[109] Accurate meso-scale dynamics by kinetic Monte Carlo simulation via free energy multicanonical sampling: oxygen vacancy diffusion in BaTiO3
Hiroya Nakata, Masaaki Araidai, Shandan Bai, Hiromichi Hirano, and Tomofumi Tada,
STAM-M in press.
[108] Organometallic Molecular Wires with Thioacetylene Backbones, trans-{RS-(C≡C)n}2Ru(phosphine)4: High Conductance Through Non-Aromatic Bridging Linkers
Atsushi Yashiro, Yuya Tanaka, Tomofumi Tada, Shintaro Fujii, Tomoaki Nishino, Munetaka Akita,
Chemistry - A European Journal in press.
[107] Molecular dynamics study on the co-doping effect of Al2O3 and Fluorine to reduce Rayleigh scattering of silica glass with a force-matching potential
Shingo Urata, Nobuhiro Nakamura, Tomofumi Tada, Hideo Hosono,
J. Am. Ceram. Soc. in press.
[106] How fluorine minimizes density fluctuations of silica glass: Molecular dynamics study with machine-learning assisted force-matching potential
Shingo Urata, Nobuhiro Nakamura, Kento Aiba, Tomofumi Tada, Hideo Hosono,
Materials & Design 197, 109210 (2021).
[105] 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,
Chem. Mat. in press.
[104] Many-body calculations for periodic materials via restricted Boltzmann machine-based VQE
Shu Kanno and Tomofumi Tada,
Quantum Sci. Technol. 6, 025015 (2021).
[103] 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,
Chem. Sci. in press.
[102] Crystal and Electronic Structure Engineering of Tin Monoxide by External Pressure
Kun Li, Junjie Wang, Vladislav A Blatov, Yutong Gong, Naoto Umezawa, Tomofumi Tada, Hideo Hosono, Artem R Oganov,
Journal of Advanced Ceramics, in press.
[101] Single-Molecule Junction of a Cationic Rh(III) Polyyne Molecular Wire
Yuya Tanaka, Kohei Ohmura, Shintaro Fujii, Tomofumi Tada, Manabu Kiguchi, Munetaka Akita,
Inorg. Chem., 59, 13254-13261 (2020).
[100] Vacancy-enabled N2 activation for ammonia synthesis on an Ni-loaded catalyst
Tian-Nan Ye, Sang-Won Park, Yangfan Lu, Jiang Li, Masato Sasase, Yasukazu Kobayashi, Masaaki Kitano, Tomofumi Tada, and Hideo Hosono,
Nature, 583, 391-395 (2020).
[99] Computational Prediction of Boron-Based MAX Phases and Mxene Derivatives
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).
[98] Hybrid Molecular Junctions Using Au–S and Au–π Bindings
Shintaro Fujii, Madoka Iwane, Shunsuke Furukawa, Tomofumi Tada, Tomoaki Nishino, Masaichi Saito, Manabu Kiguchi,
J. Phys.Chem. C, 124, 9261-9268 (2020).
[97] Transition Metal doped Ru Nanoparticles Loaded on Metal Hydrides for Efficient Ammonia Synthesis from First Principles
Takuya Nakao, Tomofumi Tada, Hideo Hosono,
J. Phys.Chem. C, 124, 1529-1534 (2020).
[96] First-Principles and Microkinetic Study on the Mechanism for Ammonia Synthesis Using Ru-Loaded Hydride Catalyst
Takuya Nakao, Tomofumi Tada, Hideo Hosono,
J. Phys.Chem. C, 124, 2070-2078 (2020).
[95] The role of lattice vibration in the terahertz region for proton conduction in 2D metal-organic frameworks
Tomoya Itakura, Hiroshi matsui, Tomofumi Tada, Susumu Kitagawa, Aude Demessence, and Datoshi Horike,
Chem. Sci., 11, 1538-1541 (2020).
