simulations on Electronic and Atomic Transport in Solid Electrolyte/Metal Junction Systems International conference

    Satoshi Watanabe Tomofumi Tada Shusuke Kasamatsu and Tingkun Gu

    2011MRS Srping Meeting 

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    Event date: 2011.4

    Language:English  

    Venue:San Francisco California(Moscone West Convention Center)  

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  • Theoretical Analysis of the Space Charge Effect at the Metal/Oxide Interface - Fermi Level Alignment Model. International conference

    Shusuke Kasamatsu Tomofumi Tada and Satoshi Watanabe

    2011MRS Srping Meeting 

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    Event date: 2011.4

    Language:English  

    Venue:San Francisco California(Moscone West Convention Center)  

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  • 「単一分子接合における量子輸送特性に関する分子軌道論的理解」 Invited

    多田朋史

    第69会表面科学会研究会 

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    Event date: 2011.3

    Language:Japanese  

    Venue:東京都(東京工業大学・大岡山キャンパス)   Country:Japan  

  • 「単一分子接合における量子輸送特性に関する分子軌道論的理解」 Invited

    多田朋史

    第69会表面科学会研究会 

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    Event date: 2011.3

    Language:Japanese  

    Venue:東京都(東京工業大学・大岡山キャンパス)   Country:Japan  

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  • Ab Initio Based Simulations toward the Understanding on Behaviors of Electrons and Ions in Oxide/Metal Junction Systems International conference

    Satoshi Watanabe Tomofumi Tada Shusuke Kasamatsu and Tingkun Gu

    JSPS Asian CORE Program and BK21 Workshop on Advanced Topics in Oxides 

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    Event date: 2011.2

    Language:English  

    Country:Korea, Republic of  

  • Ab Initio Based Simulations toward the Understanding on Behaviors of Electrons and Ions in Oxide/Metal Junction Systems International conference

    Satoshi Watanabe Tomofumi Tada Shusuke Kasamatsu and Tingkun Gu

    JSPS Asian CORE Program and BK21 Workshop on Advanced Topics in Oxides 

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    Event date: 2011.2

    Language:English  

    Venue:Seoul(Seoul National Univ.)   Country:Korea, Republic of  

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  • First-principles non-equilibrium Green's function study of Ta2O5 atomic switch International conference

    Tingkun Gu Tomofumi Tada and Satoshi Watanabe

    15th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods The Abdus Salam International Centre for Theoretical Physics 

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    Event date: 2011.1

    Language:English  

    Country:Italy  

  • Numerical simulation of four-probe resistance measurements of nanoscale materials International conference

    Keiji Tobimatsu Asako Terasawa Tomofumi Tada Takahiro Yamamoto and Satoshi Watanabe

    15th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods The Abdus Salam International Centre for Theoretical Physics 

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    Event date: 2011.1

    Language:English  

    Country:Italy  

  • First-principles non-equilibrium Green's function study of Ta2O5 atomic switch International conference

    Tingkun Gu Tomofumi Tada and Satoshi Watanabe

    15th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods The Abdus Salam International Centre for Theoretical Physics 

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    Event date: 2011.1

    Language:English  

    Venue:Trieste   Country:Italy  

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  • Numerical simulation of four-probe resistance measurements of nanoscale materials International conference

    Keiji Tobimatsu Asako Terasawa Tomofumi Tada Takahiro Yamamoto and Satoshi Watanabe

    15th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods The Abdus Salam International Centre for Theoretical Physics 

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    Event date: 2011.1

    Language:English  

    Venue:Trieste   Country:Italy  

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  • Electronic transport of a single molecular bridge at room temperature in aqueous solution and under applied bias voltage: a non-equilibrium Green's function study coupled with molecular dynamics simulations International conference

    Daiki Inazuka Arihiro Tawara Tomofumi Tada and Satoshi Watanabe

    The 13th Asian Workshop on First-Principles Electronic Structure Calculations POSTECH 

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    Event date: 2010.11

    Language:English  

    Country:Korea, Republic of  

  • Electronic transport of a single molecular bridge at room temperature in aqueous solution and under applied bias voltage: a non-equilibrium Green's function study coupled with molecular dynamics simulations International conference

    Daiki Inazuka Arihiro Tawara Tomofumi Tada and Satoshi Watanabe

    The 13th Asian Workshop on First-Principles Electronic Structure Calculations POSTECH 

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    Event date: 2010.11

    Language:English  

    Venue:Pohang   Country:Korea, Republic of  

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  • Nanoscale simulations on electronic and atomic conduction in solid electrolyte/metal junction systems International conference

    Satoshi Watanabe Tomofumi Tada Shusuke Kasamatsu and Tingkun Gu

    IUMRS 11th International Conference in Asia 

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    Event date: 2010.9

    Language:English  

    Country:China  

  • Nanoscale simulations on electronic and atomic conduction in solid electrolyte/metal junction systems International conference

    Satoshi Watanabe Tomofumi Tada Shusuke Kasamatsu and Tingkun Gu

    IUMRS 11th International Conference in Asia 

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    Event date: 2010.9

    Language:English  

    Venue:Qingdao   Country:China  

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  • First principles analysis of space charge layer formation at metal/zirconia interface International conference

    Shusuke Kasamatsu Tomofumi Tada Satoshi Watanabe

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    Event date: 2010.9

    Language:English  

    Country:Germany  

  • First-principles study of electronic conduction paths in a solid electrolyte atomic switch International conference

    Satsohi Watanabe Tomofumi Tada Tingkun Gu

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    Event date: 2010.9

    Language:English  

    Country:Germany  

  • First principles analysis of space charge layer formation at metal/zirconia interface International conference

    Shusuke Kasamatsu Tomofumi Tada Satoshi Watanabe

    The Ψk-2010 conference the Henry Ford Building of the Free University 

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    Event date: 2010.9

    Language:English  

    Venue:(Berlin)   Country:Germany  

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  • First-principles study of electronic conduction paths in a solid electrolyte atomic switch International conference

    Satsohi Watanabe Tomofumi Tada Tingkun Gu

    The Ψk-2010 conference 

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    Event date: 2010.9

    Language:English  

    Venue:The Henry Ford Building of the Free University (Berlin)   Country:Germany  

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  • Chemically softened boundary of metal/fuel/oxide triple phase boundary from first principles International conference

    T. Tada and S. Watanabe

    Psi K conference 2010 

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    Event date: 2010.9

    Language:English  

    Country:Germany  

  • 「化学反応―エネルギー変換における素電圧の第一原理計算」

    多田朋史, 渡邉聡

    日本物理学会2010年秋季大会 

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    Event date: 2010.9

    Language:Japanese  

    Venue:大阪府   Country:Japan  

  • 「SOFC燃料酸化反応における素電圧の第一原理計算」 Invited

    多田朋史, 渡邉聡

    第6回固体イオニクスセミナー 

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    Event date: 2010.9

    Language:Japanese  

    Venue:東京都   Country:Japan  

  • 「SOFC燃料酸化反応における素電圧の第一原理計算」 Invited

    多田朋史, 渡邉聡

    第6回固体イオニクスセミナー 

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    Event date: 2010.9

    Language:Japanese  

    Venue:東京都   Country:Japan  

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  • 「化学反応―エネルギー変換における素電圧の第一原理計算」

    多田朋史, 渡邉聡

    日本物理学会2010年秋季大会 

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    Event date: 2010.9

    Language:Japanese  

    Venue:大阪府   Country:Japan  

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  • Theoretical study on forces under applied bias voltage from first-principles International conference

    Satoshi Watanabe Arihiro Tawara Daiki Inazuka and Tomofumi Tada

    NC-AFM2010 13th International Conference on Non-Contact Atomic Force Microscopy 

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    Event date: 2010.8

    Language:English  

    Country:Japan  

  • Theoretical study on forces under applied bias voltage from first-principles International conference

    Satoshi Watanabe Arihiro Tawara Daiki Inazuka and Tomofumi Tada

    NC-AFM2010 13th International Conference on Non-Contact Atomic Force Microscopy 

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    Event date: 2010.8

    Language:English  

    Venue:石川県金沢市(石川音楽堂)   Country:Japan  

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  • Simulation of four-probe resistance measurements in nanoscale International conference

    Asako Terasawa Keiji Tobimatsu Tomofumi Tada Takahiro Yamamoto and Satoshi Watanabe

    SSSJ-A3 Foresight Joint Symposium on Nanomaterials and Nanostructures 

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    Event date: 2010.7

    Language:English  

    Country:Japan  

  • Simulation of four-probe resistance measurements in nanoscale International conference

    Asako Terasawa Keiji Tobimatsu Tomofumi Tada Takahiro Yamamoto and Satoshi Watanabe

    SSSJ-A3 Foresight Joint Symposium on Nanomaterials and Nanostructures 

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    Event date: 2010.7

    Language:English  

    Venue:Tokyo(Koshiba Hall-Univ. of Tokyo)   Country:Japan  

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  • Wave Packet dynamics on Spin-Flip Transport through Nanocontact International conference

    T. Tada T. Yamamoto and S. Watanabe

    SSSJ-A3 Foresight Joint Symposium on Nanomaterials and Nanostructures 

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    Event date: 2010.7

    Language:English  

    Country:Japan  

  • Theoretical analysis of space-charge-layer formation at metal/solid electrolyte interface International conference

    Shusuke Kasamatsu Tomofumi Tada Satoshi Watanabe

    6th KIAS Electronic Structure Calculations Workshop 

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    Event date: 2010.6

    Language:English  

    Country:Korea, Republic of  

  • Theoretical analysis of space-charge-layer formation at metal/solid electrolyte interface International conference

    Shusuke Kasamatsu Tomofumi Tada Satoshi Watanabe

    6th KIAS Electronic Structure Calculations Workshop 

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    Event date: 2010.6

    Language:English  

    Venue:Seoul   Country:Korea, Republic of  

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  • First principles investigation of ionic conductivity modulation at zirconia/heterophase interfaces International conference

    Shusuke Kasamatsu Tomofumi Tada and Satoshi Watanabe

    Tsinghua Week at Todai ?JSPS Asian CORE Program Workshop on Materials Science and Engineering 

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    Event date: 2010.5

    Language:English  

    Country:Japan  

  • Electronic transport and molecular dynamics simulations on a single molecular bridge with water solvent based on non-equilibrium Green's function method International conference

    Daiki Inazuka Arihiro Tawara Tomofumi Tada and Satoshi Watanabe

    Tsinghua Week at Todai ?JSPS Asian CORE Program Workshop on Materials Science and Engineering 

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    Event date: 2010.5

    Language:English  

    Country:Japan  

  • Electronic transport and molecular dynamics simulations on a single molecular bridge with water solvent based on non-equilibrium Green's function method International conference

    Daiki Inazuka Arihiro Tawara Tomofumi Tada and Satoshi Watanabe

    Tsinghua Week at Todai ?JSPS Asian CORE Program Workshop on Materials Science and Engineering 

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    Event date: 2010.5

    Language:English  

    Venue:Tokyo(Univ. of Tokyo)   Country:Japan  

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  • First principles investigation of ionic conductivity modulation at zirconia/heterophase interfaces International conference

    Shusuke Kasamatsu Tomofumi Tada and Satoshi Watanabe

    Tsinghua Week at Todai ?JSPS Asian CORE Program Workshop on Materials Science and Engineering 

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    Event date: 2010.5

    Language:English  

    Venue:Tokyo(Univ. of Tokyo)   Country:Japan  

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  • Hyperfine Switching triggered by resonant tunneling for the detection and operation of a single nuclear spin qubit International conference

