Tokyo Institute of Technology   Visiting Professor

2019.4 - 2023.9

（国研）物質・材料研究機構   国際ナノアーキテクトニクス研究拠点(MANA)   MANA 主任研究者

2016.7 - 2023.3

National Institute for Materials Science   Research Center for Energy and Environmental Materials   Group Leader

2016.4 - 2025.3

Kyoto University

2016.4 - 2022.3

（国研）物質・材料研究機構   情報統合型物質・材料研究拠点(MI2I) 蓄電池材料グループ   サブグループリーダー

2015.7 - 2020.3

Kyoto University

2012.7 - 2016.3

（独）科学技術振興機構   「エネルギー高効率利用と相界面」領域   さきがけ研究者

2011.12 - 2015.3

（独）物質・材料研究機構   国際ナノアーキテクトニクス研究拠点(MANA)   グループリーダー

2011.4 - 2016.3

（独） 科学技術振興機構(JST)   「界面の構造と制御」領域   さきがけ研究者

2007.10 - 2011.3

（独）物質・材料研究機構   国際ナノアーキテクトニクス研究拠点(MANA)   独立研究者

2007.10 - 2011.3

The University of Tokyo   The Institute for Solid State Physics

2006.4 - 2006.9

ケンブリッジ大学   化学科   客員研究者

2003.10 - 2004.10

National Institute for Materials Science

2001.4 - 2007.9

科学技術庁 金属材料技術研究所   計算材料科学研究部   研究員

1998.4 - 2001.3

Simultaneous migration mechanism of Co-O couple toward spinel-like Co3O4 formation on Li CoO2 surfaces Reviewed

Huu Duc Luong, Zizhen Zhou, Yoshitaka Tateyama

Journal of Power Sources   641   236854   2025.3

Constant-Current Nonequilibrium Molecular Dynamics Approach for Accelerated Computation of Ionic Conductivity Including Ion-Ion Correlation Reviewed

Ryoma Sasaki, Yoshitaka Tateyama, Debra J. Searles

PRX Energy   4   013005   2025.2

Microstructure-controlled Li ion conductive oxide-based ceramic solid electrolytes supporting high current densities

Yoshitaka Tateyama

Electrochimica Acta   2025

Ion diffusion driven by dynamic lattice deformations in perovskite solid electrolytes

Bo Gao, Randy Jalem, Yoshitaka Tateyama

Journal of Materials Chemistry A   2025

Dual influence of protonation on Li-ion transport in garnet solid electrolytes: A first-principles study Reviewed

Feye-Feng Lu, Huu Duc Luong, Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama, Hong-Kang Tian

Journal of Power Sources   628   235906   2024.11

Proton Intercalation of Mo3Nb2O14 Anode for Aqueous Batteries

Kosuke Kawai, Yuta Igarashi, Seon Joon Jang, Koji Yazawa, Kazuma Gotoh, Jun Kikkawa, Atsuo Yamada, Yoshitaka Tateyama, Masashi Okubo

ECS Meeting Abstracts   2024.11

Proton Intercalation into an Open‐Tunnel Bronze Phase with Near‐Zero Volume Change

Kosuke Kawai, Seong‐Hoon Jang, Yuta Igarashi, Koji Yazawa, Kazuma Gotoh, Jun Kikkawa, Atsuo Yamada, Yoshitaka Tateyama, Masashi Okubo

Angewandte Chemie International Edition   2024.10

Predicting Room‐Temperature Conductivity of Na‐Ion Super Ionic Conductors with the Minimal Number of Easily‐Accessible Descriptors Reviewed

Seong‐Hoon Jang, Randy Jalem, Yoshitaka Tateyama

Advanced Energy and Sustainability Research   5   2400158   2024.10

LiNbO3 and LiTaO3 Coating Effects on the Interface of the LiCoO2 Cathode: A DFT Study of Li-Ion Transport

Zizhen Zhou, Huu Duc Luong, Bo Gao, Toshiyuki Momma, Yoshitaka Tateyama

ACS Applied Materials & Interfaces   2024.8

Computational discovery of stable Na-ion sulfide solid electrolytes with high conductivity at room temperature

Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama

Journal of Materials Chemistry A   2024

Data-Driven Cycle Life Prediction of Lithium Metal-Based Rechargeable Battery Based on Discharge/Charge Capacity and Relaxation Features

Si, Q., Matsuda, S., Yamaji, Y., Momma, T., Tateyama, Y.