[94] Low-Temperature Synthesis of Perovskite Oxynitride-Hydrides as Ammonia Synthesis Catalysts
Masaaki Kitano, Jun Kujirai, Kiya Ogasawara, Satoru Matsuishi, Tomofumi Tada, Hitoshi Abe, Yasuhiro Niwa, and Hideo Hosono,
J. Am. Chem. Soc., 141, 20344-20353 (2019).
[93] Characteristic fast H⁻ ion conduction in oxygen-substituded Lanthanum hydride
Keiga Fukui, Soshi Iimura, Tomofumi Tada, Satoru Fujitsu, Masato Sasase, Hiromu Tamasukuri, Takashi Honda, Kazutaka Ikeda, Toshiya Otomo, and Hideo Hosono,
Nature Commun., 10, 2578 (2019).
[92] Palladium-bearing intermetallic electride as an efficient and stable catalyst for Suzuki cross-coupling reactions
Tian-Nan Ye, Yangfan Lu, Zewen Xiao, Jiang Li, Takuya Nakao, Hitoshi Abe, Yasuhiro Niwa, Masaaki Kitano, Tomofumi Tada, and Hideo Hosono,
Nature Commun., 10, 5653 (2019).
[91] Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB
Junjie Wang, Tian-Nan Ye, Yutong Gong, Jiazhen Wu, Nanxi Miao, Tomofumi Tada, and Hideo Hosono,
Nature Commun., 10, 2284 (2019).
[90] Triptycene Tripods for the Formation of Highly Uniform and Densely Packed Self-Assembled Monolayers with Controlled Molecular Orientation
Fumitaka Ishiwari, Giulia Nascimbeni, Eric Sauter, Hiromu Tago, Yoshiaki Shoji, Shintaro Fujii, Manabu Kiguchi,Tomofumi Tada, Michael Zharnikov, Egbert Zojer, Takanori Fukushima,
J. Am. Chem. Soc., 141, 5995-6005 (2019).
[89] First-Principles Study of the Adsorption Behavior of Triptycene Molecular Tripods on Au(111): Site-Selectivity and Unambiguous Molecular Orientation
Tomofumi Tada, Fumitaka Ishiwari, Yoshiaki Shoji, and Takanori Fukushima,
J. Phys. Chem. C, 123, 4401-4406 (2019).
[88] Anionic Ferrocene and its Unique Electronic State
Masaichi Saito, Naoki Matsunaga, Jumpei Hamada, Shunsuke Furukawa, Tomofumi Tada, and Rolfe H. Herber,
Chem. Lett., 48, 163 (2019).
[87] Ring Shape-Dependent Self-Sorting of Pillar[n]arenes Assembled on a Surface
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 (2018).
[86] Enhanced Catalytic Ammonia Synthesis with Transformed BaO
Masashi Hattori, Taiyo Mori, Takahiro Arai, Yasunori Inoue, Masato Sasase, Tomofumi Tada, Masaaki Kitano, Toshiharu Yokoyama, Michikazu Hara, and Hideo Hosono,
ACS Catal., 8, 10977-10984 (2018).
[85] “Doping” of Polyyne with An Organometallic Fragment Leads to Highly Conductive Metallapolyyne Molecular Wire
Yuya Tanaka, Yuya Kato, Tomofumi Tada, Shintaro Fujii, Manabu Kiguchi, and Munetaka Akita,
J. Am. Chem. Soc, 140, 10080-10084 (2018).
[84] Wave-packet multi-scale simulations based on a non-linear tight-binding Hamiltonian for carrier transport in π-conjugated polymers
Tomofumi Tada,
Mater. Chem. Front., 2, 1351-1359 (2018).
[83] Realization of Mott-insulating electrides in dimorphic Yb5Sb3
YangfanLu, Jiang Li, Jiazhen Wu, Shu Kanno, Tomofumi Tada, and Hideo Hosono,
Phys. Rev. B, 98, 125128 (2018).
[82] Controlling Stacking Order and Charge Transport in pi-Stacks of Aromatic Molecules Based on Surface Assembly
Madoka Iwane, Tomofumi Tada, Takafumi Osuga, Takashi Murase, Makoto Fujita, Manabu Kiguchi, Shintaro Fujii,
Chem. Comm., 54, 12443-12446 (2018).
[81] Large Oblate Hemispheroidal Ruthenium Particles Supported on Calcium Amide as Efficient Catalysts for Ammonia Decomposition
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).
