九州大学有機化学基礎研究センター 博士研究員

2002.4 - 2004.5

Hiroshima University

2001 - 2002

Hiroshima University

1998

日本固体イオニクス学会

日本化学会

日本物理学会領域９(表面界面･結晶成長)   運営委員  

2010.5 - 2011.4   

日本化学会：新研究領域「ナノスケール分子デバイス」   運営委員  

2010.1 - 2015.1   

International Symposium, Frontiers in Computational Science of Nanoscale Transport in conjunction with Atomistix Workshop 2007   プログラム委員  

2007.6   

Molecular dynamics study on the co-doping effect of Al2O3 and fluorine to reduce Rayleigh scattering of silica glass

Shingo Urata, Nobuhiro Nakamura, Tomofumi Tada, Hideo Hosono

Journal of the American Ceramic Society   104 ( 10 )   5001 - 5015   2021.10

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

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

Atsushi Yashiro, Yuya Tanaka, Tomofumi Tada, Shintaro Fujii, Tomoaki Nishino, Munetaka Akita

Chemistry - A European Journal   27 ( 37 )   9666 - 9673   2021.7

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   10 ( 3 )   565 - 577   2021.6

Many-body calculations for periodic materials via restricted Boltzmann machine-based VQE

Shu Kanno, Tomofumi Tada

Quantum Science and Technology   6 ( 2 )   2021.4

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

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

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 and Design   197   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

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, Hideo Hosono

Chemistry of Materials   32 ( 16 )   6947 - 6957   2020.8

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

Shintaro Fujii, Madoka Iwane, Shunsuke Furukawa, Tomofumi Tada, Tomoaki Nishino, Masaichi Saito, and Manabu Kiguchi

J. Phys. Chem. C   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

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

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

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

Junjie Wang, Tian-Nan Ye, Yutong Gong, Jiazhen Wu, Nanxi Miao, Tomofumi Tada, and Hideo Hosono

NATURE COMMUNICATIONS   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

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

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

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

The Journal of Physical Chemistry C   2019

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

Ternary intermetallic LaCoSi as a catalyst for N-2 activation Reviewed

Gong, Y. T., Wu, J. Z., Kitano, M., Wang, J. J., Ye, T. N., Li, J., Kobayashi, Y., Kishida, K., Abe, H., Niwa, Y., Yang, H. S., Tada, T., Hosono, H.

Nature Catalysis   1 ( 3 )   178 - 185   2018

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

Ogawa, T., Kobayashi, Y., Mizoguchi, H., Kitano, M., Abe, H., Tada, T., Toda, Y., Niwa, Y., Hosono, H.

Journal of Physical Chemistry C   122 ( 19 )   10468 - 10475   2018

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

Kitano, M., Inoue, Y., Sasase, M., Kishida, K., Kobayashi, Y., Nishiyama, K., Tada, T., Kawamura, S., Yokoyama, T., Hara, M., Hosono, H.

Angewandte Chemie-International Edition   57 ( 10 )   2648 - 2652   2018

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

Albert M. Iskandarov, Tomofumi Tada

Physical Chemistry Chemical Physics   20 ( 18 )   12574 - 12588   2018

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

Tomofumi Tada

Materials Chemistry Frontiers   2   1351 - 1359   2018

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

Kishida, K., Kitano, M., Inoue, Y., Sasase, M., Nakao, T., Tada, T., Abe, H., Niwa, Y., Yokoyama, T., Hara, M., Hosono, H.

Chemistry-a European Journal   24 ( 31 )   7976 - 7984   2018

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

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

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

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

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

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

Abe, H., Niwa, Y., Kitano, M., Inoue, Y., Sasase, M., Nakao, T., Tada, T., Yokoyama, T., Hara, M., Hosono, H.

Journal of Physical Chemistry C   121 ( 38 )   20900 - 20904   2017

Copper-Based Intermetallic Electride Catalyst for Chemoselective Hydrogenation Reactions Reviewed

Ye, T. N., Lu, Y. F., Li, J., Nakao, T., Yang, H. S., Tada, T., Kitano, M., Hosono, H.

