九州大学 研究者情報
論文一覧
多田 朋史(ただ ともふみ) データ更新日:2021.06.16

教授 /  エネルギー研究教育機構


原著論文
1. Atsushi Yashiro, Yuya Tanaka, Tomofumi Tada, Shintaro Fujii, Tomoaki Nishino, Munetaka Akita, Organometallic Molecular Wires with Thioacetylene Backbones, trans-{RS-(C≡C)n}2Ru(phosphine)4: High Conductance Through Non-Aromatic Bridging Linkers, Chemistry - A European Journal, https://doi.org/10.1002/chem.202100828, 2021.04.
2. Kun Li, Junjie Wang, Vladislav A. Blatov, Yutong Gong, Naoto Umezawa, Tomofumi Tada, Hideo Hosono, Artem R. Oganov, Crystal and Electronic Structure Engineering of Tin Monoxide by External Pressure, Journal of Advanced Ceramics, 10.21203/rs.3.rs-128647/v1, 2021.04.
3. Shingo Urata, Nobuhiro Nakamura, Tomofumi Tada, Hideo Hosono, Molecular dynamics study on the co‐doping effect of Al2O3 and fluorine to reduce Rayleigh scattering of silica glass, J. Am. Ceram. Soc., https://doi.org/10.1111/jace.17774, 2021.03.
4. Keiga Fukui, Soshi Iimura, Junjie Wang, Tomofumi Tada, Takashi Honda, Kazutaka Ikeda, Toshiya Otomo, Hideo Hosono, Stabilization Factor of Anion-Excess Fluorite Phase for Fast Anion Conduction, Chem. Mat., https://doi.org/10.1021/acs.chemmater.1c00064, 33, 5, 1867-1874, 2021.02.
5. Shu Kanno and Tomofumi Tada, Many-body calculations for periodic materials via restricted Boltzmann machine-based VQE, Quantum Sci. Technol., 6, 025015, 2021.02.
6. Yuya Tanaka, Yuya Kato, Kaho Sugimoto, Reo Kawano, Tomofumi Tada, Shintaro Fujii, Manabu Kiguchi, Munetaka Akita, Single-molecule junctions of multinuclear organometallic wires: long-range carrier transport brought about by metal–metal interaction, Chem. Sci., https://doi.org/10.1039/D0SC06613C, 12, 4338-4344, 2021.02.
7. Shingo Urata, Nobuhiro Nakamura, Kento Aiba, Tomofumi Tada, Hideo Hosono, How fluorine minimizes density fluctuations of silica glass: Molecular dynamics study with machine-learning assisted force-matching potential, Materials & Design, https://doi.org/10.1016/j.matdes.2020.109210, 1, 109210, 2021.01.
8. Yuya Tanaka, Kohei Ohmura, Shintaro Fujii, Tomofumi Tada, Manabu Kiguchi, Munetaka Akita, Single-Molecule Junction of a Cationic Rh(III) Polyyne Molecular Wire, Inorg. Chem., 10.1021/acs.inorgchem.0c01609, 59, 18, 13254-13261, 2020.08.
9. Nanxi Miao, Junjie Wang, Yutong Gong, Jiazhen Wu, Haiyang Niu, Shiyao Wang, Kun Li, Artem R. Oganov, Tomofumi Tada, and Hideo Hosono, Computational Prediction of Boron-Based MAX Phases and Mxene Derivatives, Chem. Mater., 10.1021/acs.chemmater.0c02139?ref=pdf, 32, 6947-6957, 2020.07.
10. Shintaro Fujii, Madoka Iwane, Shunsuke Furukawa, Tomofumi Tada, Tomoaki Nishino, Masaichi Saito, and Manabu Kiguchi, Hybrid Molecular Junctions Using Au−S and Au−π Bindings, J. Phys. Chem. C, https://doi.org/10.1021/acs.jpcc.9b11725, 124, 17, 9261-9268, 2020.06.
11. Tian-Nan Ye,Sang-Won Park,Yangfan Lu,Jiang Li,Masato Sasase,Masaaki Kitano,Tomofumi Tada,Hideo Hosono, Vacancy-enabled N2 activation for ammonia synthesis on an Ni-loaded catalyst, Nature, https://doi.org/10.1038/s41586-020-2464-9, 583, 15, 391-395, 2020.07, アンモニアは水素キャリアとして重要な化学物質であり、その安価な合成方法が重要視されている。近年、温和な環境下でアンモニア合成が可能となる電子化物触媒(活性なアニオン電子が働く)が開発され注目を集めている。この電子化物を利用する場合、これまでRu金属の補助が必要とされてきたが、本論文ではLaNのN欠陥を利用することで電子化物触媒として働き、さらにRu金属の変わりに安価なNi金属でアンモニア合成が効率よく進行することを発見した。密度汎関数計算により微視的な観点からの反応メカニズムも明らかにされた。.