    T. Tada

    2010 International Symposium on Physics of Quantum Technology (ISPQT 2010) 

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    Event date: 2010.4

    Language:English  

    Country:Japan  

  • First-principles study of electronic transport properties of Ta2O5 atomic switch International conference

    Satoshi Watanabe Tingkun Gu and Tomofumi Tada

    American Physical Society March Meeting 2010 

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    Event date: 2010.3

    Language:English  

    Country:Other  

  • First-principles study of electronic transport properties of Ta2O5 atomic switch International conference

    Satoshi Watanabe Tingkun Gu and Tomofumi Tada

    American Physical Society March Meeting 2010 

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    Event date: 2010.3

    Language:English  

    Venue:Portland  

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  • 「量子波束散乱法による分子スピンフリップ非弾性電流計算」

    多田朋史, 山本貴博, 笹岡健二, 渡邉聡

    日本物理学会第65会年次大会 

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    Event date: 2010.3

    Language:Japanese  

    Venue:岡山県   Country:Japan  

  • 「Ni/H/YSZ三相界面における燃料酸化反応の第一原理計算」

    多田朋史, 笠松秀輔, 渡邉聡

    第5回固体イオニクスセミナー 

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    Event date: 2010.3

    Language:Japanese  

    Venue:宮城県   Country:Japan  

  • 「Ni/H/YSZ三相界面における燃料酸化反応の第一原理計算」

    多田朋史, 笠松秀輔, 渡邉聡

    第5回固体イオニクスセミナー 

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    Event date: 2010.3

    Language:Japanese  

    Venue:宮城県   Country:Japan  

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  • 「量子波束散乱法による分子スピンフリップ非弾性電流計算」

    多田朋史, 山本貴博, 笹岡健二, 渡邉聡

    日本物理学会第65会年次大会 

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    Event date: 2010.3

    Language:Japanese  

    Venue:岡山県   Country:Japan  

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  • Wave Packet dynamics on Inelastic Spin-Flip Transport in Molecular junctions International conference

    T. Tada Y. Yamamoto K. Sasaoka and S. Watanabe

    International Symposium on Quantum Nanophotonics and Nanoelectronics (ISQNN 2009) 

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    Event date: 2009.11

    Language:English  

    Country:Japan  

  • First-principles simulations on atomic switch by amorphous Ta2O5 International conference

    Gu Tingkun Tada Tomofumi and Satoshi Watanabe

    ASIAN12 

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    Event date: 2009.10

    Language:English  

    Country:China  

  • First-principles simulations on atomic switch by amorphous Ta2O5 International conference

    Gu Tingkun Tada Tomofumi and Satoshi Watanabe

    ASIAN12 

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    Event date: 2009.10

    Language:English  

    Venue:Beijing   Country:China  

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  • 「単一分子架橋系におけるスピンフリップ非弾性電流シミュレーション」

    多田朋史, 山本貴博, 笹岡健二, 渡邉聡

    日本物理学会2009年秋季大会 

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    Event date: 2009.9

    Language:Japanese  

    Venue:熊本県   Country:Japan  

  • 燃料極局所反応場の第一原理計算

    多田朋史

    ニューナノイオニクスフォーラム 

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    Event date: 2009.9

    Language:Japanese  

    Venue:静岡県伊豆(修善寺)   Country:Japan  

  • 「単一分子架橋系におけるスピンフリップ非弾性電流シミュレーション」

    多田朋史, 山本貴博, 笹岡健二, 渡邉聡

    日本物理学会2009年秋季大会 

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    Event date: 2009.9

    Language:Japanese  

    Venue:熊本県   Country:Japan  

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  • 燃料極局所反応場の第一原理計算

    多田朋史

    ニューナノイオニクスフォーラム 

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    Event date: 2009.9

    Language:Japanese  

    Venue:静岡県伊豆(修善寺)   Country:Japan  

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  • Quantum simulation of four-probe measurement of carbon nanotube International conference

    Asako Terasawa Keiji Tobimatsu Tomofumi Tada and Satoshi Watanabe

    2009 APS March Meeting 

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    Event date: 2009.3

    Language:English  

    Country:Other  

  • Quantum simulation of four-probe measurement of carbon nanotube International conference

    Asako Terasawa Keiji Tobimatsu Tomofumi Tada and Satoshi Watanabe

    2009 APS March Meeting 

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    Event date: 2009.3

    Language:English  

    Venue:Pittsburgh  

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  • First Principles Simulation of Stoichiometry and Interface/Surface Effects on the Ionic Conductivity of Yttria-Stabilized Zirconia International conference

    Shusuke Kasamatsu Tomofumi Tada Satoshi Watanabe

    ECI Nonstoichiometric Compounds 

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    Event date: 2009.3

    Language:English  

    Country:Korea, Republic of  

  • Roles of Oxygen Vacancy and Interstitial Cu in Atomic Switch of Ta2O5: An Ab Initio Study International conference

    Gu Tingkun Wang Zhong Chang Tada Tomofumi and Satoshi Watanabe

    ECI Nonstoichiometric Compounds 

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    Event date: 2009.3

    Language:English  

    Country:Korea, Republic of  

  • First Principles Simulation of Stoichiometry and Interface/Surface Effects on the Ionic Conductivity of Yttria-Stabilized Zirconia International conference

    Shusuke Kasamatsu Tomofumi Tada Satoshi Watanabe

    ECI Nonstoichiometric Compounds 

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    Event date: 2009.3

    Language:English  

    Venue:Jeju Island   Country:Korea, Republic of  

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  • Roles of Oxygen Vacancy and Interstitial Cu in Atomic Switch of Ta2O5: An Ab Initio Study International conference

    Gu Tingkun Wang Zhong Chang Tada Tomofumi and Satoshi Watanabe

    ECI Nonstoichiometric Compounds 

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    Event date: 2009.3

    Language:English  

    Venue:Jeju Island   Country:Korea, Republic of  

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  • First principles study on the electronic structure and reactivity of Ni/H/ZrO2 triple phase boundary in solid oxide fuel cell International conference

    T. Tada S. Kasamatsu and S. Watanabe

    Nonstoichiometric Compounds ECI conference 

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    Event date: 2009.3

    Language:English  

    Country:Korea, Republic of  

  • 「固体酸化物形燃料電池の燃料極三相界面構造に関する第一原理計算」

    多田朋史, 笠松秀輔, 渡邉聡

    日本物理学会第64回年次大会 

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    Event date: 2009.3

    Language:Japanese  

    Venue:東京都   Country:Japan  

  • 「固体酸化物形燃料電池の燃料極三相界面構造に関する第一原理計算」

    多田朋史, 笠松秀輔, 渡邉聡

    日本物理学会第64回年次大会 

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    Event date: 2009.3

    Language:Japanese  

    Venue:東京都   Country:Japan  

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  • Atomistic Simulations on Nanoscale Electronic Transport Properties International conference

    Satoshi Watanabe Gu Tingkun Wang Zhong Chang and Tada Tomofumi

    1st International Symposium on Global Center of Excellence for Mechanical Systems Innovation 

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    Event date: 2009.2

    Language:English  

    Country:Japan  

  • Atomistic Simulations on Nanoscale Electronic Transport Properties International conference

    Satoshi Watanabe Gu Tingkun Wang Zhong Chang and Tada Tomofumi

    1st International Symposium on Global Center of Excellence for Mechanical Systems Innovation 

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    Event date: 2009.2

    Language:English  

    Venue:Tokyo(Univ. of Tokyo)   Country:Japan  

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  • Simulation of four-probe resistance measurements in nanoscale International conference

    Asako Teresawa Tomofumi Tada Satoshi Watanabe

    ICSPM16 Conference 

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    Event date: 2008.12

    Language:English  

    Country:Japan  

  • Simulation of four-probe resistance measurements in nanoscale International conference

    Asako Teresawa Tomofumi Tada Satoshi Watanabe

    ICSPM16 Conference 

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    Event date: 2008.12

    Language:English  

    Venue:Shizuoka(Atagawa)   Country:Japan  

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  • 「Ni/H2/YSZ三相界面における水酸化反応の第一原理計算」

    多田朋史, 笠松秀輔, 渡邉聡

    第34回固体イオニクス討論会 

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    Event date: 2008.12

    Language:Japanese  

    Venue:東京都   Country:Japan  

  • 「Ni/H2/YSZ三相界面における水酸化反応の第一原理計算」

    多田朋史, 笠松秀輔, 渡邉聡

    第34回固体イオニクス討論会 

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    Event date: 2008.12

    Language:Japanese  

    Venue:東京都   Country:Japan  

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  • Simulation of four-probe resistance measurements in the coherent transport region International conference

    Asako Terasawa Tomofumi Tada and Satoshi Watanabe

    5th International Symposium on Surface Science and Nanotechnology 

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    Event date: 2008.11

    Language:English  

    Country:Japan  

  • Resistive Switch of Ta205: Am ab initio simulation International conference

    Gu Tingkun Wang Zhong Chang Satoshi Watanabe and Tomofumi Tada

    5th International Symposium on Surface Science and Nanotechnology 

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    Event date: 2008.11

    Language:English  

    Country:Japan  

  • First Principles Study on Electrical Transport of Benzene-1 4-ditiolate Molecular Bridge between Au Electrodes in Water Solution International conference

    Arihiro Tawara Tomofumi Tada and Satoshi Watanabe

    5th International Symposium on Surface Science and Nanotechnology 

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    Event date: 2008.11

    Language:English  

    Country:Japan  

  • First Principles Study on Electrical Transport of Benzene-1 4-ditiolate Molecular Bridge between Au Electrodes in Water Solution International conference

    Arihiro Tawara Tomofumi Tada and Satoshi Watanabe

    5th International Symposium on Surface Science and Nanotechnology 

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    Event date: 2008.11

    Language:English  

    Venue:Tokyo(Waseda Univ.)   Country:Japan  

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  • Resistive Switch of Ta205: Am ab initio simulation International conference

    Gu Tingkun Wang Zhong Chang Satoshi Watanabe and Tomofumi Tada

    5th International Symposium on Surface Science and Nanotechnology 

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    Event date: 2008.11

    Language:English  

    Venue:Tokyo(Waseda Univ.)   Country:Japan  

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  • Simulation of four-probe resistance measurements in the coherent transport region International conference

    Asako Terasawa Tomofumi Tada and Satoshi Watanabe

    5th International Symposium on Surface Science and Nanotechnology 

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    Event date: 2008.11

    Language:English  

    Venue:Tokyo(Waseda Univ.)   Country:Japan  

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  • Structural Defects in Ta2O5 Resistive Switch: A First-Principles Study International conference

    Gu Tingkun Wang Zhong Chang Satoshi Watanabe and Tomofumi Tada

    The 11th Asian Wokshop on First-Principles Electronic Structure Calculation 

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    Event date: 2008.11

    Language:English  

    Country:Taiwan, Province of China  

  • Structural Defects in Ta2O5 Resistive Switch: A First-Principles Study International conference

    Gu Tingkun Wang Zhong Chang Satoshi Watanabe and Tomofumi Tada

    The 11th Asian Wokshop on First-Principles Electronic Structure Calculation 

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    Event date: 2008.11

    Language:English  

    Venue:Kaohsiung(National Sun Yat-sen University)   Country:Taiwan, Province of China  

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  • Theoretical Study on Effects of an Aqueous Solution on Electronic Conductance of a Single Molecular Bridge International conference

    Arihiro Tawara Tomofumi Tada Satoshi Watanabe

    The 4th UT-SNU-TU Student Workshop - Advanced Functional Materials - 

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    Event date: 2008.10

    Language:English  

    Country:Japan  

  • Simulation of four-probe measurements in the coherent transport region International conference