Journal of the American Chemical Society   139 ( 47 )   2017

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

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

Tuning of Charge Transport Properties of Stacks of Aromatic Molecules

FUJII Shintaro, KOMOTO Yuki, TADA Tomofumi, OSUGA Takafumi, MURASE Takashi, FUJITA Makoto, KIGUCHI Manabu

Hyomen Kagaku   37 ( 8 )   342 - 347   2016

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

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

CHEMICAL COMMUNICATIONS   52 ( 34 )   5796 - 5799   2016

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

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

CHEMICAL SCIENCE   7 ( 7 )   4036 - 4043   2016

Essential role of hydride ion in ruthenium-based ammonia synthesis catalysts (vol 7, pg 4036, 2016) Reviewed

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

CHEMICAL SCIENCE   7 ( 8 )   5596 - 5596   2016

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

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

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

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

Tomofumi Tada, Kazunari Yoshizawa

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   17 ( 48 )   32099 - 32110   2015

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

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

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

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

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   16 ( 1 )   288 - 296   2014

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

Non-Equilibrium Thermal Transport Simulation of Conical Carbon Nanofibers Reviewed

Derek Ashley Thomas, Takahiro Yamamoto, Tomofumi Tada, Ssatoshi Watanabe

Transactions of Materials Research Society of Japan   38 ( 2 )   183 - 186   2013

Highly Conductive [3 x n] Gold-Ion Clusters Enclosed within Self-Assembled Cages Reviewed

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

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION   52 ( 24 )   6202 - 6205   2013

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

T. Tada, N. Watanabe

SOLID OXIDE FUEL CELLS 13 (SOFC-XIII)   57 ( 1 )   2437 - 2447   2013

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

Calculation of the electronic transport property of graphene on a SiO2 substrate

Kawano Taishi, Tada Tomofumi, Yamamoto Takahiro, Otani Minoru, Okada Susumu, Watanabe Satoshi

Abstract of annual meeting of the Surface Science of Japan   32   190 - 190   2012

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

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

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION   50 ( 25 )   5707 - 5710   2011

ナノスケール電気伝導ダイナミクスのシミュレーション Reviewed

渡邉 聡, 多田 朋史, 山本 貴博

ナノ学会会報   9   59 - 64   2011

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 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

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

Simulation for measurements of electric properties of surface nanostructures Reviewed

Satoshi Watanabe, Ryoji Suzuki, Tomofumi Tada, Hideomi Totsuka

FRONTIERS OF COMPUTATIONAL SCIENCE   119 - +   2007

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

Tada Tomofumi, Watanabe Satoshi

e-Journal of Surface Science and Nanotechnology   4   484 - 489   2006

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

Quantum transport effects in nanosized graphite sheets. II. Enhanced transport effects by heteroatoms

Tomofumi Tada, Kazunari Yoshizawa

Journal of Physical Chemistry B   107 ( 34 )   8789 - 8793   2003.8

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&gt;6

Yuriko Aoki, Tomofumi Tada, Yuuichi Orimoto

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

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

Y Aoki, T Tada, Y Orimoto

PHYSICAL REVIEW B   66 ( 19 )   2002.11

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

Tomofumi Tada, Yuriko Aoki

Physical Review B - Condensed Matter and Materials Physics   65 ( 11 )   1131131 - 1131134   2002.3

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

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

22aHA-10 First-principles non-equilibrium Green's function study on elementary voltages driven by single reactions in fuel cells

TADA Tomofumi, SUZUKI Shunpei, WATANABE Satoshi

Meeting abstracts of the Physical Society of Japan   66 ( 2 )   909 - 909   2011.8

26aWS-5 First-principles non-equilibrium Green's function study on elementary voltages driven by single reactions in fuel cells

TADA Tomofumi, WATANABE Satoshi

Meeting abstracts of the Physical Society of Japan   65 ( 2 )   881 - 881   2010.8

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   12   083017   2010.8

23aGL-7 Wave packet study on inelastic spin-flip current through a single molecular junction

TADA T., YAMAMOTO T., SASAOKA K., WATANABE S.