12. Takuya Nakao, Tomofumi Tada, Hideo Hosono, First-Principles and Microkinetic Study on the Mechanism for Ammonia Synthesis Using Ru-Loaded Hydride Catalyst, J. Phys.Chem. C, https://dx.doi.org/10.1021/acs.jpcc.9b10850, 124, 2070-2078, 2020.01, Ru担持の水素化物は温和な環境下でのアンモニア合成の効率的触媒として知られている。特に、Ca2NH等の水素化物においては、表面水素欠陥により生成する表面のアニオン電子がアンモニア合成を促進し、同水素欠陥の存在がRu上の水素被毒をも回避する効果を有していると考えられている。しかしながら、これらの水素化物触媒におけるアンモニア合成反応の律速段階の微視的理解はまだ不十分である。本論文では、第一原理計算とマイクロキネティック手法を結合することで、同触媒の反応の全体像を微視的観点から把握し、律速段階を明確に決定することに成功した。.
13. Tomoya Itakura, Hiroshi matsui, Tomofumi Tada, Susumu Kitagawa, Aude Demessence, and Datoshi Horike, The role of lattice vibration in the terahertz region for proton conduction in 2D metal-organic frameworks, Chem. Sci., 10.1039/c9sc05757a, 11, 1538-1541, 2020.01, 本研究では、2次元MOFのプロトン伝導率とテラヘルツ領域振動との相関性について分光法と第一原理計算を用いて調査し、テラヘルツ領域振動がプロトン伝導性を指標付ける有益な物性量の一つであることを明らかにした。 分光法からは、二次元層のテラヘルツ領域における集団運動が効率的なH +伝導に重要な役割を果たすことを明らかにし、 第一原理計算からは、集団運動が金属イオンに依存する価電子構造によって支配される、という明確な相関関係を導いた。.
14. Takuya Nakano, Tomofumi Tada, and Hideo Hosono, Transition Metal doped Ru Nanoparticles Loaded on Metal Hydrides for Efficient Ammonia Synthesis from First Principles, J. Phys.Chem. C, 10.1021/acs.jpcc.9b10544, 124, 1529-1534, 2020.01, Ruを担持した水素化物は低温でのアンモニア合成の効率的な触媒として機能することが知られており、
その高活性の起源は次の理由による(i)水素化物の表面水素空孔(VH)を介した水素化物からRuへの電子注入、(ii)Ruに吸着された水素の可逆的移動反応(H + e-↔H-)。これらの現象はRu /水素化物界面での表面VH形成が、アンモニア合成の重要な要素であることを意味している。
そこで本研究では、Ru /水素化物界面でのVH形成をさらに促進するために、Ruに遷移金属(TM)を混合させたナノクラスターを用い、
典型的な水素化物であるCa2NHにおけるVH形成と、水素移動反応について
第一原理計算で有効な遷移金属(TM)を調べた。その結果、
TMとしてFe、Co、Rh、Os、Ir、および8つの前期遷移金属、Sc、Ti、Y、Zr、Nb、La、Hf、およびTaは、VHを促進することが見出された。
また、Nb、Hf、Ta、Os、Irは、Ru-TMクラスターと水素化物界面でのH移動反応の反応障壁を減らすことが出来ることも判明した。
また、化学結合論等をもとにした、高活性の起源を化学的に明確化し、触媒設計における設計指針を明確に与えた。.
15. Keiga Fukui, Soshi Iimura, Tomofumi Tada, Satoru Fujitsu, Masato Sasase, Hiromu Tamasukuri, Takashi Honda, Kazutaka Ikeda, Toshiya Otomo, and Hideo Hosono, Characteristic fast H⁻ ion conduction in oxygen-substituded Ianthanum hydride, NATURE COMMUNICATIONS, https://doi.org/10.1038/s41467-019-10492-7, 10, 2578, 2019.06.
16. Junjie Wang, Tian-Nan Ye, Yutong Gong, Jiazhen Wu, Nanxi Miao, Tomofumi Tada, and Hideo Hosono, Discovery of hexagonal ternary phase Ti₂InB₂ and its evolution to layered boride TiB, NATURE COMMUNICATIONS, https://doi.org/10.1038/s41467-019-10297-8, 10, 2284, 2019.05.
17. Tian-Nan Ye, Yangfan Lu, Zewen Xiao, Jiang Li, Takuya Nakao, Hitoshi Abe, Yasuhiro Niwa, Masaaki Kitano, Tomofumi Tada, and Hideo Hosono, Palladium-bearing intermetallic electride as an efficient and stable catalyst for Suzuki cross-coupling reactions, NATURE COMMUNICATIONS, https://doi.org/10.1038/s41467-019-13679-0, 10, 5653, 2019.11.
18. Masaaki Kitano, Jun Kujirai, Kiya Ogasawara, Satoru Matsuishi, Tomofumi Tada, Hitoshi Abe, Yasuhiro Niwa, and Hideo Hosono, Low-Temperature Synthesis of Perovskite Oxynitride-Hydrides as Ammonia Synthesis Catalysts, J.Am. Chem. Soc., 10.1021/jacs.9b10726, 141, 20344-20353, 2019.11.
19. Fumitaka Ishiwari, Giulia Nascimbeni, Eric Sauter, Hiromu Tago, Yoshiaki Shoji, Shintaro Fujii, Manabu Kiguchi, Tomofumi Tada, Michael Zharnikov, Egbert Zojer, Takanori Fukushima, Triptycene Tripods for the Formation of Highly Uniform and Densely Packed Self-Assembled Monolayers with Controlled Molecular Orientation, J. Am. Chem. Soc., 10.1021/jacs.9b00950, 141, 5995-6005, 2019.03.