[80] High Electron Density on Ru in Intermetallic YRu2: The Application to Catalyst for Ammonia Synthesis
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).
[79] Dopant driven tuning of hydrogen oxidation mechanism at the pore/nickel/zirconia triple phase boundary
Albert M. Iskandarov and Tomofumi Tada,
Phys. Chem. Chem. Phys., 20, 12574-12588 (2018).
[78] Ternary intermetallic LaCoSi as a catalyst for N2 activation
Yutong Gong, Jiazhen Wu, Masaaki Kitano, Junjie Wang, Tian-nan Ye, Yasukazu Kobayashi, Kazuhisa Kishida, Hongsheng Yang, Tomofumi Tada, and Hideo Hosono,
Nature Catalysis, 1, 178-185 (2018).
[77] Self-organized Ruthenium-Barium Core-Shell Nanoparticles on a Mesoporous Calcium Amide Matrix for Efficient Low-Temperature Ammonia Synthesis
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).
[76] First principles evolutionary search for new electrides along the dimensionality of anionic electrons
Tomofumi Tada, Junjie Wang, and Hideo Hosono,
J. Comput. Chem. Jpn., 16, 135-138 (2017).
[75] Anchoring Bond between Ru and N Atoms of Ru/Ca2NH Catalyst: Crucial for the High Ammonia Synthesis Activity
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, 20900-20904 (2017).
[74] Predictive Microkinetic Model for Solid Oxide Fuel Cell Patterned Anode: Based on an Extensive Literature Survey and Exhaustive Simulations
Shixue Liu, Arief Mohammad, Kazuya Mihara, Takayoshi Ishimoto, Tomofumi Tada, and Michihisa Koyama,
J. Phys. Chem. C, 121, 19069-19079 (2017).
[73] Copper-Based Intermetallic Electride Catalyst for Chemoselective Hydrogenation Reactions
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).
[72] Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation
Junjie Wang, Kota Hanzawa, Hidenori Hiramatsu, Junghwan Kim, Naoto Umezawa, Koki Iwanaka, Tomofumi Tada, and Hideo Hosono,
J. Am. Chem. Soc., 139, 15668-15680 (2017).
[71] Semimetallic Two-Dimensional TiB12: Improved Stability and Tunable Electronic Properties by Mechanical Strain
Junjie Wang, Mohammad Khazaei, Masao Arai, Naoto Umezawa, Tomofumi Tada, and Hideo Hosono,
Chem. Mater., 29, 5922-5930 (2017).
[70] First-Principles Study of Dopant Effect on Hydrogen Oxidation in Anode of Solid Oxide Fuel Cell
Albert M. Iskandarov and Tomofumi Tada,
ECS Transactions, 78, 1469-1475 (2017).
[69] Full Atomistic Kinetic Monte Carlo and First Principles Study on Electromotive Force of SOFC with Direct Counting Approach
Tomofumi Tada,
ECS Transactions, 78, 2815-2822 (2017).
[68] Multi-Scale, Multi-Physics Approach for Solid Oxide Fuel Cell Anode Reaction
S. Liu, S. Liu, L. C. Saha, A. M. Iskandarov, Z. Jiao, S. Hara, T. Ishimoto, T. Tada, Y. Umeno, N. Shikazono, S. Matsumura, and M. Koyama
ECS Transactions, 78, 2835-2844 (2017).
[67] Triphosphasumanene Trisulfide: High Out-of-Plane Anisotropy and Janus-Type pi-Surfaces
Shunsuke Furukawa, Yuki Suda, Junji Kobayashi, Takayuki Kawashima, Tomofumi Tada, Shintaro Fujii, Manabu Kiguchi, Masaichi Saito,
J. Am. Chem. Soc., 139, 5787-5792 (2017).
[66] Interlayer states arising from anionic electrons in the honeycomb-lattice-based compounds AeAlSi (Ae = Ca, Sr, Ba)
Yangfan Lu, Tomofumi Tada, Yoshitake Toda, Shigenori Ueda, Jiazhen Wu, Jiang Li, Yaoqing Zhang, and Hideo Hosono,
Phys. Rev. B, 95, 125117 (2017).