    Asako Terasawa Tomofumi Tada Satoshi Watanabe

    The 4th UT-SNU-TU Student Workshop - Advanced Functional Materials - 

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    Event date: 2008.10

    Language:English  

    Country:Japan  

  • Simulation of four-probe measurements in the coherent transport region International conference

    Asako Terasawa Tomofumi Tada Satoshi Watanabe

    The 4th UT-SNU-TU Student Workshop - Advanced Functional Materials - 

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    Event date: 2008.10

    Language:English  

    Venue:Kanagawa(Hakone Prince Hotel)   Country:Japan  

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  • Theoretical Study on Effects of an Aqueous Solution on Electronic Conductance of a Single Molecular Bridge International conference

    Arihiro Tawara Tomofumi Tada Satoshi Watanabe

    The 4th UT-SNU-TU Student Workshop - Advanced Functional Materials - 

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    Event date: 2008.10

    Language:English  

    Venue:Kanagawa(Hakone Prince Hotel)   Country:Japan  

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  • Theoretical Analysis on Electronic Transport of Cu-doped Tantalum pentoxide International conference

    Gu Tingkun Wang Zhong Chang Satoshi Watanabe and Tada Tomofumi

    214 th ECS meeting 

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    Event date: 2008.10

    Language:English  

    Country:Other  

  • Theoretical Analysis on Electronic Transport of Cu-doped Tantalum pentoxide International conference

    Gu Tingkun Wang Zhong Chang Satoshi Watanabe and Tada Tomofumi

    214 th ECS meeting 

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    Event date: 2008.10

    Language:English  

    Venue:Honolulu  

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  • First principles study on Hydrogen diffusion and oxidation at the triple-phase-boundary of Ni/H2/ZrO2 International conference

    T. Tada S. Kasamatsu and S. Watanabe

    Pacific Rim Meeting on Electrochemical and Solid-state Science 

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    Event date: 2008.10

    Language:English  

    Country:Other  

  • Quantum Mechanical Simulation of Kelvin Probe Force Microscopy for a Simple Metal Surface International conference

    Satoshi Watanabe Sachiko Sibata Tomofumi Tada

    11th International Conference on Non-contact Atomic Force Microscopy 

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    Event date: 2008.9

    Language:English  

    Country:Spain  

  • Quantum Mechanical Simulation of Kelvin Probe Force Microscopy for a Simple Metal Surface International conference

    Satoshi Watanabe Sachiko Sibata Tomofumi Tada

    11th International Conference on Non-contact Atomic Force Microscopy 

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    Event date: 2008.9

    Language:English  

    Venue:Madrid   Country:Spain  

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  • First Principles Simulation of Surface/Interface Effects on Ionic Conduction in Solid Oxide Material International conference

    Shusuke Kasamatsu Tomofumi Tada Satoshi Watanabe

    The Summer Seminar on Nanoionics 

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    Event date: 2008.9

    Language:English  

    Country:Japan  

  • First Principles Simulation of Surface/Interface Effects on Ionic Conduction in Solid Oxide Material International conference

    Shusuke Kasamatsu Tomofumi Tada Satoshi Watanabe

    The Summer Seminar on Nanoionics 

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    Event date: 2008.9

    Language:English  

    Venue:Miyagi(Hotel New Mitoya)   Country:Japan  

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  • 「単一核スピンフリップデバイスによるNMR量子コンピュータの提案に関する理論的研究」

    多田朋史

    第二回分子科学討論会 

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    Event date: 2008.9

    Language:Japanese  

    Venue:福岡県   Country:Japan  

  • 「単一核スピンフリップデバイスによるNMR量子コンピュータの提案に関する理論的研究」

    多田朋史

    第二回分子科学討論会 

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    Event date: 2008.9

    Language:Japanese  

    Venue:福岡県   Country:Japan  

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  • First-Principles Study toward the Understanding of Switching Processes in Solid Electrolyte Atomic Switches. International conference

    Satoshi Watanabe Zhongchang Wang Tingkun Gu and Tomofumi Tada

    2008 International Materials Research Conference 

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    Event date: 2008.6

    Language:English  

    Country:China  

  • First Principles Simulation on Ta2O5 Resistive Switch. International conference

    Gu Tingkun Wang Zhong Chang Tada Tomofumi and Satoshi Watanabe

    2008 International Materials Research Conference 

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    Event date: 2008.6

    Language:English  

    Country:China  

  • First Principles Simulation on Ta2O5 Resistive Switch. International conference

    Gu Tingkun Wang Zhong Chang Tada Tomofumi and Satoshi Watanabe

    2008 International Materials Research Conference 

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    Event date: 2008.6

    Language:English  

    Venue:Chonqing(Chonqing International Convention & Exhibition Center)   Country:China  

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  • First-Principles Study toward the Understanding of Switching Processes in Solid Electrolyte Atomic Switches. International conference

    Satoshi Watanabe Zhongchang Wang Tingkun Gu and Tomofumi Tada

    2008 International Materials Research Conference 

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    Event date: 2008.6

    Language:English  

    Venue:Chonqing(Chonqing International Convention & Exhibition Center)   Country:China  

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  • Transport simulation of four-probe measurement in the ballistic coherent limit International conference

    A. Terasawa T. Tada S. Watanabe

    International Spring School on "Sub-10 nm Wires" 

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    Event date: 2008.5

    Language:English  

    Country:Japan  

  • Transport simulation of four-probe measurement in the ballistic coherent limit International conference

    A. Terasawa T. Tada S. Watanabe

    International Spring School on "Sub-10 nm Wires" 

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    Event date: 2008.5

    Language:English  

    Venue:Tokyo(Univ. of Tokyo)   Country:Japan  

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  • Ab initio Study on a Benzene-1,4-dithiolate Molecular Bridge between Gold Electrodes in Water Solution International conference

    Arihiro Tawara Tomofumi Tada Satoshi Watanabe

    TU-UT Student Workshop on Materials Science and Engineering & JSPS Asian CORE Program Student Workshop on Materials between Tsinghua University and the University of Toyo 

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    Event date: 2008.5

    Language:English  

    Country:China  

  • Ab initio Study on a Benzene-1,4-dithiolate Molecular Bridge between Gold Electrodes in Water Solution International conference

    Arihiro Tawara Tomofumi Tada Satoshi Watanabe

    TU-UT Student Workshop on Materials Science and Engineering & JSPS Asian CORE Program Student Workshop on Materials between Tsinghua University and the University of Toyo 

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    Event date: 2008.5

    Language:English  

    Venue:Beijing   Country:China  

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  • Simulation of four-probe measurement based on density-functional tight-binding method International conference

    A. Terasawa T. Tada S. Watanabe

    American Physics Society March Meeting 2008 

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    Event date: 2008.3

    Language:English  

    Country:Other  

  • Ab initio study of solvent effects on electrical transport of molecular bridge between electrodes International conference

    A. Tawara T. Tada S. Watanabe

    American Physics Society March Meeting 2008 

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    Event date: 2008.3

    Language:English  

    Country:Other  

  • Ab initio study of solvent effects on electrical transport of molecular bridge between electrodes International conference

    A. Tawara T. Tada S. Watanabe

    American Physics Society March Meeting 2008 

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    Event date: 2008.3

    Language:English  

    Venue:New Orleans(New Orleans Convention Center)  

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  • Simulation of four-probe measurement based on density-functional tight-binding method International conference

    A. Terasawa T. Tada S. Watanabe

    American Physics Society March Meeting 2008 

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    Event date: 2008.3

    Language:English  

    Venue:New Orleans(New Orleans Convention Center)  

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  • Ab initio non-equilibrium Green’s function study on the growth of metallic bridge in mixed conductor atomic switch International conference

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    Event date: 2008.3

    Language:English  

    Venue:Denver(Colorado Convention Center)   Country:Other  

  • 「非平衡グリーン関数法による単一分子接合系の超微細相互作用とNMR特性の検討」

    多田朋史, 渡邉聡

    日本物理学会第63回年次大会 

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    Event date: 2008.3

    Language:Japanese  

    Venue:大阪府東大阪市   Country:Japan  

  • 「非平衡グリーン関数法による単一分子接合系の超微細相互作用とNMR特性の検討」

    多田朋史, 渡邉聡

    日本物理学会第63回年次大会 

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    Event date: 2008.3

    Language:Japanese  

    Venue:大阪府東大阪市   Country:Japan  

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  • First Principles Study Toward the Understanding of Atomic Switches Through Ag2S and Cu2S International conference

    T. K. Gu Z. C. Wang T. Tada S. Watanabe

    The 2nd International Conference on Physics of Solid state Ionics 

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    Event date: 2007.12

    Language:English  

    Country:Japan  

  • First Principles Study Toward the Understanding of Atomic Switches Through Ag2S and Cu2S International conference

    T. K. Gu Z. C. Wang T. Tada S. Watanabe

    The 2nd International Conference on Physics of Solid state Ionics 

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    Event date: 2007.12

    Language:English  

    Venue:Tokyo(Tokyo Institute of Technology)   Country:Japan  

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  • 「Ni-YSZ燃料極反応場探索とサーメット伝導特性に関する第一原理計算」

    多田朋史, 笠松秀輔, 渡邉聡

    第33回固体イオニクス討論会 

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    Event date: 2007.12

    Language:Japanese  

    Venue:愛知県名古屋市   Country:Japan  

  • 「Ni-YSZ燃料極反応場探索とサーメット伝導特性に関する第一原理計算」

    多田朋史, 笠松秀輔, 渡邉聡

    第33回固体イオニクス討論会 

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    Event date: 2007.12

    Language:Japanese  

    Venue:愛知県名古屋市   Country:Japan  

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  • Theoretical study of benzene-1,4-dithiolate molecular bridge between Au electrodes in water solution. International conference

    A. Tawara T. Tada and S. Watanabe

    MRS Fall Meeting 2007 

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    Event date: 2007.11

    Language:English  

    Country:Other  

  • Theoretical study of benzene-1,4-dithiolate molecular bridge between Au electrodes in water solution. International conference

    A. Tawara T. Tada and S. Watanabe

    MRS Fall Meeting 2007 

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    Event date: 2007.11

    Language:English  

    Venue:Boston(HYNES Convention Center)  

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  • Ab initio study on interface and electronic structures of atomic switch composed of mixed conductors International conference

    T. Tada Z. Wang T. Gu and S. Watanabe

    2007 MRS (Materials Research Society) Fall Meeting 

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    Event date: 2007.11

    Language:English  

    Country:Other  

  • Ab initio non-equilibrium Green’s function study on metal/mixed conductor interface of atomic switch International conference

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    Event date: 2007.11

    Language:English  

    Venue:Tokyo(Komaba Research Campus of the University of Tokyo)   Country:Japan  

  • First-principles investigation on atomic switches of Ag-Ag2S-Ag and Cu-Cu2S-Cu International conference

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    Event date: 2007.10

    Language:English  

    Venue:Hiroshima(Hiroshima Univ)   Country:Japan  

  • First-principles investigation on atomic switches of Ag-Ag2S-Ag and Cu-Cu2S-Cu International conference

    T. K. Gu Z. C. Wang T. Tada S. Watanabe

    The 10th Asian Workshop on First-Principles Electronic Structure Calculations 

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    Event date: 2007.10

    Language:English  

    Venue:Hiroshima(Hiroshima Univ)   Country:Japan  

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  • Ab initio study of forces acting on electrodes for microscopic understanding of Kelvin probe force microscopy International conference

    S. Shibata H. Nakamura T.Tada S Watanabe

    The 10th International conference on Non-Contact Atomic Force Microscopy 

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    Event date: 2007.9

    Language:English  

    Country:Turkey  

  • Ab initio study of forces acting on electrodes for microscopic understanding of Kelvin probe force microscopy International conference