20. Tomofumi Tada, Fumitaka Ishiwari, Yoshiaki Shoji, and Takanori Fukushima, First-Principles Study of the Adsorption Behavior of Triptycene Molecular Tripods on Au(111): Site-Selectivity and Unambiguous Molecular Orientation, J. Phys. Chem. C, 10.1021/acs.jpcc.9b00869, 123, 4401-4406, 2019.02.
21. Masaichi Saito, Naoki Matsunaga, Jumpei Hamada, Shunsuke Furukawa, Tomofumi Tada, and Rolfe H. Herber, Anionic Ferrocene and its Unique Electronic State, Chem. Lett., https://doi.org/10.1246/cl.180880, 48, 163-165, 2019.01.
22. Tomoki Ogoshi, Shu Takashima, Natsumi Inada, Hitoshi Asakawa, Takeshi Fukuma, Yoshiaki Shoji, Takashi Kajitani, Takanori Fukushima, Tomofumi Tada, Tomonori Dotera, and Tada-aki Yamagishi, Ring Shape-Dependent Self-Sorting of Pillar[n]arenes Assembled on a Surface, Comms. Chem., https://doi.org/10.1038/s42004-018-0094-z, 1-92, 1-7, 2018.12.
23. Masashi Hattori, Taiyo Mori, Takahiro Arai, Yasunori Inoue, Masato Sasase, Tomofumi Tada, Masaaki Kitano, Toshiharu Yokoyama, Michikazu Hara, and Hideo Hosono, Enhanced Catalytic Ammonia Synthesis with Transformed BaO, ACS Catal., 10.1021/acscatal.8b02839, 8, 10977-10984, 2018.10.
24. Yuya Tanaka, Yuya Kato, Tomofumi Tada, Shintaro Fujii, Manabu Kiguchi, and Munetaka Akita, “Doping” of Polyyne with An Organometallic Fragment Leads to Highly Conductive Metallapolyyne Molecular Wire, J. Am. Chem. Soc. (communication), 10.1021/jacs.8b04484, 140, 10080-10084, 2018.07.
25. Tomofumi Tada, Wave-packet multi-scale simulations based on a non-linear tight-binding Hamiltonian for carrier transport in π-conjugated polymers, Materials Chemistry Frontier,, 10.1039/C7QM00591A, 2, 1351-1359, 2018.05.
26. YangfanLu, Jiang Li, Jiazhen Wu, Shu Kanno, Tomofumi Tada, and Hideo Hosono, Realization of Mott-insulating electrides in dimorphic Yb5Sb3, Phys. Rev. B, https://doi.org/10.1103/PhysRevB.98.125128, 98, 125128-1-125128-12, 2018.09.
27. Madoka Iwane, Tomofumi Tada, Takafumi Osuga, Takashi Murase, Makoto Fujita, Manabu Kiguchi, Shintaro Fujii, Controlling Stacking Order and Charge Transport in pi-Stacks of Aromatic Molecules Based on Surface Assembly, Chem. Comm., 10.1039/C8CC06430J, 54, 12443-12446, 2018.09.
28. Kazuhisa Kishida, Masaaki Kitano, Yasunori Inoue, Masato Sasase, Takuya Nakao, Tomofumi Tada, Hitoshi Abe, Yasuhiro Niwa, Toshiharu Yokoyama, Michikazu Hara, and Hideo Hosono, Large Oblate Hemispheroidal Ruthenium Particles Supported on Calcium Amide as Efficient Catalysts for Ammonia Decomposition, Chem. Eur. J., https://doi.org/10.1002/chem.201800467, 24, 7976-7984, 2018.03.
29. Takaya Ogawa, Yasukazu Kobayashi, Hiroshi Mizoguchi, Masaaki Kitano, Hitoshi Abe, Tomofumi Tada, Yoshitake Toda, Yasuhiro Niwa, and Hideo Hosono, High Electron Density on Ru in Intermetallic YRu2: The Application to Catalyst for Ammonia Synthesis, J. Phys. Chem. C,, 10.1021/acs.jpcc.8b02128, 122, 10468-10475, 2018.04.
30. Albert M. Iskandarov and Tomofumi Tada, Dopant driven tuning of the hydrogen oxidation mechanism at the pore/nickel/zirconia triple phase boundary, Phys. Chem. Chem. Phys., 10.1039/c7cp08572a, 20, 12574-12588, 2018.03.
31. Yutong Gong, Jiazhen Wu, Masaaki Kitano, Junjie Wang, Tian-nan Ye, Yasukazu Kobayashi, Kazuhisa Kishida, Hongsheng Yang, Tomofumi Tada, and Hideo Hosono, Ternary intermetallic LaCoSi as a catalyst for N2 activation, Nature Catalysis, https://doi.org/10.1038/s41929-017-0022-0, 1, 178-185, 2018.01.
