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

Quasielastic neutron scattering probing H⁻ dynamics in H⁻ conductors LaH_3−2xO_x Reviewed

107 ( 18 )   184114   2023.5

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

126   16815 - 16824   2022.9

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

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   012612-1 - 012612-9   2022.7

Characteristic mechanism for fast H^- conduction in LaH_2.5O_0.25 Reviewed International journal

Albert Iskandarov, Tomofumi Tada, Soshi Iimura, Hideo Hosono

Acta Materialia   230   117825   2022.3

Room-Temperature Fast H^– Conduction in Oxygen-Substituted Lanthanum Hydride

144 ( 4 )   1523 - 1527   2022.2

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

144   1523 - 1527   2022.1

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

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

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

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

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

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

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

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

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

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

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

2021.3

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

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

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

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

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

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

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

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

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

124 ( 17 )   9261 - 9268   2020.6

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

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

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

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

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

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

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

10   2284   2019.5

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

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

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

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

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

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

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

"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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Quantum Chemistry –Molecules for Innovations–

（ Role： Edit）

2012.6 

Quantum transport and quantum information processing in single molecular junctions

Tomofumi Tada（ Role： Sole author）

InTech  2012.6 

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 

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 

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 

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 

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 

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 

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 

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 

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

T. Tada

2019.10 

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

T. Tada

Nature Conference 

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 

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 

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 

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

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

T. Tada

International Conference on Coordination Chemistry 2018 (ICCC2018) 

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 

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

T. Tada

233rd ECS 

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

T. Tada

AEMC2018 

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 

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 

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 

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 

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 

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 

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 

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

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

STAC10 

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

T. Tada

SOFC-XV 

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 

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) 

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 

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

T. Tada

ICSPM24 

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 

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

T. Tada

OCUIC2016 

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 

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

T. Tada and K. Yoshizawa

Fujihara Seminar-70 

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

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

T. Tada, Inoshita, H. Hosono

Pacifichem2015 

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

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 

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

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

STAC9 

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

T. Tada

CT-NanoSim2015 

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 

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

T. Tada

SOFC XIV 

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

(S. Takemoto) and T. Tada

SOFC XIV 

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

T. Tada

Tokyo Institute of Technology and Uppsala University Joint Workshop 

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 

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 

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 

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 

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 

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 

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 

「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 

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 

「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 

「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 

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 

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

T. Tada and N. Watanabe

SOFC XIII 

「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 

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) 

「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 

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 

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) 

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) 

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 

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 

「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 

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 

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) 

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 

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 

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) 

「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 

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

T. Tada

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 

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 

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 

「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 

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 

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 

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

T. Tada

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

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 - 

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 - 

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 - 

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 - 

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

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 

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 

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

「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 

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 

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 

「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 

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 

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 

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 

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 

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 

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

Shusuke Kasamatsu Tomofumi Tada Satoshi Watanabe

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

Satsohi Watanabe Tomofumi Tada Tingkun Gu

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

T. Tada and S. Watanabe

Psi K conference 2010 

「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 

「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 

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 

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 

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 

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 

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 

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 

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) 

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 

「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 

「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 

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) 

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

Gu Tingkun Tada Tomofumi and Satoshi Watanabe

ASIAN12 

「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 

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 

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

Asako Terasawa Keiji Tobimatsu Tomofumi Tada and Satoshi Watanabe

2009 APS March Meeting 

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 

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 

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 

「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 

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 

Simulation of four-probe resistance measurements in nanoscale International conference

Asako Teresawa Tomofumi Tada Satoshi Watanabe

ICSPM16 Conference 

「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 

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 

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 

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 

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 

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 - 

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 - 

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 

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 

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 

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 

「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 

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 

First Principles Simulation on Ta2O5 Resistive Switch. International conference

Gu Tingkun Wang Zhong Chang Tada Tomofumi and Satoshi Watanabe

2008 International Materials Research Conference 

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" 

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 

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 

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 

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

「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 

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 

「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 

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 

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 

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

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

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 

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 

「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 

「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 

「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 

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 

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 

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

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) 

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 

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 

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 

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 

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 

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 

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

「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 

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

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) 

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) 

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 

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

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 

「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 

「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 

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

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 

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

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) 

「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 

「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 

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

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

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

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

「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 

「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 

「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 

「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 

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) 

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) 

「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 

「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 

「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 

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 

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 

「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 

「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 

「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 

「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 

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 

「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 

「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 

「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 

「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 

「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 

「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 

「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 

「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 

「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 

「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 

「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 

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

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

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

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

Tomofumi Tada, Satoshi Watanabe

JOURNAL OF PHYSICAL CHEMISTRY C   2009.10

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

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

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

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

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

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

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

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

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

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

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

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

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

Tomofumi Tada

PHYSICS LETTERS A   2008.10

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

Zhongchang Wang, Tingkun Gu, Tomofumi Tada, Satoshi Watanabe

APPLIED PHYSICS LETTERS   2008.10

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

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

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

Orbital views of the electron transport in molecular devices

Kazunari Yoshizawa, Tomofumi Tada, Aleksandar Staykov

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   2008.7

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

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

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

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

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

Nonequilibrium quantum transport properties of a silver atomic switch

Zhongchang Wang, Takuya Kadohira, Tomofumi Tada, Satoshi Watanabe

NANO LETTERS   2007.9

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

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

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

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

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

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

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

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

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

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

A theoretical measurement of the quantum transport through an optical molecular switch

M Kondo, T Tada, K Yoshizawa

CHEMICAL PHYSICS LETTERS   2005.8

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

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

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

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

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

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

An analytical molecular orbital approach in tetrathiafulvalene tetracyanoquinodimethane (TTF-TCNQ)

T Tada, Y Aoki, A Imamura

MOLECULAR PHYSICS   2004.9

Reverse exponential decay of electrical transmission in nanosized graphite sheets

T Tada, K Yoshizawa

JOURNAL OF PHYSICAL CHEMISTRY B   2004.6

Molecular orbital interactions in the nanostar dendrimer

T Tada, D Nozaki, M Kondo, K Yoshizawa

JOURNAL OF PHYSICAL CHEMISTRY B   2003.12

Theoretical measurements of conductance in an (AT)(12) DNA molecule

T Tada, M Kondo, K Yoshizawa

CHEMPHYSCHEM   2003.11

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

Quantum transport effects in nanosized graphite sheets

T Tada, K Yoshizawa

CHEMPHYSCHEM   2002.12

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