    S. Shibata H. Nakamura T.Tada S Watanabe

    The 10th International conference on Non-Contact Atomic Force Microscopy 

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    Event date: 2007.9

    Language:English  

    Venue:Antalya(Mirada del Mar hotel Conference Hall)   Country:Turkey  

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  • First-principles study on atomic and electronic structures and quantum transport properties of solid electrolyte atomic switch International conference

    Z. C. Wang T. K. Gu T. Tada S. Watanabe

    The 4th Conference of the Asian Consortium on Computation Materials Science 

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    Event date: 2007.9

    Language:English  

    Country:Korea, Republic of  

  • First-principles study on atomic and electronic structures and quantum transport properties of solid electrolyte atomic switch International conference

    Z. C. Wang T. K. Gu T. Tada S. Watanabe

    The 4th Conference of the Asian Consortium on Computation Materials Science 

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    Event date: 2007.9

    Language:English  

    Venue:Seoul(Korea Institute of Science and technology)   Country:Korea, Republic of  

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  • 「非平衡グリーン関数法による溶液内単一分子接合の電流特性に関する理論的研究」

    多田朋史, 俵有央, 渡邉聡

    第一回分子科学討論会 

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    Event date: 2007.9

    Language:Japanese  

    Venue:宮城県仙台市   Country:Japan  

  • 「イオン伝導体を用いた原子スイッチの界面構造・電子状態に関する第一原理計算」

    多田朋史, 王中長, 谷延伸, 渡邉聡

    日本物理学会第62回年次大会 

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    Event date: 2007.9

    Language:Japanese  

    Venue:北海道札幌市   Country:Japan  

  • 「第一原理計算による固体酸化物形燃料電池の燃料極反応場に関する理論的研究」

    多田朋史, 渡邉聡

    2007年電気化学会秋季大会 

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    Event date: 2007.9

    Language:Japanese  

    Venue:東京都   Country:Japan  

  • 「イオン伝導体を用いた原子スイッチの界面構造・電子状態に関する第一原理計算」

    多田朋史, 王中長, 谷延伸, 渡邉聡

    日本物理学会第62回年次大会 

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    Event date: 2007.9

    Language:Japanese  

    Venue:北海道札幌市   Country:Japan  

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  • 「非平衡グリーン関数法による溶液内単一分子接合の電流特性に関する理論的研究」

    多田朋史, 俵有央, 渡邉聡

    第一回分子科学討論会 

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    Event date: 2007.9

    Language:Japanese  

    Venue:宮城県仙台市   Country:Japan  

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  • 「第一原理計算による固体酸化物形燃料電池の燃料極反応場に関する理論的研究」

    多田朋史, 渡邉聡

    2007年電気化学会秋季大会 

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    Event date: 2007.9

    Language:Japanese  

    Venue:東京都   Country:Japan  

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  • Ab initio simulation of electron conduction through single molecules in water solution International conference

    A. Tawara T.Tada S. Watanabe

    International Workshop on Nano Link 2007 

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    Event date: 2007.8

    Language:English  

    Country:Japan  

  • Ab initio simulation of electron conduction through single molecules in water solution International conference

    A. Tawara T.Tada S. Watanabe

    International Workshop on Nano Link 2007 

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    Event date: 2007.8

    Language:English  

    Venue:Tokyo(Koshiba Hall-The University of Tokyo)   Country:Japan  

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  • Ab initio NEGF-DFT study on electrical transport of single molecular junction in water solution International conference

    T. Tada A. Tawara T. Matsuyama and S. Watanabe

    International Conference on Nanoscience and Technology ICN+T 2007 

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    Event date: 2007.7

    Language:English  

    Country:Sweden  

  • An initio Green’s function study on STM-NMR simulation of single molecular devices International conference

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    Event date: 2007.7

    Language:English  

    Venue:Stockholm(Congrex Sweden AB)   Country:Sweden  

  • Ab initio simulation of conductance histogram of benzene-1 4-dithiolate molecular wire in water solution International conference

    T. Tada A. Tawara and S. Watanabe

    International symposium on Frontiers in Computational Science of Nanoscale Transport in conjunction with Atomistix Workshop 2007 (FCSNT) 

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    Event date: 2007.6

    Language:English  

    Country:Japan  

  • Ab initio study of forces between electrodes with a nanoscale gap toward the understanding of Kelvin probe force microscopy International conference

    S. Shibata Y. Nakamura T.Tada S. Watanabe

    Frontiers in Computational Science of NanoScale FCSNT2007 

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    Event date: 2007.6

    Language:English  

    Country:Japan  

  • Development of multi-probe transport simulator based on destiny-functional tight-binding method International conference

    A. Terasawa T.Tada S. Watanabe

    Frontiers in Computational Science of NanoScale FCSNT2007 

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    Event date: 2007.6

    Language:English  

    Country:Japan  

  • Electronic transport in atmic swiches of Ag-AG2S-Ag and Cu-Cu2S-Cu International conference

    T. K. Gu Z. C. Wang T.Tada S. Watanabe

    Frontiers in Computational Science of NanoScale FCSNT2007 

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    Event date: 2007.6

    Language:English  

    Country:Japan  

  • Theoretical study of waters surrounding a molecular bridge between electrodes International conference

    A. Tawara T.Tada S. Watanabe

    Frontiers in Computational Science of NanoScale FCSNT2007 

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    Event date: 2007.6

    Language:English  

    Country:Japan  

  • Migration of Ag Ions in Low-Temperature Ag2S from First-Principles Z. C. Wang International conference

    Tingkun Gu T. Kadohira T. Tada S. Watanabe

    6th UT2-COSM Graduate Student Workshop on Materials for a Sustainable Future 

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    Event date: 2007.6

    Language:English  

    Country:Canada  

  • Migration of Ag Ions in Low-Temperature Ag2S from First-Principles Z. C. Wang International conference

    Tingkun Gu T. Kadohira T. Tada S. Watanabe

    6th UT2-COSM Graduate Student Workshop on Materials for a Sustainable Future 

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    Event date: 2007.6

    Language:English  

    Venue:Toronto(University of Tronto)   Country:Canada  

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  • First-Principles Investigation on Atomic and Electronic Transport in Ag-Ag2S-Ag International conference

    Z. C. Wang T. Kadohira T. Tada S. Watanabe

    American Physics Society March Meeting 2007 

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    Event date: 2007.3

    Language:English  

    Country:Other  

  • First-Principles Investigation on Atomic and Electronic Transport in Ag-Ag2S-Ag International conference

    Z. C. Wang T. Kadohira T. Tada S. Watanabe

    American Physics Society March Meeting 2007 

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    Event date: 2007.3

    Language:English  

    Venue:Denver(Colorado Convention Center)  

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  • Ab initio Green’s function method and Boltzmann averaging for electrical conductance of a single molecular junction International conference

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    Event date: 2007.3

    Language:English  

    Venue:Denver(Colorado Convention Center)   Country:Other  

  • 「第一原理グリーン関数法による単一分子接合のSTM-NMRシミュレーション」

    多田朋史, 渡邉聡

    日本物理学会2007年春季大会 

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    Event date: 2007.3

    Language:Japanese  

    Venue:鹿児島県   Country:Japan  

  • 「第一原理グリーン関数法による単一分子接合のSTM-NMRシミュレーション」

    多田朋史, 渡邉聡

    日本物理学会2007年春季大会 

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    Event date: 2007.3

    Language:Japanese  

    Venue:鹿児島県   Country:Japan  

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  • Ab initio Green’s function study on NMR-STM simulation of hydrogen molecular junction International conference

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    Event date: 2006.12

    Language:English  

    Venue:Shizuoka(Atagawa Haitsu)   Country:Other  

  • First-Principle Calculation of Forces Acting on Scanning Probe for Microscopic Analysis of Kelvin Probe Force Microscopy International conference

    S. Shibata H. Nakamura T.Tada S Watanabe

    15th International Colloquium on Scanning Probe Microscopy (ICSPM15) 

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    Event date: 2006.12

    Language:English  

    Country:Japan  

  • Development of multi-probe transport simulator based on density-functional tight-binding method International conference

    A. Terasawa T.Tada S. Watanabe

    15th International Colloquium on Scanning Probe Microscopy (ICSPM15) 

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    Event date: 2006.12

    Language:English  

    Country:Japan  

  • Development of multi-probe transport simulator based on density-functional tight-binding method International conference

    A. Terasawa T.Tada S. Watanabe

    15th International Colloquium on Scanning Probe Microscopy (ICSPM15) 

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    Event date: 2006.12

    Language:English  

    Venue:Shizuoka(Atagawa Haitsu)   Country:Japan  

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  • First-Principle Calculation of Forces Acting on Scanning Probe for Microscopic Analysis of Kelvin Probe Force Microscopy International conference

    S. Shibata H. Nakamura T.Tada S Watanabe

    15th International Colloquium on Scanning Probe Microscopy (ICSPM15) 

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    Event date: 2006.12

    Language:English  

    Venue:Shizuoka(Atagawa Haitsu)   Country:Japan  

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  • Parameter generation for a simulator of nanoscale electric conduction by density functional tight binding method International conference

    T. Kadohira T.Tada and S. Watanabe

    International Conference on Quantum Simulators and Design 

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    Event date: 2006.12

    Language:English  

    Country:Afghanistan  

  • Ab-initio Green’s function study for NMR chemical shifts of Hydrogen molecular junction International conference

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    Event date: 2006.10

    Language:English  

    Venue:Chiba(Kashiwa)   Country:Japan  

  • First-Principles Investigation on Atomic Switch through Ag-Ag2S-Ag System International conference

    Z. C. Wang T. Kadohira T. Tada S. Watanabe

    SNU-TU-UT Student Workshop 2006 

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    Event date: 2006.10

    Language:English  

    Country:China  

  • First-Principles Investigation on Atomic Switch through Ag-Ag2S-Ag System International conference

    Z. C. Wang T. Kadohira T. Tada S. Watanabe

    SNU-TU-UT Student Workshop 2006 

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    Event date: 2006.10

    Language:English  

    Venue:北京(清華大学)   Country:China  

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  • 「第一原理グリーン関数法による単一分子接合のNMR化学シフト計算」

    多田朋史, 渡邉聡

    日本物理学会2006年秋季大会 

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    Event date: 2006.9

    Language:Japanese  

    Venue:千葉県   Country:Japan  

  • 「Ab initio Green関数法による単一分子接合のNMR化学シフト計算」

    多田朋史, 渡邉聡

    分子構造総合討論会2006 

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    Event date: 2006.9

    Language:Japanese  

    Venue:静岡県   Country:Japan  

  • 「Ab initio Green関数法による単一分子接合のNMR化学シフト計算」

    多田朋史, 渡邉聡

    分子構造総合討論会2006 

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    Event date: 2006.9

    Language:Japanese  

    Venue:静岡県   Country:Japan  

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  • 「第一原理グリーン関数法による単一分子接合のNMR化学シフト計算」

    多田朋史, 渡邉聡

    日本物理学会2006年秋季大会 

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    Event date: 2006.9

    Language:Japanese  

    Venue:千葉県   Country:Japan  

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  • Ab-initio Green’s function study of NMR chemical shifts of molecular junction International conference

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    Event date: 2006.7 - 2006.8

    Language:English  

    Venue:Basel(Congress Center Basel)   Country:Switzerland  

  • First Principles Study toward the Understanding of Atomic Switch using Ag2S International conference

    Z. C. Wang T. Kadohira T. Tada S. Watanabe

    UT2 The Univ. of Tokyo and Univ. of Toronto 5th Graduate Student Workshop 

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    Event date: 2006.6

    Language:English  

    Country:Japan  

  • First Principles Study toward the Understanding of Atomic Switch using Ag2S International conference