[65] A Stable, Soluble, and Crystalline Supramolecular System with a Triplet Ground State
Tsukasa Futagoishi, Tomoko Aharen, Tatsuhisa Kato, Azusa Kato, Toshiyuki Ihara, Tomofumi Tada, Michihisa Murata, Atsushi Wakamiya, Hiroshi Kageyama, Yoshihiko Kanemitsu, and Yasujiro Murata,
Angew. Chem. Int. Ed. 129, 4325-4329 (2017).
[64] Surface electron states on the quasi-two-dimensional excess-electron compounds Ca2N and Y2C
Takeshi Inoshita, Seiji Takemoto, Tomofumi Tada, and Hideo Hosono,
Phys. Rev. B, 95, 165430 (2017).
[63] The Key Indicator for the Control of Metal Particle Sizes on Supports from First Principles and Experimental Observation
Takuya Nakao, Tomofumi Tada, Masaaki Kitano, Masato Sasase, and Hideo Hosono,
J. Phys. Chem. C, 120, 21879-21887 (2016).
[62]Resolving metal-molecule interfaces at single-molecule junctions
Yuki Komoto, Shintaro Fujii, Hisao Nakamura, Tomofumi Tada, Tomoaki Nishino, and Manabu Kiguchi,
Sci. Rep., 6, 26606 (2016).
[61] Difficulty of Carrier Generation in orthorhombic PbO
Min Liao, Seiji Takemoto, Zewen Xiao, Yoshitake Toda, Tomofumi Tada, Shigenori Ueda, Toshio Kamiya, and Hideo Hosono,
J. Appl. Phys., 119, 165701 (2016).
[60] Organometallic Molecular Wires as Versatile Modules for Energy-Level Alignment of the Metal-Molecule-Metal Junction
Kaho Sugimoto, Yuya Tanaka, Shintaro Fujii, Tomofumi Tada, Manabu Kiguchi, and Munetaka Akita,
Chem. Comm., 52, 5796-5799 (2016).
[59] Water Durable Electride Y5Si3: Electronic Structure and Catalytic Activity for Ammonia Synthesis
Yangfan Lu, Jiang Li, Tomofumi Tada, Yoshitake Toda, Shigenori Ueda, Toshiharu Yokoyama, Masaaki Kitano, and Hideo, Hosono,
J. Am. Chem. Soc., 138, 3970-3973 (2016).
[58]Essential role of hydride ion in ruthenium-based ammonia synthesis catalysts
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).
[57] Theoretical study on temperature-effect of electronic structure and spin states in LaCoO3 by using density functional theory
Takayoshi Ishimoto, Yumi Ito, Tomofumi Tada, Ryo Oike, Takashi Nakamura, Koji Amezawa, and Michihisa Koyama,
Solid State Ionics, 285, 195-201 (2016).
[56] Zirconium-peroxo embedded in non-stoichiometric yttria stabilized zirconia (110) from first-principles
Seiji Takemoto and Tomofumi Tada,
Solid State Ionics, 285, 215-221 (2016).
[55] Molecular designing with Orbital Rule for Electron Transport: Toward Conductance-Decay Free Molecular junctions
Tomofumi Tada and Kazunari Yoshizawa,
Phys. Chem. Chem. Phys., 17, 32099-32110 (2015).
[54] Rectifying Electron-Transport Properties through Stacks of Aromatic Molecules Inserted into a Self-Assembled Cage
Shintaro Fujii, Tomofumi Tada, Yuki Komoto, Takafumi Osuga, Takashi Murase, Makoto Fujita, and Manabu Kiguchi,
J. Am. Chem. Soc., 137, 5939-5947 (2015).
[53] Theoretical Study on Oxygen Dissociation Reaction on LaSrCoO3
Seiji Takemoto and Tomofumi Tada,
ECS Transactions, 68, 3203-3207 (2015).
[52] First-principles study of surface peroxo in oxygen-rich yttria stabilized zirconia(110)
T. Ishimoto, K. Sato, T. Tada, K. Amezawa, and M. Koyama,
ECS Transactions, 68, 651-655 (2015).
[51] Systematic Modeling for Triple Phase Boundary of Ni/ZrO2 SOFC Anode from First Principles
Tomofumi Tada,
ECS Transactions 68, 2875-2885 (2015).