Advanced Science   2024

Unified understanding and mitigation of detrimental phase transition in cobalt-free LiNiO₂

Konuma, I., Ikeda, N., Camp{\'e}on, B.D.L., Fujimura, H., Kikkawa, J., Luong, H.D., Tateyama, Y., Ugata, Y., Yonemura, M., Ishigaki, T., Aida, T., Yabuuchi, N.

Energy Storage Materials   66   2024

Glyme Solvent Decomposition on Spinel Cathode Surface in Magnesium Battery

Wenchong Zhou, Chenchao Xu, Bo Gao, Masanobu Nakayama, Shunsuke Yagi, Yoshitaka Tateyama

ACS Energy Letters   8 ( 10 )   4113 - 4118   2023.10

Theoretical Prediction and High-Pressure Synthesis of New LISICON-Type Solid-State Electrolyte Li_2.75[B_0.625P_0.125S_0.25]O_3.375

Masahito Ikeda, Randy Jalem, Gen Hasegawa, Naoaki Kuwata, Qiumin Liu, Takafumi Yamamoto, Kei Shigematsu, Yoshitaka Tateyama, Masaki Azuma

The Journal of Physical Chemistry C   2023.7

Exploration of Organic Cathode Active Materials with High Energy Densities for Li-Ion Batteries via First-Principles Calculations

Yoshitaka Tateyama, Akiko Kagatsume, Masaru Yao, Shoichi Matsuda, Kohei Uosaki

Journal of Physical Chemistry C   127 ( 27 )   12867 - 12873   2023.7

3．第一原理計算を基軸とした高イオン伝導度固体電解質のハイスループット探索と記述子抽出

Yoshitaka TATEYAMA, Seong-Hoon JANG, Randy JALEM

Denki Kagaku   91 ( 2 )   150 - 154   2023.6

Toward Improved Anodic Stability of Ether-Based Electrolytes for Rechargeable Magnesium Batteries

Toshihiko Mandai, Masaru Yao, Keitaro Sodeyama, Akiko Kagatsume, Yoshitaka Tateyama, Hiroaki Imai

The Journal of Physical Chemistry C   127 ( 22 )   10419 - 10433   2023.5

Lithium Ion Transport Environment by Molecular Vibrations in Ion‐Conducting Glasses

Hiroki Yamada, Koji Ohara, Satoshi Hiroi, Atsushi Sakuda, Kazutaka Ikeda, Takahiro Ohkubo, Kengo Nakada, Hirofumi Tsukasaki, Hiroshi Nakajima, Laszlo Temleitner, Laszlo Pusztai, Shunsuke Ariga, Aoto Matsuo, Jiong Ding, Takumi Nakano, Takuya Kimura, Ryo Kobayashi, Takeshi Usuki, Shuta Tahara, Koji Amezawa, Yoshitaka Tateyama, Shigeo Mori, Akitoshi Hayashi

ENERGY & ENVIRONMENTAL MATERIALS   2023.3

Microwave assisted preparation of LiFePO4/C coated LiMn1.6Ni0.4O4 for Li-ion batteries with superior electrochemical properties Reviewed

F.A. Vásquez, N.C. Rosero-Navarro, R. Jalem, A. Miura, Y. Goto, Y. Tateyama, J.A. Calderón, K. Tadanaga

Applied Materials Today   30   101697 - 101697   2023.2

Nonequilibrium molecular dynamics for accelerated computation of ion–ion correlated conductivity beyond Nernst–Einstein limitation

Sasaki, R., Gao, B., Hitosugi, T., Tateyama, Y.

npj Computational Materials   9 ( 1 )   2023

Evaluation of battery positive-electrode performance with simultaneous ab-initio calculations of both electronic and ionic conductivities

Luong, H.D., Xu, C., Jalem, R., Tateyama, Y.

Journal of Power Sources   569   2023

Multiobjective Solid Electrolyte Design of Tetragonal and Cubic Inverse-Perovskites for All-Solid-State Lithium-Ion Batteries by High-Throughput Density Functional Theory Calculations and AI-Driven Methods

Jalem, R., Tateyama, Y., Takada, K., Jang, S.-H.

Journal of Physical Chemistry C   127 ( 35 )   2023

Lithium dynamics at grain boundaries of β-Li₃PS₄ solid electrolyte

Jalem, R., Chandrappa, M.L.H., Qi, J., Tateyama, Y., Ong, S.P.