    Z. C. Wang T. Kadohira T. Tada S. Watanabe

    UT2 The Univ. of Tokyo and Univ. of Toronto 5th Graduate Student Workshop 

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    Event date: 2006.6

    Language:English  

    Venue:Tokyo(Univ. of Tokyo)   Country:Japan  

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  • “Ab-initio Green’s function method with GAUSSIAN for electrical transport through atomic and molecular wires” International conference

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    Event date: 2006.4

    Language:English  

    Venue:San Francisco(Marriott San Francisco)   Country:Other  

  • Submatrix inversion approach to ab-initio Green's function method with GAUSSIAN for electrical transport International conference

    T. Tada and S. Watanabe

    International Symposium on Surface Science and Nanotechnology (ISSS-4) 

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    Event date: 2005.11

    Language:English  

    Country:Japan  

  • 「グリーン関数法を用いた分子ナノワイヤーの第一原理計算」

    多田朋史, 渡邉聡

    日本物理学会2005年秋季大会 

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    Event date: 2005.9

    Language:Japanese  

    Venue:京都府京田辺   Country:Japan  

  • 「グリーン関数法による分子ワイヤー第一原理計算:分子軌道基底からのアプローチ」

    多田朋史, 渡邉聡

    分子構造総合討論会2005 

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    Event date: 2005.9

    Language:Japanese  

    Venue:東京都   Country:Japan  

  • 「グリーン関数法による分子ワイヤー第一原理計算:分子軌道基底からのアプローチ」

    多田朋史, 渡邉聡

    分子構造総合討論会2005 

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    Event date: 2005.9

    Language:Japanese  

    Venue:東京都   Country:Japan  

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  • 「グリーン関数法を用いた分子ナノワイヤーの第一原理計算」

    多田朋史, 渡邉聡

    日本物理学会2005年秋季大会 

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    Event date: 2005.9

    Language:Japanese  

    Venue:京都府京田辺   Country:Japan  

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  • Ab initio Green’s function method with GAUSSIAN for electrical transport International conference

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    Event date: 2005.8

    Language:English  

    Venue:Copenhagen(Niels Bohr Summer Institute)   Country:Denmark  

  • Theoretical approach to electrical transmission through molecular wires: Gaussian broadening and surface Green’s function methods International conference

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    Event date: 2005.1

    Language:English  

    Venue:San Diego(Bahia Resort Hotel and Conference Center)   Country:Other  

  • Ab initio Green’s function formalism for electrical transmission of molecular wires International conference

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    Event date: 2004.12

    Language:English  

    Venue:Shizuoka(Atagawa Haitsu)   Country:Japan  

  • Ab initio Green’s function formalism for electrical transmission of molecular wires International conference

    T. Tada M. Kondo K. Yoshizawa and S. Watanabe

    12th International Colloquium on Scanning Probe Microscopy 

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    Event date: 2004.12

    Language:English  

    Venue:Shizuoka(Atagawa Haitsu)   Country:Japan  

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  • A Green’s function formalism with Gaussian broadening for electrical transmission in atomic and molecular wires International conference

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    Event date: 2004.11

    Language:English  

    Venue:Boston(HYNES Convention Center)   Country:Other  

  • A Green’s function formalism with Gaussian broadening for electrical transmission in atomic and molecular wires International conference

    T. Tada M. Kondo K. Yoshizawa and S. Watanabe

    2004 MRS (Materials Research Society) Fall Meeting 

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    Event date: 2004.11

    Language:English  

    Venue:Boston(HYNES Convention Center)  

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  • 「ガウス関数展開を用いたグリーン関数法による分子ワイヤーのコンダクタンス計算」

    多田朋史, 近藤正一, 渡邉聡, 吉澤一成

    分子構造総合討論会2004 

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    Event date: 2004.9

    Language:Japanese  

    Venue:広島県   Country:Japan  

  • 「行列グリーン関数法による原子・分子ワイヤーのコンダクタンス計算」

    多田朋史, 近藤正一, 吉澤一成, 渡邉聡

    第65回応用物理学会 

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    Event date: 2004.9

    Language:Japanese  

    Venue:仙台   Country:Japan  

  • 「ガウス関数展開を用いたグリーン関数法による分子ワイヤーのコンダクタンス計算」

    多田朋史, 近藤正一, 渡邉聡, 吉澤一成

    分子構造総合討論会2004 

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    Event date: 2004.9

    Language:Japanese  

    Venue:広島県   Country:Japan  

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  • 「行列グリーン関数法による原子・分子ワイヤーのコンダクタンス計算」

    多田朋史, 近藤正一, 吉澤一成, 渡邉聡

    第65回応用物理学会 

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    Event date: 2004.9

    Language:Japanese  

    Venue:仙台   Country:Japan  

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  • 「分子軌道法を用いた分子ワイヤーの量子輸送過程に関する理論的研究」

    多田朋史, 近藤正一, 吉澤一成

    分子スケールエレクトロニクス研究会 

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    Event date: 2004.4

    Language:Japanese  

    Venue:愛知県岡崎市   Country:Japan  

  • 「分子軌道法を用いた分子ワイヤーの量子輸送過程に関する理論的研究」

    多田朋史, 近藤正一, 吉澤一成

    分子スケールエレクトロニクス研究会 

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    Event date: 2004.4

    Language:Japanese  

    Venue:愛知県岡崎市   Country:Japan  

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  • 「分子ワイヤーの量子輸送過程に関する理論的研究」

    多田朋史, 近藤正一, 吉澤一成

    日本化学会第84春季年会 

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    Event date: 2004.3

    Language:Japanese  

    Venue:兵庫県西宮市   Country:Japan  

  • 「分子ワイヤーの量子輸送過程に関する理論的研究」

    多田朋史, 近藤正一, 吉澤一成

    日本化学会第84春季年会 

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    Event date: 2004.3

    Language:Japanese  

    Venue:兵庫県西宮市   Country:Japan  

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  • The exponential law of electrical transmission in nanosized graphite sheets International conference

    T. Tada and K. Yoshizawa

    International Conference on Nanoscience and Technology (ICONSAT 2003) 

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    Event date: 2003.12

    Language:English  

    Country:India  

  • Theoretical Measurements of Conductance in an (AT)12 DNA molecule International conference

    T. Tada M. Kondo and K. Yoshizawa

    Kyushu International Symposium on Physical Organic Chemistry (KISPOC-X) 

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    Event date: 2003.9 - 2003.10

    Language:English  

    Country:Japan  

  • 「ランダウアモデルによるDNAナノワイヤーの量子輸送過程」

    多田朋史, 近藤正一, 吉澤一成

    分子構造総合討論会2003 

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    Event date: 2003.9

    Language:Japanese  

    Venue:京都府   Country:Japan  

  • 「ランダウアモデルによるDNAナノワイヤーの量子輸送過程」

    多田朋史, 近藤正一, 吉澤一成

    分子構造総合討論会2003 

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    Event date: 2003.9

    Language:Japanese  

    Venue:京都府   Country:Japan  

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  • 「ヘテロ原子を含むナノグラファイトシートの量子輸送過」

    多田朋史, 吉澤一成

    日本コンピューター化学会 

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    Event date: 2002.11

    Language:Japanese  

    Venue:山形県   Country:Japan  

  • 「ヘテロ原子を含むナノグラファイトシートの量子輸送過」

    多田朋史, 吉澤一成

    日本コンピューター化学会 

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    Event date: 2002.11

    Language:Japanese  

    Venue:山形県   Country:Japan  

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  • 「ランダウアモデルによるナノグラファイトシートの量子輸送過程」

    多田朋史, 吉澤一成

    分子構造総合討論会 

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    Event date: 2002.10

    Language:Japanese  

    Venue:兵庫県神戸市   Country:Japan  

  • 「ランダウアモデルによるナノグラファイトシートの量子輸送過程」

    多田朋史, 吉澤一成

    分子構造総合討論会 

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    Event date: 2002.10

    Language:Japanese  

    Venue:兵庫県神戸市   Country:Japan  

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  • 導電性分子性結晶の簡単なMO法を用いた設計

    多田朋史, 青木百合子

    第7回高分子計算機科学討論会 

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    Event date: 2002.3

    Language:Japanese  

    Venue:東京都   Country:Japan  

  • 導電性分子性結晶の簡単なMO法を用いた設計

    多田朋史, 青木百合子

    第7回高分子計算機科学討論会 

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    Event date: 2002.3

    Language:Japanese  

    Venue:東京都   Country:Japan  

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  • 解析的分子軌道による整合電荷密度波をもつ分子性結晶の電子状態

    多田朋史, 青木百合子

    第50回高分子学会年次大会 

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    Event date: 2001.5

    Language:Japanese  

    Venue:大阪府   Country:Japan  

  • 解析的分子軌道による整合電荷密度波をもつ分子性結晶の電子状態

    多田朋史, 青木百合子

    第50回高分子学会年次大会 

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    Event date: 2001.5

    Language:Japanese  

    Venue:大阪府   Country:Japan  

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  • 「隣接相互作用局在化分子軌道の低次元導体への適用」

    多田朋史, 青木百合子

    分子構造総合討論会 

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    Event date: 2000.9

    Language:Japanese  

    Venue:東京都   Country:Japan  

  • 「隣接相互作用局在化分子軌道の低次元導体への適用」

    多田朋史, 青木百合子

    分子構造総合討論会 

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    Event date: 2000.9

    Language:Japanese  

    Venue:東京都   Country:Japan  

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  • 「解析的分子軌道を用いたπ電子系有機固体の取り扱い…TTF-TCNQにおけるPeierls instabilityの温度、圧力、サイズ依存性」

    多田朋史, 青木百合子

    第49回高分子学会年次大会 

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    Event date: 2000.5

    Language:Japanese  

    Venue:愛知県名古屋市   Country:Japan  

  • 「解析的分子軌道法による導電性有機固体の設計-Hartree Fock結晶軌道との比較-」

    多田朋史, 青木百合子

    第4回理論化学討論会 

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    Event date: 2000.5

    Language:Japanese  

    Venue:東京都   Country:Japan  

  • 「解析的分子軌道を用いたπ電子系有機固体の取り扱い…TTF-TCNQにおけるPeierls instabilityの温度、圧力、サイズ依存性」

    多田朋史, 青木百合子

    第49回高分子学会年次大会 

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    Event date: 2000.5

    Language:Japanese  

    Venue:愛知県名古屋市   Country:Japan  

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  • 「解析的分子軌道法による導電性有機固体の設計-Hartree Fock結晶軌道との比較-」

    多田朋史, 青木百合子

    第4回理論化学討論会 

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    Event date: 2000.5

    Language:Japanese  

    Venue:東京都   Country:Japan  

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  • 「隣接相互作用局在化分子軌道を用いた擬一次元有機導体の取り扱い」

    多田朋史, 青木百合子

    分子構造総合討論会 

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    Event date: 1999.9

    Language:Japanese  

    Venue:大阪府   Country:Japan  

  • 「隣接相互作用局在化分子軌道を用いた擬一次元有機導体の取り扱い」

    多田朋史, 青木百合子

    分子構造総合討論会 

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    Event date: 1999.9

    Language:Japanese  

    Venue:大阪府   Country:Japan  

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  • 電荷移動錯体からなる擬一次元有機導体の分子軌道法的取り扱い