[50] High-throughput ab initio screening for two-dimensional electride materials
Tomofumi Tada, Seiji Takemoto, Satoru Matsuishi, and Hideo Hosono,
Inorg. Chem., 53, 10347-10358 (2014).
[49] Conduction paths in Cu/amorphous-Ta2O5/Pt atomic switch: First-principles studies
Bo Xiao, Tingkun Gu, Tomofumi Tada, and Satoshi Watanabe,
J. Appl. Phys. 115, 034503 (2014).
[48] Anomalous metallic-like transport of Co-Pd ferromagnetic nanoparticles cross-linked with π-conjugated molecules having a rotational degree of freedom
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).
[47] Parallelized Meso-Scale Kinetic Monte Carlo Simulations for SOFC Characterization
Tomofumi Tada and Naoki Watanabe,
ECS Transactions 57(1), 2437-2447 (2013).
[46] Design principle for increasing charge mobility of pi-conjugated polymers using regularly localized molecular orbitals
Jun Terao, Akihisa Wadahama, Akitoshi Matono, Tomofumi Tada, Satoshi Watanabe, Shu Seki, Tetsuaki Fujihara, Yasushi Tsuji,
Nature Commun. 4, 1691 (2013).
[45] Highly Conductive [3xn] Gold-Ion Clusters Enclosed within Self-Assembled Cages
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).
[44] Inelastic transient electrical currents and phonon heating in a single-level quantum dot system
Wei Liu, Kenji Sasaoka, Tkahiro Yamamoto, Tomofumi Tada, and Satoshi Watanabe,
J. Appl. Phys. 113, 123701 (2013).
[43] Parallel-sheets model analysis of space charge layer formation at metal/ionic conductor interfaces
Shusuke Kasamatsu, Tomofumi Tada, and Satoshi Watanabe
Solid State Ionics 226, 62-70 (2012).
[42] Elastic Transient Energy Transport and Energy Balance in a Single-Level Quantum Dot System
Wei Liu, Kenji Sasaoka, Tkahiro Yamamoto, Tomofumi Tada, and Satoshi Watanabe,
Jpn. J. Appl. Phys. 51, 094303 (2012).
[41] Single Molecule Conductance of Pi-Conjugated Rotaxane: New Method for Measuring Stipulated Electric Conductance of Pi-Conjugated Molecular Wire Using STM Break Junction
Manabu Kiguchi, Shigeto Nakashima, Tomofumi Tada, Satoshi Watanabe, Susumu Tsuda, Yasushi Tsuji, and Jun Terao,
Small 8, 726-730 (2012).
[40] Molecular Orbital concept on Spin-flip Transport in Molecular junctions
Tomofumi Tada, Takahiro Yamamoto, and Satoshi Watanabe,
Theor. Chem. Acc. 130, 775-788 (2011).
[39] Electron Transport through Single Molecules Comprising Aromatic Stacks Enclosed in Self-Assembled Cages
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) [Selected Paper as an Inside Cover].
[38] Theoretical analysis of space charge layer formation at metal/ionic conductor interfaces
Shusuke Kasamatsu, Tomofumi Tada, and Satoshi Watanabe
Solid State Ionics 183, 20-25 (2011).
[37] Conductive Path Formation in the Ta2O5Atomic Switch: First-Principles Analyses
Tingkun Gu, Tomofumi Tada, and Satoshi Watanabe
ACS Nano 4, 6477-6482 (2010).
[36] Effects of Resonant Scattering by Probe Contacts on Nanoscale Four-Probe Resistance Measurements
Asako Terasawa, Keiji Tobimatsu, Tomofumi Tada, Takahiro Yamamoto, and Satoshi Watanabe
New J. Phys. 12, 083017 (2010).
[35] First Principles study of Oxygen Vacancies Near Nickel/Zirconia Interface
Shusuke Kasamatsu, Tomofumi Tada, and Satoshi Watanabe
e-Jounral of Surface Science and Nanotechnology 8, 93-100 (2010).