Energy Advances   2 ( 12 )   2023

First-Principles Study on the Interplay of Strain and State-of-Charge with Li-Ion Diffusion in the Battery Cathode Material LiCoO₂

Zhou, Z., Cazorla, C., Gao, B., Luong, H.D., Momma, T., Tateyama, Y.

ACS Applied Materials and Interfaces   15 ( 46 )   2023

EwaldSolidSolution: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions

Jang, S.-H., Jalem, R., Tateyama, Y.

Journal of Physical Chemistry A   127 ( 27 )   2023

High-Throughput Data-Driven Prediction of Stable High-Performance Na-Ion Sulfide Solid Electrolytes (vol 32, 2206036, 2022)

Seong-Hoon Jang, Yoshitaka Tateyama, Randy Jalem

ADVANCED FUNCTIONAL MATERIALS   32 ( 51 )   2022.12

Crystal Structure-Controlled Electrocatalysis on Iron-Based Oxides Toward Oxygen Evolution in Alkaline Media: Trend and Mechanism

Yuuki Sugawara, Keigo Kamata, Satomi Ueno, Atsushi Ishikawa, Eri Hayashi, Mitsuru Itoh, Yosuke Hamasaki, Yoshitaka Tateyama, Takeo Yamaguchi

ECS Meeting Abstracts   2022.10

Favorable Role of the Metal-Support Perimeter Region in Electrochemical NH₃Synthesis: A Density Functional Theory Study on Ru/BaCeO₃

Ishikawa, A., Murase, F., Tateyama, Y., Otomo, J.

ACS Omega   7 ( 30 )   2022.8

Tuning the Electronic, Ion Transport, and Stability Properties of Li-rich Manganese-based Oxide Materials with Oxide Perovskite Coatings: A First-Principles Computational Study

Zizhen Zhou, Dewei Chu, Bo Gao, Toshiyuki Momma, Yoshitaka Tateyama, Claudio Cazorla

ACS APPLIED MATERIALS & INTERFACES   14 ( 32 )   37009 - 37018   2022.8

Atomistic insight into the dopant impacts at the garnet Li7La3Zr2O12 solid electrolyte grain boundaries

Bo Gao, Randy Jalem, Yoshitaka Tateyama

JOURNAL OF MATERIALS CHEMISTRY A   10 ( 18 )   10083 - 10091   2022.5

Theoretical study on stability and ion transport property with halide doping of Na3SbS4 electrolyte for all-solid-state batteries

Randy Jalem, Bo Gao, Hong-Kang Tian, Yoshitaka Tateyama

JOURNAL OF MATERIALS CHEMISTRY A   10 ( 5 )   2235 - 2248   2022.2

On‐Surface Synthesis of Porphyrin‐Complex Multi‐Block Co‐Oligomers by Defluorinative Coupling

Shigeki Kawai, Atsushi Ishikawa, Shin‐ichiro Ishida, Takuya Yamakado, Yujing Ma, Kewei Sun, Yoshitaka Tateyama, Rémy Pawlak, Ernst Meyer, Shohei Saito, Atsuhiro Osuka

Angewandte Chemie International Edition   61 ( 3 )   2022.1

STEM-EELS Spectrum Imaging of an Aerosol-Deposited NASICON-Type LATP Solid Electrolyte and LCO Cathode Interface

Shunsuke Muto, Yuta Yamamoto, Miyuki Sakakura, Hong-Kang Tian, Yoshitaka Tateyama, Yasutoshi Iriyama

ACS APPLIED ENERGY MATERIALS   5 ( 1 )   98 - 107   2022.1

Computational Aspects of Surface and Interface of BDD Electrode

Tateyama, Y., Futera, Z., Ootani, Y., Iizuka, S., Anh, L.T.