    多田朋史, 青木百合子

    第3回理論化学討論会 

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    Event date: 1999.6

    Language:Japanese  

    Venue:京都府   Country:Japan  

  • 電荷移動錯体からなる擬一次元有機導体の分子軌道法的取り扱い

    多田朋史, 青木百合子

    第3回理論化学討論会 

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    Event date: 1999.6

    Language:Japanese  

    Venue:京都府   Country:Japan  

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  • 「電荷移動錯体からなるπ電子系有機導体の分子軌道法的研究」

    多田朋史, 青木百合子

    第48回高分子学会年次大会 

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    Event date: 1999.5

    Language:Japanese  

    Venue:京都府   Country:Japan  

  • 「電荷移動錯体からなるπ電子系有機導体の分子軌道法的研究」

    多田朋史, 青木百合子

    第48回高分子学会年次大会 

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    Event date: 1999.5

    Language:Japanese  

    Venue:京都府   Country:Japan  

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  • 「電荷移動錯体からなる高導電性結晶の設計のためのPeierls instability と鎖間相互作用」

    多田朋史, 青木百合子, 今村詮

    分子構造総合討論会 

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    Event date: 1998.9

    Language:Japanese  

    Venue:愛媛県松山市   Country:Japan  

  • 「分子軌道法を用いたTTFドナー系電荷移動錯体のPeierls instability と鎖間相互作用」

    多田朋史, 青木百合子, 今村詮

    日本化学会第75秋季年会 

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    Event date: 1998.9

    Language:Japanese  

    Venue:愛媛県松山市   Country:Japan  

  • 「分子軌道法を用いたTTFドナー系電荷移動錯体のPeierls instability と鎖間相互作用」

    多田朋史, 青木百合子, 今村詮

    日本化学会第75秋季年会 

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    Event date: 1998.9

    Language:Japanese  

    Venue:愛媛県松山市   Country:Japan  

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  • 「電荷移動錯体からなる高導電性結晶の設計のためのPeierls instability と鎖間相互作用」

    多田朋史, 青木百合子, 今村詮

    分子構造総合討論会 

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    Event date: 1998.9

    Language:Japanese  

    Venue:愛媛県松山市   Country:Japan  

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  • 「Peierls instability と鎖間相互作用の分子軌道法的研究…TTF-TCNQ電荷移動錯体への適用」

    多田朋史, 青木百合子, 今村詮

    第47回高分子学会年次大会 

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    Event date: 1998.5

    Language:Japanese  

    Venue:京都府   Country:Japan  

  • 「Peierls instability と鎖間相互作用の分子軌道法的研究…TTF-TCNQ電荷移動錯体への適用」

    多田朋史, 青木百合子, 今村詮

    第47回高分子学会年次大会 

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    Event date: 1998.5

    Language:Japanese  

    Venue:京都府   Country:Japan  

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  • 「電荷移動度に依存したPeierls instability と鎖間相互作用の分子軌道法的研究…電荷移動錯体モデル系への適用」

    多田朋史, 青木百合子, 今村詮

    第46回高分子討論会 

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    Event date: 1997.10

    Language:Japanese  

    Venue:愛知県名古屋市   Country:Japan  

  • 「電荷移動錯体モデル系のさまざまなPeierls instability と分子鎖間相互作用の分子軌道法的研究」

    多田朋史, 青木百合子, 今村詮

    分子構造総合討論会 

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    Event date: 1997.10

    Language:Japanese  

    Venue:愛知県名古屋市   Country:Japan  

  • 「電荷移動度に依存したPeierls instability と鎖間相互作用の分子軌道法的研究…電荷移動錯体モデル系への適用」

    多田朋史, 青木百合子, 今村詮

    第46回高分子討論会 

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    Event date: 1997.10

    Language:Japanese  

    Venue:愛知県名古屋市   Country:Japan  

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  • 「電荷移動錯体モデル系のさまざまなPeierls instability と分子鎖間相互作用の分子軌道法的研究」

    多田朋史, 青木百合子, 今村詮

    分子構造総合討論会 

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    Event date: 1997.10

    Language:Japanese  

    Venue:愛知県名古屋市   Country:Japan  

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  • 「分子設計のためのPeierls instability と鎖間相互作用の分子軌道法的研究…電荷移動錯体(d-pi 電荷移動を含む)モデル系への適用」

    多田朋史, 青木百合子, 今村詮

    第46回高分子学会年次大会 

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    Event date: 1997.5

    Language:Japanese  

    Venue:東京都   Country:Japan  

  • 「分子設計のためのPeierls instability と鎖間相互作用の分子軌道法的研究…電荷移動錯体(d-pi 電荷移動を含む)モデル系への適用」

    多田朋史, 青木百合子, 今村詮

    第46回高分子学会年次大会 

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    Event date: 1997.5

    Language:Japanese  

    Venue:東京都   Country:Japan  

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  • 「分子設計のためのPeierls instability と鎖間相互作用の分子軌道法的研究…電荷移動錯体モデル系への適用」

    多田朋史, 青木百合子, 今村詮

    第45回高分子討論会 

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    Event date: 1996.10

    Language:Japanese  

    Venue:広島県東広島市   Country:Japan  

  • 「電荷移動錯体モデル系の分子設計のためのPeierls instability と分子鎖間相互作用の分子軌道法的研究」

    多田朋史, 青木百合子, 今村詮

    分子構造総合討論会 

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    Event date: 1996.10

    Language:Japanese  

    Venue:福岡県   Country:Japan  

  • 「分子設計のためのPeierls instability と鎖間相互作用の分子軌道法的研究…電荷移動錯体モデル系への適用」

    多田朋史, 青木百合子, 今村詮

    第45回高分子討論会 

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    Event date: 1996.10

    Language:Japanese  

    Venue:広島県東広島市   Country:Japan  

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  • 「電荷移動錯体モデル系の分子設計のためのPeierls instability と分子鎖間相互作用の分子軌道法的研究」

    多田朋史, 青木百合子, 今村詮

    分子構造総合討論会 

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    Event date: 1996.10

    Language:Japanese  

    Venue:福岡県   Country:Japan  

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  • 「解析的 Hueckel 解を基底としたPeierls instability と鎖間相互作用 …ポリエン及び電荷移動錯体モデル系への適」

    多田朋史, 青木百合子, 今村詮

    第45回高分子学会年次大会 

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    Event date: 1996.5

    Language:Japanese  

    Venue:愛知県名古屋市   Country:Japan  

  • 「解析的 Hueckel 解を基底としたPeierls instability と鎖間相互作用 …ポリエン及び電荷移動錯体モデル系への適」

    多田朋史, 青木百合子, 今村詮

    第45回高分子学会年次大会 

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    Event date: 1996.5

    Language:Japanese  

    Venue:愛知県名古屋市   Country:Japan  

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  • 「解析的ヒュッケル解を基底としたPeierls instability と鎖間相互作用…電荷移動錯体モデル系への応用」

    多田朋史, 青木百合子, 今村詮

    日本化学会中国四国・同九州支部合同大会 

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    Event date: 1995.10

    Language:Japanese  

    Venue:愛媛県松山市   Country:Japan  

  • 「解析的ヒュッケル解を基底としたPeierls instability と鎖間相互作用…電荷移動錯体モデル系への応用」

    多田朋史, 青木百合子, 今村詮

    日本化学会中国四国・同九州支部合同大会 

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    Event date: 1995.10

    Language:Japanese  

    Venue:愛媛県松山市   Country:Japan  

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MISC

  • 27pPSA-43 第一原理計算によるNi/YSZ界面構造に依存した化学/物理的な特性解析(領域9ポスターセッション,領域9(表面・界面,結晶成長))

    竹本 整司, 多田 朋史

    日本物理学会講演概要集   2013.8

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  • 26pJB-12 開放系並列化動的モンテカルロ計算による燃料電池の界面股計(表面界面構造,領域9(表面・界面,結晶成長))

    多田 朋史, 渡辺 尚貴

    日本物理学会講演概要集   2013.8

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  • 27pPSA-39 LaCoO_3及びLa_<0.5>Ca_<0.5>CoO_3表面におけるスピン状態の第一原理計算(領域9ポスターセッション,領域9(表面・界面,結晶成長))

    中村 俊也, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2013.8

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  • Nanoscale and multiscale simulations on ion motion and chemical reactions in SOFC

    Tomofumi Tada, Satoshi Watanabe

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY   2012.8

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  • 22aHA-10 固体酸化物形燃料電池の燃料極局所反応場における酸素拡散に関する動的モンテカルロ計算(22aHA 表面界面電子物性,領域9(表面・界面,結晶成長))

    多田 朋史, 鈴木 駿平, 渡邉 聡

    日本物理学会講演概要集   2011.8

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  • Effects of resonant scattering by probe contacts on nanoscale four-probe resistance measurements

    Asako Terasawa, Keiji Tobimatsu, Tomofumi Tada, Takahiro Yamamoto, Satoshi Watanabe

    NEW JOURNAL OF PHYSICS   2010.8

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    DOI: 10.1088/1367-2630/12/8/083017

  • 26aWS-5 化学反応-エネルギー変換における素電圧の第一原理計算(26aWS 表面界面電子物性,領域9(表面・界面,結晶成長))

    多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2010.8

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  • 23aGL-7 量子波束散乱法による分子スピンフリップ非弾性電流計算(23aGL ナノチューブ・ナノワイヤ,領域9(表面・界面,結晶成長))

    多田 朋史, 山本 貴博, 笹岡 健二, 渡邉 聡

    日本物理学会講演概要集   2010.3

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  • Chemically Softened Boundary of Metal/Vacuum/Solid-Electrolyte from First Principles

    Tomofumi Tada, Satoshi Watanabe

    JOURNAL OF PHYSICAL CHEMISTRY C   2009.10

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    Language:English  

    DOI: 10.1021/jp905296q

  • 固体電解質中の電子伝導経路に関する第一原理計算:原子スイッチ動作機構の理解に向けて

    渡邉聡, 谷廷坤, 王中長, 多田朋史

    日本金属学会誌   2009.8

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    Language:Japanese  

    DOI: 10.2320/jinstmet.73.577

  • 25aYG-6 ナノチューブ、ナノワイヤの多端子伝導に表れる量子干渉効果の研究(表面界面電子物性,領域9,表面・界面,結晶成長)

    寺澤 麻子, 飛松 啓司, 多田 朋史, 山本 貴博, 渡邉 聡

    日本物理学会講演概要集   2009.8

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  • 26pPSB-44 硫化銀原子スイッチの伝導特性およびナノフィラメント生成過程に関する第一原理計算(領域9ポスターセッション,領域9,表面・界面,結晶成長)

    高木 勇児, 王 中長, 谷 廷坤, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2009.8

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  • 26pPSB-45 電極間分子架橋系の電流特性における溶媒効果に関する理論的研究V(領域9ポスターセッション,領域9,表面・界面,結晶成長)

    俵 有央, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2009.8

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  • 26pPSB-51 単一分子架橋系におけるスピンフリップ非弾性電流シミュレーション(領域9ポスターセッション,領域9,表面・界面,結晶成長)

    多田 朋史, 山本 貴博, 笹岡 健二, 渡邉 聡

    日本物理学会講演概要集   2009.8

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  • 26pPSB-52 非平衡開放系分子動力学シミュレーションによる単一分子架橋系のダイナミクスと伝導特性の解析(領域9ポスターセッション,領域9,表面・界面,結晶成長)

    稲塚 大氣, 俵 有央, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2009.8

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  • 26pPSB-57 多端子電気伝導シミュレータの開発とカーボンナノチューブの4端子抵抗計算(領域9ポスターセッション,領域9,表面・界面,結晶成長)

    飛松 啓司, 寺澤 麻子, 山本 貴博, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2009.8

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  • Electrostatic and dynamical effects of an aqueous solution on the zero-bias conductance of a single molecule: A first-principles study