32. Masaaki Kitano, Yasunori Inoue, Masato Sasase, Kazuhisa Kishida, Yasukazu Kobayashi, Kohei Nishiyama, Tomofumi Tada, Shigeki Kawamura, Toshiharu Yokoyama, Michikazu Hara, and Hideo Hosono, Self-organized Ruthenium-Barium Core-Shell Nanoparticles on a Mesoporous Calcium Amide Matrix for Efficient Low-Temperature Ammonia Synthesis, Angew. Chem. Int. Ed, 57, 2648-2652, 2018.01.
33. Tomofumi Tada, Junjie Wang, and Hideo Hosono, First principles evolutionary search for new electrides along the dimensionality of anionic electrons, Journal of Computer Chemistry-Japan,, 10.2477/jccj.2017-0067, 16, 135-138, 2017.12.
34. Hitoshi Abe, Yasuhiro Niwa, Masaaki Kitano, Yasunori Inoue, Masato Sasase, Takuya Nakao, Tomofumi Tada, Toshiharu Yokoyama, Michikazu Hara, Hideo Hosono, Anchoring Bond between Ru and N Atoms of Ru/Ca2NH Catalyst: Crucial for the High Ammonia Synthesis Activity, J. Phys. Chem. C,, 10.1021/acs.jpcc.7b07268, 121, 38, 20900-20904, 2017.09.
35. Junjie Wang, Kota Hanzawa, Hidenori Hiramatsu, Junghwan Kim, Naoto Umezawa, Koki Iwanaka, Tomofumi Tada, and Hideo Hosono, Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation, J. Am. Chem. Soc., https://doi.org/10.1021/jacs.7b06279, 139, 15668-15680, 2017.10.
36. Shixue Liu, Arief Mohammad, Kazuya Mihara, Takayoshi Ishimoto, Tomofumi Tada, and Michihisa Koyama, Predictive Microkinetic Model for Solid Oxide Fuel Cell Patterned Anode: Based on an Extensive Literature Survey and Exhaustive Simulations, J. Phys. Chem. C, https://doi.org/10.1021/acs.jpcc.7b05914, 121, 16069-19079, 2017.08.
37. Tian-Nan Ye, Yangfan Lu, Jiang Li, Takuya Nakao, Hongsheng Yang, Tomofumi Tada, Masaaki Kitano and Hideo Hosono, Copper-Based Intermetallic Electride Catalyst for Chemoselective Hydrogenation Reactions, J. Am. Chem. Soc., https://doi.org/10.1021/jacs.7b08252, 139, 17089-17097, 2017.11.
38. Tomofumi Tada, Full Atomistic Kinetic Monte Carlo and First Principles study on Electromotive Force of SOFC with Direct Counting Approach, ECS Transactions, 10.1149/07801.2815ecst, 78, 2815-2822, 2017.08.
39. S. Liua, S. Liua, L. C. Sahaa, A. M. Iskandarovb, Z. Jiaoc, S. Harad, T. Ishimotoe, T. Tadab, Y. Umenoc, N. Shikazonoc, S. Matsumuraf, and M. Koyama, Multi-Scale, Multi-Physics Approach for Solid Oxide Fuel Cell Anode Reaction, ECS Transactions, 10.1149/07801.2835ecst, 78, 2835-2844, 2017.08.
40. Albert M. Iskandarov and Tomofumi Tada, First-Principles Study of Dopant Effect on Hydrogen Oxidation in Anode of Solid Oxide Fuel Cell, ECS Transactions, 10.1149/07801.1469ecst, 78, 1469-1475, 2017.08.
41. Junjie Wang, Mohammad Khazaei, Masao Arai, Naoto Umezawa, Tomofumi Tada, Hideo Hosono, Semimetallic Two-Dimensional TiB12: Improved Stability and Tunable Electronic Properties by Mechanical Strain, Chem. Mater., https://doi.org/10.1021/acs.chemmater.7b01433, 29, 5922-5930, 2017.07.
42. Shunsuke Furukawa, Yuki Suda, Junji Kobayashi, Takayuki Kawashima, Tomofumi Tada, Shintaro Fujii, Manabu Kiguchi, Masaichi Saito, Triphosphasumanene Trisulfide: High Out-of-Plane Anisotropy and Janus-Type pi-Surfaces, J. Am. Chem. Soc., https://doi.org/10.1021/jacs.6b12119, 139, 5787-5792, 2017.04.
43. Yangfan Lu, Tomofumi Tada, Yoshitake Toda, Shigenori Ueda, Jiazhen Wu, Jiang Li, Yaoqing Zhang, and Hideo Hosono, Interlayer states arising from anionic electrons in the honeycomb-lattice-based compounds AeAlSi (Ae = Ca, Sr, Ba), Phys. Rev. B, https://doi.org/10.1103/PhysRevB.95.125117, 95, 125117-1-125117-9, 2017.03.
44. Tsukasa Futagoishi, Tomoko Aharen, Tatsuhisa Kato, Azusa Kato, Toshiyuki Ihara, Tomofumi Tada, Michihisa Murata, Atsushi Wakamiya, Hiroshi Kageyama, Yoshihiko Kanemitsu, and Yasujiro Murata, A Stable, Soluble, and Crystalline Supramolecular System with a Triplet Ground State, Angew. Chem. Int. Ed., https://doi.org/10.1002/anie.201701212, 129, 4325-4329, 2017.03.
45. Takeshi Inoshita, Seiji Takemoto, Tomofumi Tada, and Hideo Hosono, Surface electron states on the quasi-two-dimensional excess-electron compounds Ca2N and Y2C, Phys. Rev. B, https://doi.org/10.1103/PhysRevB.95.165430, 95, 165430-1-165430-9, 2017.04.
46. Yuki Komoto, Shintaro Fujii, Hisao Nakamura, Tomofumi Tada, Tomoaki Nishino, and Manabu Kiguchi, Resolving metal-molecule interfaces at single-molecule junctions, Sci. Rep., 6, 26606, 2016.05.
47. Takuya Nakao, Tomofumi Tada, Masaaki Kitano, Masato Sasase, and Hideo Hosono, The Key Indicator for the Control of Metal Particle Sizes on Supports from First-Principles and Experimental Observation, J. Phys. Chem. C, https://doi.org/10.1021/acs.jpcc.6b03400, 120, 21879-21887, 2016.08.
48. Min Liao, Seiji Takemoto, Zewen Xiao, Yoshitake Toda, Tomofumi Tada, Shigenori Ueda, Toshio Kamiya, and Hideo Hosono, Difficulty of carrier generation in orthorhombic PbO, J. Appl. Phys., https://doi.org/10.1063/1.4947456, 119, 165701-1-165701-7, 2016.04.
49. Kaho Sugimoto, Yuya Tanaka, Shintaro Fujii, Tomofumi Tada, Manabu Kiguchi, and Munetaka Akita, Organometallic molecular wires as versatile modules for energy-level alignment of the metal-molecule-metal junction, Chem. Comm., 10.1039/C6CC01705C, 52, 5796-5799, 2016.03.
50. Lu, Yangfan; Li, Jiang; Tada, Tomofumi; Toda, Yoshitake; Ueda, Shigenori; Yokoyama, Toshiharu; Kitano, Masaaki; Hosono, Hideo, Water Durable Electride Y5Si3: Electronic Structure and Catalytic Activity for Ammonia Synthesis, J. Am. Chem. Soc., https://doi.org/10.1021/jacs.6b00124, 138, 3970-3973, 2016.03.
51. Masaaki Kitano, Yasunori Inoue, Hiroki Ishikawa, Kyosuke Yamagata, Takuya Nakao, Tomofumi Tada, Satoru Matsuishi, Toshiharu Yokoyama, Michikazu Hara and Hideo Hosono, Essential role of hydride ion in ruthenium-based ammonia synthesis catalysts, Chem. Sci., 10.1039/C6SC00767H, 7, 4036-4043, 2016.04.
52. Takayoshi Ishimoto, Yumi Ito, Tomofumi Tada, Ryo Oike, Takashi Nakamura, Koji Amezawa, and Michihisa Koyama, Theoretical study on temperature effect of electronic structure and spin state in LaCoO3 by using density functional theory, Solid State Ionics, https://doi.org/10.1016/j.ssi.2015.08.017, 285, 196-201, 2016.01.
53. Seiji Takemoto and Tomofumi Tada, Zirconium-peroxo embedded in non-stoichiometric yttria stabilized zirconia (110) from first-principles, Solid State Ionics, https://doi.org/10.1016/j.ssi.2015.05.011, 285, 215-221, 2016.01.
54. Tomofumi Tada and Kazunari Yoshizawa, Molecular design of electron transport with orbital rule: toward conductance-decay free molecular junctions, Phys. Chem. Chem. Phys., 10.1039/C5CP05423K, 17, 32099-32110, 2015.10.
55. T. Ishimoto, K. Sato, T. Tada, K. Amezawa, and M. Koyama, Theoretical Study on Oxygen Dissociation Reaction on LaSrCoO3, ECS Transactions, 10.1149/06801.0651ecst , 68, 651-655, 2015.01.
56. Seiji Takemoto and Tomofumi Tada, First-principles study of surface peroxo in oxygen-rich yttria stabilized zirconia (110), ECS Transactions, 10.1149/06801.3203ecst, 68, 3203-3207, 2015.05.
57. Tomofumi Tada, Systematic modeling for triple phase boundary of Ni/ZrO2 SOFC anode from first principles, ECS Transactions, 10.1149/06801.2875ecst, 68, 2875-2885, 2015.05.
58. Shintaro Fujii, Tomofumi Tada, Yuki Komoto, Takafumi Osuga, Takashi Murase, Makoto Fujita, and Manabu Kiguchi, Rectifying Electron-Transport Properties through Stacks of Aromatic Molecules Inserted into a Self-Assembled Cage, J. Am. Chem. Soc., https://doi.org/10.1021/jacs.5b00086, 137, 5939-5947, 2015.04.
59. Tomofumi Tada, Seiji Takemoto, Satoru Matsuishi, and Hideo Hosono, High-Throughput ab Initio Screening for Two-Dimensional Electride Materials, Inorg. Chem., https://doi.org/10.1021/ic501362b, 53, 10347-10358, 2014.09.