[34] Effects of Molecular Dynamics on Electrical Conductance of Single Molecular Junction in Aqueous Solution: First Principles Calculations
Arihiro Tawara, Tomofumi Tada, and Satoshi Watanabe
e-Jounral of Surface Science and Nanotechnology 8, 38-43 (2010).
[33] First principles simulations on bulk Ta2O5 and Cu/Ta2O5/Pt hetero junction: Electronic structures and transport properties
Tingkun Gu, Zhongchang Wang, Tomofumi Tada, and Satoshi Watanabe
J. Appl. Phys. 106 , 103713 (2009).
[32] First principles calculations on electron conduction paths in solid electrolyte: Toward an understanding of the working mechanism of Atomic Switches
Satoshi Watanabe, Tingkun Gu, Zhongchang Wang, and Tomofumi Tada
Journal of the Japan Institute of Metals 73 , 577 (2009).
[31] Chemically softened boundary of metal/vacuum/solid-electrolyte from first principles
Tomofumi Tada and Satoshi Watanabe
J. Phys. Chem. C 113 , 17780 (2009).
[30] 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, and Satoshi Watanabe
Phys. Rev. B 80, 073409 (2009).
[29] Comparative study of migration mechanisms of charged and neutral oxygen vacancies in cubic zirconia from first principles
Shusuke Kasamatsu, Tomofumi Tada, and Satoshi Watanabe
Appl. Phys. Express 2, 061402 (2009).
[28] Theoretical study of four-probe resistance in nanoscale measurements: Monatmic carbon chains and (5,5)-carbon nanotubes
Asako Terasawa, Tomofumi Tada, and Satoshi Watanabe
Phys. Rev. B 79, 195436 (2009).
[27] First principles study on electronic structures of Ni/H/ZrO2 triple phase boundary
Tomofumi Tada, Shusuke Kasamatsu, and Satoshi Watanabe
ECS Transactions 16(51) , 265 (2009).
[26] Hyperfine switching triggered by resonant tunneling for the detection of a single nuclear spin qubit
Tomofumi Tada
Phys. Lett. A 372, 6690 (2008).
[25] Excess-silver-induced brigde formation in a silver sulfide atomic switch
Zhongchang Wang, Tingkun Gu, Tomofumi Tada, and Satoshi Watanabe
Appl. Phys. Lett. 93, 152106 (2008).
[24] Orbital views of the electron transport in molecular devices
Kazunari Yoshizawa, Tomofumi Tada, and Aleksander Staykov
J. Am. Chem. Soc. 130, 9406 (2008).
[23] Migration of Ag in low-temperature Ag2S from first principles
Zhongchang Wang, Tingkun Gu, Takuya Kadohira, Tomofumi Tada, and Satoshi Watanabe
J. Chem. Phys. 128, 014704 (2008).
[22] Nonequilibrium quantum transport properties of a silver atomic switch
Zhongchang Wang, Takuya Kadohira, Tomofumi Tada, and Satoshi Watanabe
Nano Lett. 7, 2688-2692 (2007).
[21] Effects of energetic stability in transport measurements of single benzene-dithiolate by the STM break junction technique
Satoru Tanibayashi, Tomofumi Tada, Satoshi Watanabe, and Hideo Sekino
Chem. Phys. Lett. 428, 367-370 (2006).
[20] Submatrix inversion approach to the ab initio Green's function method for electrical transport
Tomofumi Tada and Satoshi Watanabe
e-Jounral of Surface Science and Nanotechnology 4, 484-489 (2006).
[19] Tight-Binding Analysis of Surface of Electronic Conduction Measured with Micro-Multipoint Scanning tunneling Microscopy Probes
Ryoji Suzuki, Masashi Noda, Tomofumi Tada, and Satoshi Watanabe
Jpn. J. Appl. Phys. 45, 2136-2139 (2006).
[18] Computational study on stable structures, formation energies, and conductance of single benzene-dithiolate between two Au electrodes
Satoru Tanibayashi, Tomofumi Tada, Satoshi Watanabe, and Kazunari Yoshizawa
Jpn. J. Appl. Phys. 44, 7729-7731 (2005).
[17] A theoretical measurement of the quantum transport through an optical molecular switch
Masakazu Kondo, Tomofumi Tada and Kazunari Yoshizawa
Chem. Phys. Lett. 412, 55-59 (2005).
[16] Quantum transport effects in Copper(II) phthalocyanine sandwiched between gold nanoelectrodes
Tomofumi Tada, Shinya Hamayama, Masakazu Kondo, and Kazunari Yoshizawa
J. Phys. Chem. B 109, 12443-12448 (2005).
[15] Oscillation of Conductance in Molecular Junctions of Carbon Ladder Compounds
Tomofumi Tada, Daijiro Nozaki, Masakazu Kondo, Shinya Hamayama, and Kazunari Yoshizawa
J. Am. Chem. Soc. 126, 14182-14189 (2004).
[14] Highly Versatile Organostibine Mediators for Living Radical Polymerization
Shigeru Yamago, Biswajit Ray, Kazunori Iida, Jun-ichi Yoshida, Tomofumi Tada,
Kazunari Yoshizawa, Yungwan Kwak, Atsushi Goto, and Takeshi Fukuda
J. Am. Chem. Soc. 126, 13908-13909 (2004).
[13] Green's function formalism coupled with Gaussian broadening of
discrete states for quantum transport: Application to atomic and molecular wires
Tomofumi Tada, Masakazu Kondo, and Kazunari Yoshizawa
J. Chem. Phys. 121, 8050-8057 (2004).
[12] An analytical molecular orbital approach in
Tetrathiafulvalene-Tetracyanoquinodimethane (TTF-TCNQ),
Tomofumi Tada, Yuriko Aoki, and Akira Imamura
Mol. Phys. 102, 1891-1901 (2004).
[11] Wire-length dependence of the conductance of oligo(p-phenylene) dithiols
: A consideration from molecular orbitals
Masakazu Kondo, Tomofumi Tada and Kazunari Yoshizawa
J. Phys. Chem. A 108, 9143-9149 (2004).
[10] Reverse Exponential Decay of Electrical Transmission in Nanosized Graphite Sheets
Tomofumi Tada and Kazunari Yoshizawa
J. Phys. Chem. B 108, 7565-7572 (2004).
[9] Molecular Orbital Interactions in the Nanostar Dendrimer
Tomofumi Tada, Daijiro Nozaki, Masakazu Kondo, and Kazunari Yoshizawa
J. Phys. Chem. B 107, 14204-14210 (2003).
[8] Theoretical Measurements of Conductance in an (AT)12 DNA Molecule
Tomofumi Tada, Masakazu Kondo, and Kazunari Yoshizawa
ChemPhysChem 4, 1256-1260 (2003).
[7] Quantum Transport Effects in Nanosized Graphite Sheets. II. Enhanced Quantum
Transport Effects by Heteroatoms
Tomofumi Tada and Kazunari Yoshizawa
J. Phys. Chem. B 107, 8789-8793 (2003).
[6] Quantum transport effects in nano-sized graphite sheets
Tomofumi Tada and Kazunari Yoshizawa
ChemPhysChem 3, 1035-1037 (2002).
[5] Poly-para-phenylene with the end structure of CH2-(C6H4)n-H
provides nearly zero band gaps in the long chains with n > 6
Yuriko Aoki, Tomofumi Tada, and Yuuichi Orimoto
Phys. Rev. B 66, 193104 (2002).
[4] Efficient ab initio molecular-orbital approach to quasi-one-dimensional
molecular crystals based on neighboring-interaction-localized molecular
orbitals
Tomofumi Tada and Yuriko Aoki
Phys. Rev. B 65, 113113 (2002).
[3] An analytical molecular orbital approach for modeling of low-dimensional conductors in
molecular crystals
Tomofumi Tada and Yuriko Aoki
Int. J. Quantum Chem. 86, 401-415 (2002).
[2] The contributions of chalcogen to the Peierls instability in model
crystals of charge-transfer complexes
Tomofumi Tada, Yuriko Aoki, and Akira Imamura
Synth. Met. 95, 169-177 (1998).
[1] Molecular orbital approach to the Peierls instability in polyenes and its application
to model crystals of charge-transfer complexes
Yuriko Aoki, Tomofumi Tada, and Akira Imamura
Int. J. Quantum Chem. 64, 325-336 (1997).
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