Meeting abstracts of the Physical Society of Japan   65 ( 1 )   960 - 960   2010.3

Theoretical Study of Quantum Interference Effects on Nanoscale Four-probe Measurements

TERASAWA Asako, TOBIMATSU Keiji, TADA Tomofumi, YAMAMOTO Takahiro, WATANABE Satoshi

Journal of the Surface Science Society of Japan   31 ( 8 )   374 - 379   2010

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

Tomofumi Tada, Satoshi Watanabe

JOURNAL OF PHYSICAL CHEMISTRY C   113 ( 41 )   17780 - 17786   2009.10

26pPSB-52 Theoretical study on dynamics and transport properties of a single molecular junction by molecular dynamics coupled with nonequilibrium Green's function method

Inazuka Daiki, Tawara Arihiro, Tada Tomofumi, Watanabe Satoshi

Meeting abstracts of the Physical Society of Japan   64 ( 2 )   830 - 830   2009.8

26pPSB-45 Theoretical Study on Solvent Effects in Current Characteristics of Molecular Bridge between Electrodes V

Tawara Arihiro, Tada Tomofumi, Watanabe Satoshi

Meeting abstracts of the Physical Society of Japan   64 ( 2 )   829 - 829   2009.8

25aYG-6 Quantum interference effect on multi-probe electron transport in nanowires and nanotubes

Terasawa A., Tobimatsu K., Tada T., Yamamoto T., Watanabe S.

Meeting abstracts of the Physical Society of Japan   64 ( 2 )   797 - 797   2009.8

26pPSB-57 Development of a multi-probe electronic transport simulator and simulation of four-probe measurements of carbon nanotubes

Tobimatsu K., Terasawa A., Yamamoto T., Tada T., Watanabe S.

Meeting abstracts of the Physical Society of Japan   64 ( 2 )   832 - 832   2009.8

26pPSB-51 Wave packet dynamics on inelastic spin-flip transport through a single molecular junction

TADA T., YAMAMOTO T., SASAOKA K., WATANABE S.

Meeting abstracts of the Physical Society of Japan   64 ( 2 )   830 - 830   2009.8

26pPSB-44 First-Principles Calculations on Conduction Property and Generation Process of Conduction Passes in Ag_2S Atomic Switch

Takagi Yuji, Wang Zhongchang, Gu Tingkun, Tada Tomofumi, Watanabe Satoshi

Meeting abstracts of the Physical Society of Japan   64 ( 2 )   828 - 828   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   80 ( 7 )   073409   2009.8

First principles calculations on electron conduction paths in solid electrolytes: Toward an understanding of the working mechanism of atomic switches

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

Nippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals   73 ( 8 )   577 - 582   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   2 ( 6 )   061402   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   79 ( 19 )   195436   2009.5

29pPSB-36 Ab-initio study on the electronic structures of Ni/H/YSZ triple phase boundary

TADA Tomofumi, KASAMATSU Shusuke, WATANABE Satoshi

Meeting abstracts of the Physical Society of Japan   64 ( 1 )   908 - 908   2009.3

29pPSB-17 Simulation of four-probe measurements based on density functional tight binding method III

Terasawa A., Tada T., Watanabe S.

Meeting abstracts of the Physical Society of Japan   64 ( 1 )   903 - 903   2009.3

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への応用

飛松啓司, 寺澤麻子, 山本貴博, 多田朋史, 渡邉聡

ナノ学会誌   8 ( 1 )   21   2009

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

Zhongchang Wang, Tingkun Gu, Tomofumi Tada, Satoshi Watanabe

APPLIED PHYSICS LETTERS   93 ( 15 )   152106   2008.10

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

Tomofumi Tada

PHYSICS LETTERS A   372 ( 44 )   6690 - 6693   2008.10

22pPSA-19 First Principles Simulation of Surface/Interface Effects on Ionic Conduction of Solid Oxide Material

Kasamatsu S., Tada T., Watanabe S.