60. Bo Xiao Tingkun Gu Tomofumi Tada and Satoshi Watanabe, Conduction paths in Cu/amorphous-Ta2O5/Pt atomic switch: First-principles studies, J. Appl. Phys., https://doi.org/10.1063/1.4861724, 115, 034503-1-034503-7, 2014.01.
61. Yoshikazu Ito Kazuyuki Takai Akira Miyazaki Vajiravelu Sivamurugan Manabu Kiguchi Yoshihiro Ogawa Naotake Nakamura Suresh Valiyaveettil Tomofumi Tada Satoshi Watanabe and Toshiaki Enoki, Anomalous metallic-like transport of Co-Pd ferromagnetic nanoparticles cross-linked with pi-conjugated molecules having a rotational degree of freedom, Phys. Chem. Chem. Phys., 10.1039/C3CP53689K, 16, 288-296, 2014.01.
62. Tomofumi Tada and Naoki Watanabe, Parallelized Meso-Scale Kinetic Monte Carlo Simulations for SOFC Characterization, ECS Transactions, 10.1149/05701.2437ecst, 57, 2437-2447, 2013.01.
63. Jun Terao Akihisa Wadahama Akitoshi Matono Tomofumi Tada Satoshi Watanabe Shu Seki Tetsuaki Fujihara Yasushi Tsuji, Design principle for increasing charge mobility of pi-conjugated polymers using regularly localized molecular orbitals, Nature Commun., https://doi.org/10.1038/ncomms2707, 4, 1691-1-1691-9, 2013.01.
64. Manabu Kiguchi Junichi Inatomi Yuuta Takahashi Ryota Tanaka Takafumi Osuga Takashi Murase Makoto Fujita Tomofumi Tada and Satoshi Watanabe, Highly Conductive 3 x n Gold-Ion Clusters Enclosed within Self-Assembled Cages, Angew. Chem. Int. Ed., https://doi.org/10.1002/anie.201301665, 52, 6202-6205, 2013.01.
65. Wei Liu Kenji Sasaoka Tkahiro Yamamoto Tomofumi Tada and Satoshi Watanabe, Inelastic transient electrical currents and phonon heating in a single-level quantum dot system, J. Appl. Phys., https://doi.org/10.1063/1.4796137, 113, 123701-1-123701-9, 2013.01.
66. Shusuke Kasamatsu Tomofumi Tada and Satoshi Watanabe, Parallel-sheets model analysis of space charge layer formation at metal/ionic conductor interfaces, Solid State Ionics , https://doi.org/10.1016/j.ssi.2012.08.009, 226, 62-70, 2012.01.
67. Wei Liu Kenji Sasaoka Tkahiro Yamamoto Tomofumi Tada and Satoshi Watanabe, Elastic Transient Energy Transport and Energy Balance in a Single-Level Quantum Dot System, Jpn. J. Appl. Phys., 10.1143/JJAP.51.094303 , 51, 094303-1-094303-6, 2012.01.
68. Manabu Kiguchi Shigeto Nakashima Tomofumi Tada Satoshi Watanabe Susumu Tsuda Yasushi Tsuji and Jun Terao, Single Molecule Conductance of π-Conjugated Rotaxane: New Method for Measuring Stipulated Electric Conductance of π-Conjugated Molecular Wire Using STM Break Junction, Small, https://doi.org/10.1002/smll.201102075, 8, 726-730, 2012.01.
69. Tomofumi Tada Takahiro Yamamoto and Satoshi Watanabe, Molecular Orbital concept on Spin-flip Transport in Molecular junctions, Theor. Chem. Acc., https://doi.org/10.1007/s00214-011-1028-3, 130, 775-788, 2011.01.
70. Manabu Kiguchi Takuya Takahashi Yuta Takahashi Yoshihiro Yamauchi Takashi Murase Makoto Fujita Tomofumi Tada and Satoshi Watanabe, Electron Transport through Single Molecules Comprising Aromatic Stacks Enclosed in Self-Assembled Cages, Angew. Chem. Int. Ed., https://doi.org/10.1002/ange.201100431, 50, 5708-5711, 2011.01.
71. Shusuke Kasamatsu Tomofumi Tada and Satoshi Watanabe, Theoretical analysis of space charge layer formation at metal/ionic conductor interfaces, Solid State Ionics, https://doi.org/10.1016/j.ssi.2010.11.022, 183, 20-25, 2011.01.
72. Tingkun Gu Tomofumi Tada and Satoshi Watanabe, Conductive Path Formation in the Ta2O5 Atomic Switch: First-Principles Analyses, ACS Nano, https://doi.org/10.1021/nn101410s, 4, 6477-6482, 2010.01.
73. Asako Terasawa Keiji Tobimatsu Tomofumi Tada Takahiro Yamamoto and Satoshi Watanabe, Effects of Resonant Scattering by Probe Contacts on Nanoscale Four-Probe Resistance Measurements, New J. Phys. , 10.1088/1367-2630/12/8/083017 , 12, 083017, 2010.01.
74. Shusuke Kasamatsu Tomofumi Tada and Satoshi Watanabe, First Principles study of Oxygen Vacancies Near Nickel/Zirconia Interface, e-Jounral of Surface Science and Nanotechnology, 10.1380/ejssnt.2010.93, 8, 93-100, 2010.01.