Diamond Electrodes: Fundamentals and Applications   2022

Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery

Yong Youn, Bo Gao, Azusa Kamiyama, Kei Kubota, Shinichi Komaba, Yoshitaka Tateyama

npj Computational Materials   7 ( 1 )   2021.12

High-Pressure Synthesis and Lithium-Ion Conduction of Li4OBr2 Derivatives with a Layered Inverse-Perovskite Structure

Shogo Wakazaki, Qiumin Liu, Randy Jalem, Takumi Nishikubo, Yuki Sakai, Naoki Matsui, Guowei Zhao, Kota Suzuki, Kei Shigematsu, Takafumi Yamamoto, Ryoji Kanno, Hena Das, Yoshitaka Tateyama, Masaki Azuma

CHEMISTRY OF MATERIALS   33 ( 23 )   9194 - 9201   2021.12

Computational Investigation on the Role of Aliovalent Cation Dopants to the Na+ Ion Superionic Conductivity of Na3SbS4 Solid Electrolytes By Density Functional Theory Methods

Randy Jalem, Yoshitaka Tateyama

ECS Meeting Abstracts   2021.10

Remarkable electrochemical and ion-transport characteristics of magnesium-fluorinated alkoxyaluminate-diglyme electrolytes for magnesium batteries

Toshihiko Mandai, Yong Youn, Yoshitaka Tateyama

Materials Advances   2 ( 19 )   6283 - 6296   2021.10

Mixed-Salt Enhanced Chemical Vapor Deposition of Two-Dimensional Transition Metal Dichalcogenides

Shisheng Li, Yung-Chang Lin, Jinhua Hong, Bo Gao, Hong En Lim, Xu Yang, Song Liu, Yoshitaka Tateyama, Kazuhito Tsukagoshi, Yoshiki Sakuma, Kazu Suenaga, Takaaki Taniguchi

Chemistry of Materials   2021.9

Localized Graphitization on Diamond Surface as a Manifestation of Dopants

Francesca Celine I. Catalan, Le The Anh, Junepyo Oh, Emiko Kazuma, Norihiko Hayazawa, Norihito Ikemiya, Naoki Kamoshida, Yoshitaka Tateyama, Yasuaki Einaga, Yousoo Kim

Advanced Materials   2103250 - 2103250   2021.9

First-Principles DFT Study on Inverse Ruddlesden-Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+-Ion Batteries

Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Masanobu Nakayama

CHEMISTRY OF MATERIALS   33 ( 15 )   5859 - 5871   2021.8

Boron position-dependent surface reconstruction and electronic states of a boron-doped diamond(111) surfaces: an ab initio study

Le The Anh, Francesca Celine Catalan, Yousoo Kim, Yasuaki Einaga, Yoshitaka Tateyama

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   23 ( 29 )   15628 - 15634   2021.8

Tuning the performance of a Mg negative electrode through grain boundaries and alloying toward the realization of Mg batteries

Hong-Kang Tian, Randy Jalem, Masaki Matsui, Toshihiko Mandai, Hidetoshi Somekawa, Yoshitaka Tateyama

JOURNAL OF MATERIALS CHEMISTRY A   9 ( 27 )   15207 - 15216   2021.7

Peculiarly fast Li-ion conduction mechanism in a succinonitrile-based molecular crystal electrolyte: a molecular dynamics study

Ryoma Sasaki, Makoto Moriya, Yuki Watanabe, Kazunori Nishio, Taro Hitosugi, Yoshitaka Tateyama

JOURNAL OF MATERIALS CHEMISTRY A   9 ( 26 )   14897 - 14903   2021.7

Revealing Atomic-Scale Ionic Stability and Transport around Grain Boundaries of Garnet Li7La3Zr2O12 Solid Electrolyte

Bo Gao, Randy Jalem, Hong-Kang Tian, Yoshitaka Tateyama

Advanced Energy Materials   12 ( 3 )   2021.5

Tunable Doping of Rhenium and Vanadium into Transition Metal Dichalcogenides for Two‐Dimensional Electronics

Shisheng Li, Jinhua Hong, Bo Gao, Yung‐Chang Lin, Hong En Lim, Xueyi Lu, Jing Wu, Song Liu, Yoshitaka Tateyama, Yoshiki Sakuma, Kazuhito Tsukagoshi, Kazu Suenaga, Takaaki Taniguchi

Advanced Science   2004438 - 2004438   2021.4

Efficient Oxygen Evolution Electrocatalysis on CaFe2O4 and Its Reaction Mechanism

Yuuki Sugawara, Keigo Kamata, Atsushi Ishikawa, Yoshitaka Tateyama, Takeo Yamaguchi

ACS APPLIED ENERGY MATERIALS   4 ( 4 )   3057 - 3066   2021.4

Kinetic Control of the Li0.9Mn1.6Ni0.4O4 Spinel Structure with Enhanced Electrochemical Performance

F. A. Vásquez, N. C. