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).

    2016

    [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).

    2015

    [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).

    2014

    [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).

    2013

    [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).

    2012

    [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).

    2011

    [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).

    2010

    [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).

    2009

    [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).

    2008

    [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).

    2007

    [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).

    2006

    [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).

    2005

    [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).

    2004

    [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).

    2003

    [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).

    2002

    [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).

    1998

    [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).

    1997

    [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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