75. Arihiro Tawara Tomofumi Tada and Satoshi Watanabe, Effects of Molecular Dynamics on Electrical Conductance of Single Molecular Junction in Aqueous Solution: First Principles Calculations, e-Jounral of Surface Science and Nanotechnology, 10.1380/ejssnt.2010.38, 8, 38-43, 2010.01.
76. Tingkun Gu Zhongchang Wang Tomofumi Tada and Satoshi Watanabe, First-principles simulations on bulk Ta2O5 and Cu/Ta2O5/Pt heterojunction: Electronic structures and transport properties, J. Appl. Phys., 10.1063/1.3260244, 106, 103713-1-103713-8, 2009.01.
77. Satoshi Watanabe Tingkun Gu Zhongchang Wang and Tomofumi Tada, First Principles Calculations on Electron Conduction Paths in Solid Electrolytes: Toward an Understanding of the Working Mechanism of Atomic Switches, Journal of the Japan Institute of Metals, 10.2320/jinstmet.73.577, 73, 8, 577-582, 2009.01.
78. Tomofumi Tada and Satoshi Watanabe, Chemically softened boundary of metal/vacuum/solid-electrolyte from first principles, J. Phys. Chem. C, https://doi.org/10.1021/jp905296q, 113, 17780-17786, 2009.01.
79. Arihiro Tawara Tomofumi Tada Satoshi Watanabe, Electrostatic and dynamical effects of an aqueous solution on the zero-bias conductance of a single molecule: A first-principles study, Phys. Rev. B, 10.1103/PhysRevB.80.073409 , 80, 073409-1-073409-4, 2009.01.
80. Shusuke Kasamatsu Tomofumi Tada and Satoshi Watanabe, Comparative study of migration mechanisms of charged and neutral oxygen vacancies in cubic zirconia from first principles, Appl. Phys. Express, -, 2, 061402-1-061402-3, 2009.01.
81. Tomofumi Tada Shusuke Kasamatsu and Satoshi Watanabe, First principles study on electronic structures of Ni/H/ZrO2 triple phase boundary, ECS Transactions, 10.1149/1.3242241, 16, 265-272, 2009.01.
82. Asako Terasawa Tomofumi Tada and Satoshi Watanabe, Theoretical study of four-probe resistance in nanoscale measurements: Monatmic carbon chains and (5, 5)-carbon nanotubes, Phys. Rev. B, 10.1103/PhysRevB.79.195436, 79, 195436-1-196436-5, 2009.01.
83. Tomofumi Tada, Hyperfine switching triggered by resonant tunneling for the detection of a single nuclear spin qubit, Phys. Lett. A, https://doi.org/10.1016/j.physleta.2008.09.020, 372, 6690-6693, 2008.01.
84. Kazunari Yoshizawa Tomofumi Tada and Aleksander Staykov, Orbital views of the electron transport in molecular devices, J. Am. Chem. Soc., https://doi.org/10.1021/ja800638t, 130, 9406-9413, 2008.01.
85. Zhongchang Wang Tingkun Gu Tomofumi Tada and Satoshi Watanabe, Excess-silver-induced brigde formation in a silver sulfide atomic switch, Appl. Phys. Lett., https://doi.org/10.1063/1.2963197, 93, 152106-1-152106-3, 2008.01.
86. Zhongchang Wang Tingkun Gu Takuya Kadohira Tomofumi Tada and Satoshi Watanabe, Migration of Ag in low-temperature Ag2S from first principles, J. Chem. Phys. , https://doi.org/10.1063/1.2814245, 128, 014704-1-014704-6, 2008.01.
87. Zhongchang Wang Takuya Kadohira Tomofumi Tada and Satoshi Watanabe , Nonequilibrium quantum transport properties of a silver atomic switch, Nano Lett. , https://doi.org/10.1021/nl0711054, 7, 2688-2692, 2007.01.
88. Satoru Tanibayashi Tomofumi Tada Satoshi Watanabe and Hideo Sekino, Effects of energetic stability in transport measurements of single benzene-dithiolate by the STM break junction technique, Chem. Phys. Lett., https://doi.org/10.1016/j.cplett.2006.06.074, 428, 367-370, 2006.01.
89. Tomofumi Tada and Satoshi Watanabe, Submatrix inversion approach to the ab initio Green's function method for electrical transport, e-Jounral of Surface Science and Nanotechnology, https://doi.org/10.1380/ejssnt.2006.484, 4, 484-489, 2006.01.
90. Ryoji Suzuki Masashi Noda Tomofumi Tada and Satoshi Watanabe, Tight-Binding Analysis of Surface of Electronic Conduction Measured with Micro-Multipoint Scanning tunneling Microscopy Probes, Jpn. J. Appl. Phys., 10.1143/JJAP.45.2136 , 45, 2136-2139, 2006.01.
91. Satoru Tanibayashi Tomofumi Tada Satoshi Watanabe and Kazunari Yoshizawa, Computational study on stable structures, formation energies, and conductance of single benzene-dithiolate between two Au electrodes, Jpn. J. Appl. Phys., 10.1143/JJAP.44.7729, 44, 7729-7731, 2005.01.