Meeting abstracts of the Physical Society of Japan   63 ( 2 )   831 - 831   2008.8

22pPSA-37 Simulation of four-probe measurements based on density functional tight binding method II

Terasawa A., Tada T., Watanabe S.

Meeting abstracts of the Physical Society of Japan   63 ( 2 )   835 - 835   2008.8

22pPSA-28 Theoretical study on solvent effects in current characteristics of molecular bridge between electrodes IV

Tawara Arihiro, Tada Tomofumi, Watanabe Satoshi

Meeting abstracts of the Physical Society of Japan   63 ( 2 )   833 - 833   2008.8

Orbital views of the electron transport in molecular devices

Kazunari Yoshizawa, Tomofumi Tada, Aleksandar Staykov

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   130 ( 29 )   9406 - 9413   2008.7

25pTD-9 Simulation of four-probe measurements based on density functional tight binding method

Terasawa A., Tada T., Watanabe S.

Meeting abstracts of the Physical Society of Japan   63 ( 1 )   894 - 894   2008.2

26pRJ-4 Theoretical study on solvent effects in current characteristics of molecular bridge between electrodes III

Tawara Arihiro, Tada Tomofumi, Watanabe Satoshi

Meeting abstracts of the Physical Society of Japan   63 ( 1 )   904 - 904   2008.2

23aTD-3 Ab-initio study of forces acting on scanning probe of Kelvin probe force microscopy

Shibata S., Tada T., Watanabe S.

Meeting abstracts of the Physical Society of Japan   63 ( 1 )   859 - 859   2008.2

26pRJ-1 Ab initio non equilibrium Green's function study on NMR and hyperfine interactions of molecular junction

TADA Tomofumi, WATANABE Satoshi

Meeting abstracts of the Physical Society of Japan   63 ( 1 )   904 - 904   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   128 ( 1 )   014704   2008.1

Nonequilibrium quantum transport properties of a silver atomic switch

Zhongchang Wang, Takuya Kadohira, Tomofumi Tada, Satoshi Watanabe

NANO LETTERS   7 ( 9 )   2688 - 2692   2007.9

22pPSA-12 Ab initio study of the bias voltage dependence of the force between electrodes with a nanoscale gap

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

Meeting abstracts of the Physical Society of Japan   62 ( 2 )   934 - 934   2007.8

24aXB-3 Ab-initio study on metal/mixed conductor interface of atomic switch

TADA Tomofumi, WANG Zhongchang, GU Tingkun, WATANABE Satoshi

Meeting abstracts of the Physical Society of Japan   62 ( 2 )   960 - 960   2007.8

24aXK-4 Theoretical study on solvent effects in current characteristics of molecular bridge between electrodes II

Tawara Arihiro, Tada Tomofumi, Watanabe Satoshi

Meeting abstracts of the Physical Society of Japan   62 ( 2 )   963 - 963   2007.8

22pPSB-17 Development of Multi-Probe Transport Simulator Based on Density Functional Tight Binding Method

Terasawa A., Tada T., Watanabe S.

Meeting abstracts of the Physical Society of Japan   62 ( 2 )   948 - 948   2007.8

20aXA-2 Ab-initio calculations of domain structures in perovskite ferroelectrics

Tsujii Koji, Tada Tomofumi, Watanabe Satoshi

Meeting abstracts of the Physical Society of Japan   62 ( 1 )   963 - 963   2007.2

20aPS-60 Theoretical study on solvent effects in current characteristics of molecular bridge between electrodes

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

Meeting abstracts of the Physical Society of Japan   62 ( 1 )   909 - 909   2007.2

20pWH-5 Ab-initio Green's function study on STM-NMR simulation of molecular junction

TADA Tomofumi, WATANABE Satoshi

Meeting abstracts of the Physical Society of Japan   62 ( 1 )   916 - 916   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   428 ( 4-6 )   367 - 370   2006.9

25pPSB-12 Ab-initio Green's function study of NMR chemical shifts of molecular junction

TADA Tomofumi, WATANABE Satoshi

Meeting abstracts of the Physical Society of Japan   61 ( 2 )   750 - 750   2006.8

30aPS-7 First-Principles Study on the Separation and Bias-Voltage Dependences of the Force between Jellium Electrodes II

Nakamura Y., Kadohira T., Tada T., Watanabe S.

Meeting abstracts of the Physical Society of Japan   61 ( 1 )   895 - 895   2006.3

20aYE-12 Ab initio Green's function method for electrical transport in molecular wires

TADA Tomofumi, WATANABE Satoshi

Meeting abstracts of the Physical Society of Japan   60 ( 2 )   743 - 743   2005.8

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

M Kondo, T Tada, K Yoshizawa

CHEMICAL PHYSICS LETTERS   412 ( 1-3 )   55 - 59   2005.8

24aPS-165 2Computational study on stable structures and conductance of single benzene-dithiolate between Au electrodes

Tanibayashi S., Tada T., Watanabe S., Yoshizawa K.

Meeting abstracts of the Physical Society of Japan   60 ( 1 )   843 - 843   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   126 ( 43 )   14182 - 14189   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   126 ( 43 )   13908 - 13909   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   108 ( 42 )   9143 - 9149   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   121 ( 16 )   8050 - 8057   2004.10

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

T Tada, Y Aoki, A Imamura

MOLECULAR PHYSICS   102 ( 18 )   1891 - 1901   2004.9

Reverse exponential decay of electrical transmission in nanosized graphite sheets

T Tada, K Yoshizawa

JOURNAL OF PHYSICAL CHEMISTRY B   108 ( 23 )   7565 - 7572   2004.6

分子軌道理論による分子ナノワイヤーのコンダクタンス計算：DNA分子の電気伝導現象を中心に

多田朋史, 近藤正一, 吉澤一成

固体物理   39   289   2004

Molecular orbital interactions in the nanostar dendrimer

T Tada, D Nozaki, M Kondo, K Yoshizawa

JOURNAL OF PHYSICAL CHEMISTRY B   107 ( 51 )   14204 - 14210   2003.12

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

T Tada, M Kondo, K Yoshizawa

CHEMPHYSCHEM   4 ( 11 )   1256 - 1260   2003.11

Ab Initio calculation of structures of C_6H_4(SH)_2 (2) on Au(111) clusters

Tanibayashi S., Tada T., Watanabe S., Yoshizawa K.

Meeting abstracts of the Physical Society of Japan   58 ( 2 )   777 - 777   2003.8

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

Tomofumi Tada, Kazunari Yoshizawa

J. Phys. Chem. B   107 ( 34 )   8789 - 8793   2003

単一分子の量子輸送過程とフロンティア軌道

多田朋史, 吉澤一成

化学   58 ( 2 )   56   2003

Quantum transport effects in nanosized graphite sheets

T Tada, K Yoshizawa

CHEMPHYSCHEM   3 ( 12 )   1035 - 1037   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   66 ( 19 )   1 - 4   2002.1

解析的分子軌道法による高導電性分子性結晶の設計 -ab initio MO法に基づくアプローチ-

多田朋史, 青木百合子

高分子加工   51 ( 4 )   15 - 166   2002

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

Tomofumi Tada, Yuriko Aoki

Phys. Rev. B   65 ( 11 )   113113 - 113113-4   2002

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 

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 

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

T. Tada

Pacifichem2015 

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

High Performance Computing Chemistry (HPCC) -2015- 

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 

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

(S. Takemoto) and T. Tada

SOFC XIV 

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

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 

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 

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 

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 

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 

「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 

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 

「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 

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

T. Tada

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

BIT’s 2nd Annual Congress of Nanoscience and Nanotechnology 2012 

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? 

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 - 

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 - 

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

T. Tada T. Yamamoto and S. Watanabe

International conference of New science created by Materials with Nano Spaces 

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

T. Tada T. Yamamoto and S. Watanabe

Tsinghua-SNU-UT-2011Workshop Proceedings: 

「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 

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 

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 

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

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

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

Satsohi Watanabe Tomofumi Tada Tingkun Gu

The Ψk-2010 conference 

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

T. Tada and S. Watanabe

Psi K conference 2010 

「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 

「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 

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