    Arihiro Tawara, Tomofumi Tada, Satoshi Watanabe

    PHYSICAL REVIEW B   2009.8

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    Language:English  

    DOI: 10.1103/PhysRevB.80.073409

  • Comparative Study of Charged and Neutral Oxygen Vacancies in Cubic Zirconia from First Principles

    Shusuke Kasamatsu, Tomofumi Tada, Satoshi Watanabe

    APPLIED PHYSICS EXPRESS   2009.6

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    DOI: 10.1143/APEX.2.061402

  • Theoretical study of four-probe resistance in nanoscale measurements: Monatomic carbon chains and (5,5)-carbon nanotubes

    Asako Terasawa, Tomofumi Tada, Satoshi Watanabe

    PHYSICAL REVIEW B   2009.5

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    DOI: 10.1103/PhysRevB.79.195436

  • 29pPSB-36 固体酸化物形燃料電池の燃料極三相界面構造に関する第一原理計算(29pPSB 領域9ポスターセッション,領域9(表面・界面,結晶成長))

    多田 朋史, 笠松 秀輔, 渡邉 聡

    日本物理学会講演概要集   2009.3

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  • 29pPSB-17 密度汎関数強束縛法を用いた4端子測定のシミュレーションIII(29pPSB 領域9ポスターセッション,領域9(表面・界面,結晶成長))

    寺澤 麻子, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2009.3

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  • Hyperfine switching triggered by resonant tunneling for the detection of a single nuclear spin qubit

    Tomofumi Tada

    PHYSICS LETTERS A   2008.10

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    DOI: 10.1016/j.physleta.2008.09.020

  • Excess-silver-induced bridge formation in a silver sulfide atomic switch

    Zhongchang Wang, Tingkun Gu, Tomofumi Tada, Satoshi Watanabe

    APPLIED PHYSICS LETTERS   2008.10

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    DOI: 10.1063/1.2963197

  • 22pPSA-37 密度汎関数強束縛法を用いた4端子測定のシミュレーションII(22pPSA 領域9ポスターセッション,領域9(表面・界面,結晶成長))

    寺澤 麻子, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2008.8

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  • 22pPSA-19 固体酸化物中のイオン伝導における表面/界面効果の第一原理シミュレーション(22pPSA 領域9ポスターセッション,領域9(表面・界面,結晶成長))

    笠松 秀輔, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2008.8

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  • 22pPSA-28 電極間分子架橋系の電流特性における溶媒効果に関する理論的研究IV(22pPSA 領域9ポスターセッション,領域9(表面・界面,結晶成長))

    俵 有央, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2008.8

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  • Orbital views of the electron transport in molecular devices

    Kazunari Yoshizawa, Tomofumi Tada, Aleksandar Staykov

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   2008.7

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    DOI: 10.1021/ja800638t

  • 26pRJ-4 電極間分子架橋系の電流特性における溶媒効果に関する理論的研究III(ナノチューブ・ナノワイヤ,領域9,表面・界面,結晶成長)

    俵 有央, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2008.2

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  • 23aTD-3 ケルビン力顕微鏡の探針に働く力の第一原理計算(表面ナノ構造量子物性,微粒子クラスタ,領域9,表面・界面,結晶成長)

    柴田 紗知子, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2008.2

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  • 25pTD-9 密度汎関数強束縛法を用いた四端子測定のシミュレーション(表面界面電子物性,領域9,表面・界面,結晶成長)

    寺澤 麻子, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2008.2

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  • 26pRJ-1 非平衡グリーン関数法による単一分子接合系の超微細相互作用とNMR特性の検討(ナノチューブ・ナノワイヤ,領域9,表面・界面,結晶成長)

    多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2008.2

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  • Migration of Ag in low-temperature Ag(2)S from first principles

    Zhongchang Wang, Tingkun Gu, Takuya Kadohira, Tomofumi Tada, Satoshi Watanabe

    JOURNAL OF CHEMICAL PHYSICS   2008.1

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    DOI: 10.1063/1.2814245

  • Nonequilibrium quantum transport properties of a silver atomic switch

    Zhongchang Wang, Takuya Kadohira, Tomofumi Tada, Satoshi Watanabe

    NANO LETTERS   2007.9

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    DOI: 10.1021/nl0711054

  • 24aXK-4 電極間分子架橋系の電流特性における溶媒効果に関する理論的研究II(ナノチューブ・ナノワイヤ,表面ナノ構造量子物性,領域9,表面・界面,結晶成長)

    俵 有央, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2007.8

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  • 22pPSA-12 ナノスケール間隔の電極に働く力のバイアス電圧依存性に関する第一原理計算(領域9ポスターセッション,領域9,表面・界面,結晶成長)

    柴田 紗知子, 中村 泰弘, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2007.8

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  • 22pPSB-17 密度汎関数強束縛法を用いた多端子伝導シミュレータの開発(領域9ポスターセッション,領域9,表面・界面,結晶成長)

    寺澤 麻子, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2007.8

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  • 24aXB-3 イオン伝導体を用いた原子スイッチの界面構造・電子状態に関する第一原理計算(表面界面電子物性,領域9,表面・界面,結晶成長)

    多田 朋史, 王 中長, 谷 廷坤, 渡邉 聡

    日本物理学会講演概要集   2007.8

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  • 20pWH-5 第一原理グリーン関数法による単一分子接合のSTM-NMRシミュレーション(ナノチューブ・ナノワイヤ,領域9,表面・界面,結晶成長)

    多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2007.2

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  • 20aPS-60 電極間分子架橋系の電流特性における溶媒効果に関する理論的研究(ポスターセッション,領域9,表面・界面,結晶成長)

    俵 有央, 松山 登志也, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2007.2

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  • 20aXA-2 ぺロブスカイト型強誘電体のドメイン構造に関する第一原理計算(誘電体,領域10,誘導体,格子欠陥,X線・粒子線,フォノン物性)

    辻井 貢司, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2007.2

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  • Effects of energetic stability in transport measurements of single benzene-dithiolate by the STM break junction technique

    Satoru Tanibayashi, Tomofumi Tada, Satoshi Watanabe, Hideo Sekino

    CHEMICAL PHYSICS LETTERS   2006.9

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    DOI: 10.1016/j.cplett.2006.06.074

  • 25pPSB-12 第一原理グリーン関数法による単一分子接合のNMR化学シフト計算(25pPSB 領域9ポスターセッション,領域9(表面・界面,結晶成長))

    多田 朋史, 渡邊 聡

    日本物理学会講演概要集   2006.8

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  • 30aPS-7 ジェリウム電極に働く力の電極間距離およびバイアス電圧依存性の第一原理計算による解析II(30aPS 領域9ポスターセッション(表面,界面,結晶成長),領域9(表面・界面,結晶成長))

    中村 泰弘, 門平 卓也, 多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2006.3

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  • A theoretical measurement of the quantum transport through an optical molecular switch

    M Kondo, T Tada, K Yoshizawa

    CHEMICAL PHYSICS LETTERS   2005.8

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    DOI: 10.1016/j.cplett.2005.05.126

  • 20aYE-12 グリーン関数法を用いた分子ナノワイヤの第一原理計算(表面ナノ構造量子物性,ナノチューブ・ナノワイヤ,領域9(表面・界面,結晶成長))

    多田 朋史, 渡邉 聡

    日本物理学会講演概要集   2005.8

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  • 24aPS-165 2つの金電極間のベンゼンジチオレートの安定構造と電気伝導の理論計算(表面・界面, 結晶成長,領域9(表面・界面, 結晶成長))

    谷林 慧, 多田 朋史, 渡邉 聡, 吉澤 一成

    日本物理学会講演概要集   2005.3

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  • Oscillation of conductance in molecular junctions of carbon ladder compounds

    T Tada, D Nozaki, M Kondo, S Hamayama, K Yoshizawa

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   2004.11

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    DOI: 10.1021/ja031736+

  • Highly versatile organostibine mediators for living radical polymerization

    S Yamago, B Ray, K Iida, J Yoshida, T Tada, K Yoshizawa, Y Kwak, A Goto, T Fukuda

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   2004.11

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    DOI: 10.1021/ja044787v

  • Wire-length dependence of the conductance of oligo(p-phenylene) dithiolate wires: A consideration from molecular orbitals

    M Kondo, T Tada, K Yoshizawa

    JOURNAL OF PHYSICAL CHEMISTRY A   2004.10

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    DOI: 10.1021/jp038018u

  • Green's function formalism coupled with Gaussian broadening of discrete states for quantum transport: Application to atomic and molecular wires

    T Tada, M Kondo, K Yoshizawa

    JOURNAL OF CHEMICAL PHYSICS   2004.10

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    DOI: 10.1063/1.1799991

  • An analytical molecular orbital approach in tetrathiafulvalene tetracyanoquinodimethane (TTF-TCNQ)

    T Tada, Y Aoki, A Imamura

    MOLECULAR PHYSICS   2004.9

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    DOI: 10.1080/00268970410001728889

  • Reverse exponential decay of electrical transmission in nanosized graphite sheets

    T Tada, K Yoshizawa

    JOURNAL OF PHYSICAL CHEMISTRY B   2004.6

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    DOI: 10.1021/jp0310908

  • Molecular orbital interactions in the nanostar dendrimer

    T Tada, D Nozaki, M Kondo, K Yoshizawa

    JOURNAL OF PHYSICAL CHEMISTRY B   2003.12

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    DOI: 10.1021/jp0309724

  • Theoretical measurements of conductance in an (AT)(12) DNA molecule

    T Tada, M Kondo, K Yoshizawa

    CHEMPHYSCHEM   2003.11

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    DOI: 10.1002/cphc.200300811

  • 20aPS-41 Au(111)-チオール系有機分子クラスターの理論計算 (2)

    谷林 慧, 多田 朋史, 渡邉 聡, 吉澤 一成

    日本物理学会講演概要集   2003.8

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  • Quantum transport effects in nanosized graphite sheets

    T Tada, K Yoshizawa

    CHEMPHYSCHEM   2002.12

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    DOI: 10.1002/cphc.200290006

  • Poly(para-phenylene) with the end structure of (formula presented) provides nearly zero band gaps in long chains with (formula presented)

    Yuriko Aoki, Tomofumi Tada, Yuuichi Orimoto

    Physical Review B - Condensed Matter and Materials Physics   2002.1

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    Poly(para-phenylene) with the end structure of (formula presented) provides nearly zero band gaps in long chains with (formula presented)
    It was demonstrated from the molecular orbital theory that (formula presented) in which at least one H atom on the end of poly(para-phenylene) (PPP) is replaced by (formula presented) group of the chain, provides nearly zero band gaps in the long chains with (formula presented) This behavior was explained by the band overlap leading to metallic characteristics from the perspective of the intermolecular interaction between ethylene units in the oligomer. © 2002 The American Physical Society.

    DOI: 10.1103/PhysRevB.66.193104

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Works

  • 低次元グラファイトナノ微粒子の電子状態に関する理論研究

    2003

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  • 高分子重合反応に関する理論的研究

    2002

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  • 金表面上のフェニルチオレート分子の吸着構造の理論計算

    2002

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Industrial property rights

Patent   Number of applications: 2   Number of registrations: 0
Utility model   Number of applications: 0   Number of registrations: 0
Design   Number of applications: 0   Number of registrations: 0
Trademark   Number of applications: 0   Number of registrations: 0

Professional Memberships

  • 分子科学会

  • 応用物理学会

  • 日本表面科学会

  • 日本固体イオニクス学会

  • 日本化学会

  • 日本物理学会

  • The Chemical Society of Japan

  • 理論化学会

  • The Chemical Society of Japan

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  • 日本表面科学会

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  • 日本物理学会

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  • 日本固体イオニクス学会

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  • 日本化学会

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  • 応用物理学会

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  • 分子科学会

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Committee Memberships

  • STAM MI Forum   Subject Editor  

    2018.5 - Present   

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    Committee type:Academic society

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Academic Activities

  • Screening of academic papers

    Role(s): Peer review

    2023

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:5

  • Screening of academic papers

    Role(s): Peer review

    2022

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:10

  • STAM-M (Science and Technology of Advanced Materials: Methods) International contribution

    2021.4 - Present

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    Type:Academic society, research group, etc. 

  • Screening of academic papers

    Role(s): Peer review

    2021

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:15

  • Screening of academic papers

    Role(s): Peer review

    2020

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:8

  • Screening of academic papers

    Role(s): Peer review

    2019

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:10

  • STAM (Science and Technology of Advanced Materials) International contribution

    2018.4 - Present

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    Type:Academic society, research group, etc. 

  • STAM (Science and Technology of Advanced Materials) International contribution

    Role(s): Review, evaluation

    2018.4

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    Type:Peer review 

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  • Screening of academic papers

    Role(s): Peer review

    2018

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:13

  • Other International contribution

    The 10th International Conference on the Science and Technology for Advance Ceramics (STAC-10)  ( Yokohama Japan Japan ) 2017.8

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    Type:Competition, symposium, etc. 

  • Screening of academic papers

    Role(s): Peer review

    2017

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:12

  • Screening of academic papers

    Role(s): Peer review

    2016

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:11

  • Screening of academic papers

    Role(s): Peer review

    2015

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:11

  • Other International contribution

    The 8th International Conference on the Science and Technology for Advance Ceramics (STAC-8)  ( Yokohama Japan Japan ) 2014.6

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    Type:Competition, symposium, etc. 

  • Screening of academic papers

    Role(s): Peer review

    2014

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:11

  • Other International contribution

    The 7th International Conference on the Science and Technology for Advance Ceramics (STAC-7)  ( Yokohama Japan Japan ) 2013.6

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    Type:Competition, symposium, etc. 

  • Screening of academic papers

    Role(s): Peer review

    2013

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:12

  • Screening of academic papers

    Role(s): Peer review

    2012

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:7

  • 日本物理学会

    2011.1 - 2013.1

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    Type:Academic society, research group, etc. 

  • Screening of academic papers

    Role(s): Peer review

    2011

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:10

  • その他

    日本物理学会領域9(表面界面・結晶成長)  2010.5 - 2011.4

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    Type:Competition, symposium, etc. 

  • その他

    日本化学会:新研究領域「ナノスケール分子デバイス」  2010.1 - 2015.1

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Research Projects

  • デバイスインバースデザインのための表界面稼働状態計測解析法の確立

    2022.10 - 2028.3

    九州大学 

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    Authorship:Principal investigator 

    本研究はデバイス性能を決定づける異種材料間の表界面構造を時系列データである表界面稼働状態として決定し、表界面稼働状態とデバイス性能とを情報科学的に結びつけ、性能向上に直結する表界面構造と材料をインバースデザインする研究です。既開発の大規模非平衡開放系動的モンテカルロ法に加え、直流交流XPS連動計測とマルチスケール逆推定法を開発し、相互に連携させることで燃料電池出力を向上させる電極材料を創出します。

  • デバイスインバースデザインのための表界面稼働状態計測解析法の確立

    2022 - 2028

    戦略的創造研究推進事業 (文部科学省)

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    Authorship:Principal investigator  Grant type:Contract research

  • 量子コンピュータとトンネル電流計測による高速分子識別技術の研究開発

    2021.4 - 2024.3

    九州大学 

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    Authorship:Principal investigator 

    本研究は分子に流れる多様なトンネル電流を量子コンピュータで高速分離することで分子識別時間を飛躍的に加速しうる新手法を確立するための基盤研究である。

  • Quantum computing for robust molecular identification by quantum tunneling

    Grant number:21H01742  2021 - 2023

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (B)

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    Authorship:Principal investigator  Grant type:Scientific research funding

    CiNii Research

  • 第一原理計算からの気液固複合相ヘテロ界面の実在系非平衡シミュレーション

    2019.8 - 2021.3

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    Authorship:Principal investigator 

  • 固体電解質中の粒界イオン伝導に関する原子レベルでの構造・機構解析

    2019.6 - 2022.3

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    Authorship:Coinvestigator(s) 

  • 固体電解質中の粒界イオン伝導に関する原子レベルでの構造・機構解析

    2019 - 2022

    日本学術振興会  科学研究費助成事業  基盤研究(B)

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    Authorship:Coinvestigator(s)  Grant type:Scientific research funding

  • 第一原理計算からの気液固複合相ヘテロ界面の実在系非平衡シミュレーション

    2019 - 2020

    日本学術振興会  科学研究費助成事業  挑戦的研究(萌芽)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 電子化物のコンセプトと応用の新展開

    2017.7 - 2022.3

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    Authorship:Coinvestigator(s) 

  • 電子化物のコンセプトと応用の新展開

    2017 - 2022

    日本学術振興会  科学研究費助成事業  基盤研究(S)

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    Authorship:Coinvestigator(s)  Grant type:Scientific research funding

  • 数理構造の抽出と保存を中心とした次世代エレクトロニクス材料設計基盤の創出

    2016 - 2018

    日本学術振興会  科学研究費助成事業  基盤研究(B)

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    Authorship:Coinvestigator(s)  Grant type:Scientific research funding

  • イオン伝導性配位高分子を電解質に用いた燃料電池の研究開発

    2015 - 2019

    戦略的創造研究推進事業 (文部科学省)

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    Authorship:Coinvestigator(s)  Grant type:Contract research

  • 局在分子スピン操作のための外場制御型パイ造形の理論的設計

    2014.10 - 2019.3

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    Authorship:Principal investigator 

  • 局在分子スピン操作のための外場制御型パイ造形の理論的設計

    2014 - 2018

    日本学術振興会・文部科学省  科学研究費助成事業  新学術領域研究

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 固体酸化物形燃料電池電極の材料・構造革新のためのマルチスケール連成解析基盤

    2011 - 2016

    戦略的創造研究推進事業 (文部科学省)

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    Authorship:Coinvestigator(s)  Grant type:Contract research

  • 非平衡第一原理計算を基盤とした電流密度計算による燃料電池メゾスケールモデリング

    2010.6 - 2012.3

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    Authorship:Principal investigator 

  • 非平衡第一原理計算を基盤とした電流密度計算による燃料電池メゾスケールモデリング

    2010 - 2012

    科学研究費助成事業  若手研究(A,B)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 配列ナノ空間物質の非平衡電子・熱物性理論とデバイスモデリング

    2010 - 2011

    科学研究費助成事業  特定領域研究

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    Authorship:Coinvestigator(s)  Grant type:Scientific research funding

  • 走査プローブ顕微鏡によるナノスケール局所電気特性計測に関する理論解析

    2008 - 2010

    日本学術振興会  科学研究費助成事業  基盤研究(B)

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    Authorship:Coinvestigator(s)  Grant type:Scientific research funding

  • 室温溶液中ナノリンク分子の電気伝導特性の第一原理計算

    2008 - 2009

    科学研究費助成事業  特定領域研究

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    Authorship:Coinvestigator(s)  Grant type:Scientific research funding

  • 第一原理計算を基盤とした非平衡電子状態計算による燃料酸化反応の局所反応場解析

    2007.8 - 2009.3

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    Authorship:Principal investigator 

  • 第一原理計算を基盤とした非平衡電子状態計算による燃料酸化反応の局所反応場解析

    2007 - 2008

    科学研究費助成事業  特定領域研究

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 化学反応活性化型分子デバイスの設計を目的とした第一原理計算プログラムの開発

    2005.8 - 2007.3

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    Authorship:Principal investigator 

  • 化学反応活性化型分子デバイスの設計を目的とした第一原理計算プログラムの開発

    2005 - 2006

    科学研究費助成事業  若手研究(A,B)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 固体電解質中の粒界イオン伝導に関する原子レベルでの構造・機構解析

    Grant number:19H02801 

    松本 広重, 松田 潤子, 多田 朋史, ステイコフ アレキサンダー, Klotz Dino, Ghuman Kulbir

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    Grant type:Scientific research funding

    固体酸化物燃料電池や水蒸気電解は、効率の高い『化学エネルギー⇔電気エネルギー』変換デバイスであり、再生可能エネルギーを軸としたエネルギーシステムの実現に欠かせない。本研究は、電気化学エネルギー変換デバイスの最も重要な構成要素でありながら、その性質がよく分かっていないイオン伝導性固体の「結晶粒界」に焦点を当て、多結晶性イオン伝導体における粒界構造(原子配列モデル)の構築、および、粒界の原子レベルでの粒界の特徴付けとイオン伝導機構の解明を試み、粒内のイオン伝導機構に関するこれまでの知見と統合することで、多結晶体内のイオン伝導現象について理解する。

    CiNii Research

  • 第一原理計算からの気液固複合相ヘテロ界面の実在系非平衡シミュレーション

    Grant number:19K22044 

    多田 朋史, 洗平 昌晃

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    デバイス性能を議論する際、バルク材料と他相とのヘテロ接合界面の微視的情報の把握が重要であるが、これは大変困難な課題である。それは、原子、分子、イオンが各相に流れ込むことによる不定比組成状態の出現と、反応・拡散速度の違いによる非平衡性のため、ヘテロ界面の実態を微視的に決定することが極めて困難なためである。よって、本研究は第一原理計算を利用した網羅的素過程探索と、気液固複合相の非平衡状態を記述できる長時間ダイナミクス手法とを融合することで気液固複合相ヘテロ界面の実在系非平衡シミュレーションを達成し、新しい計算技術の潮流を生み出すことを目的としたものである。

    CiNii Research

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Educational Activities

  • In graduate school education, I belong to Department of Applied Quantum Physics and Nuclear Engineering and conduct classes for electronic states calculations and quantum computing. In my master and undergraduate thesis research, I am working on device designing using large-scale simulation from the atomic and molecular scale of solid-state electrochemical devices.

Class subject

  • 物性数値計算理論

    2024.6 - 2024.8   Summer quarter

  • 応用物理学発表演習 A

    2024.4 - 2025.3   Full year

  • 応用物理学研究計画演習 A

    2024.4 - 2025.3   Full year

  • 応用物理学実験 A

    2024.4 - 2025.3   Full year

  • 量子計算基礎

    2024.4 - 2024.9   First semester

  • 量子コンピューティング論

    2024.4 - 2024.6   Spring quarter

  • 物性数値計算理論

    2023.6 - 2023.8   Summer quarter

  • 応用物理学研究計画演習 A

    2023.4 - 2024.3   Full year

  • 応用物理学発表演習 A

    2023.4 - 2024.3   Full year

  • 応用物理学実験 A

    2023.4 - 2024.3   Full year

  • 量子コンピューティング論

    2023.4 - 2023.6   Spring quarter

  • 物性数値計算理論

    2022.6 - 2022.8   Summer quarter

  • 応用量子物理学入門

    2022.4 - 2022.9   First semester

  • 量子コンピューティング論

    2022.4 - 2022.6   Spring quarter

  • 未来社会と新エネルギー

    2020.10 - 2021.3   Second semester

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Visiting, concurrent, or part-time lecturers at other universities, institutions, etc.

  • 2024  東京工業大学・元素戦略MDX研究センター  Classification:Part-time faculty  Domestic/International Classification:Japan 

  • 2020  東京工業大学・元素戦略MDX研究センター  Classification:Part-time faculty  Domestic/International Classification:Japan