92. Masakazu Kondo Tomofumi Tada and Kazunari Yoshizawa, A theoretical measurement of the quantum transport through an optical molecular switch, Chem. Phys. Lett. , 10.1016/j.cplett.2005.05.126, 412, 55-59, 2005.01.
93. Tomofumi Tada Shinya Hamayama Masakazu Kondo and Kazunari Yoshizawa, Quantum transport effects in Copper(II) phthalocyanine sandwiched between gold nanoelectrodes, J. Phys. Chem. B, https://doi.org/10.1021/jp0442596, 109, 12443-12448, 2005.01.
94. Tomofumi Tada Daijiro Nozaki Masakazu Kondo Shinya Hamayama and Kazunari Yoshizawa, Oscillation of Conductance in Molecular Junctions of Carbon Ladder Compounds, J. Am. Chem. Soc., https://doi.org/10.1021/ja031736+, 126, 14182-14189, 2004.01.
95. Shigeru Yamago Biswajit Ray Kazunori Iida Jun-ichi Yoshida Tomofumi Tada Kazunari Yoshizawa Yungwan , Highly Versatile Organostibine Mediators for Living Radical Polymerization, J. Am. Chem. Soc. , https://doi.org/10.1021/ja044787v, 126, 13908-13909, 2004.01.
96. Tomofumi Tada Masakazu Kondo and Kazunari Yoshizawa, Green's function formalism coupled with Gaussian broadening of discrete states for quantum transport: Application to atomic and molecular wires, J. Chem. Phys., https://doi.org/10.1063/1.1799991, 121, 8050-8057, 2004.01.
97. Masakazu Kondo Tomofumi Tada and Kazunari Yoshizawa, Wire-length dependence of the conductance of oligo(p-phenylene) dithiols : A consideration from molecular orbitals, J. Phys. Chem. A, https://doi.org/10.1021/jp038018u, 108, 9143-9149, 2004.01.
98. Tomofumi Tada and Kazunari Yoshizawa, Reverse Exponential Decay of Electrical Transmission in Nanosized Graphite Sheets, J. Phys. Chem. B, https://doi.org/10.1021/jp0310908, 108, 7565-7572, 2004.01.
99. Tomofumi Tada Yuriko Aoki and Akira Imamura, An analytical molecular orbital approach in Tetrathiafulvalene - Tetracyanoquinodimethane (TTF-TCNQ), Mol. Phys. , 10.1080/00268970410001728889, 102, 1891-11901, 2004.01.
100. Tomofumi Tada Daijiro Nozaki Masakazu Kondo and Kazunari Yoshizawa, Molecular Orbital Interactions in the Nanostar Dendrimer, J. Phys. Chem. B, https://doi.org/10.1021/jp0309724, 107, 14204-14210, 2003.01.
101. Tomofumi Tada, Masakazu Kondo, and Kazunari Yoshizawa, Theoretical Measurements of Conductance in an (AT)12 DNA Molecule, ChemPhysChem, 10.1002/cphc.200300811, 4, 1256-1260, 2003.01.
102. Tomofumi Tada and Kazunari Yoshizawa, Quantum Transport Effects in Nanosized Graphite Sheets. II. Enhanced Quantum Transport Effects by Heteroatoms, J. Phys. Chem. B , https://doi.org/10.1021/jp021739t, 107, 8789-8793, 2003.01.
103. Tomofumi Tada and Kazunari Yoshizawa, Quantum transport effects in nano-sized graphite sheets, ChemPhysChem, 10.1002/cphc.200290006, 3, 1035-1037, 2002.01.
104. Yuriko Aoki Tomofumi Tada and Yuuichi Orimoto, Poly-para-phenylene with the end structure of CH2-(C6H4)n-H provides nearly zero band gaps in the long chains with n > 6, Phys. Rev. B, 10.1103/PhysRevB.66.193104, 66, 193104-1-193104-4, 2002.01.
105. Tomofumi Tada and Yuriko Aoki, Efficient ab initio molecular-orbital approach to quasi-one-dimensional molecular crystals based on neighboring-interaction-localized molecular orbitals, Phys. Rev. B, https://doi.org/10.1103/PhysRevB.65.113113, 65, 113113-1-113113-4, 2002.01.
106. Tomofumi Tada and Yuriko Aoki, An analytical molecular orbital approach for modeling of low-dimensional conductors in molecular crystals, Int. J. Quantum Chem. , https://doi.org/10.1002/qua.10032, 86, 401-415, 2002.01.
107. Tomofumi Tada Yuriko Aoki and Akira Imamura, The contributions of chalcogen to the Peierls instability in model crystals of charge-transfer complexes, Synth. Met., https://doi.org/10.1016/S0379-6779(98)00047-2, 95, 169-177, 1998.01.
108. Yuriko Aoki Tomofumi Tada and Akira Imamura, Molecular orbital approach to the Peierls instability in polyenes and its application to model crystals of charge-transfer complexes, Int. J. Quantum Chem., https://doi.org/10.1002/(SICI)1097-461X(1997)64:3%3C325::AID-QUA5%3E3.0.CO;2-Y, 64, 325-336, 1997.01.

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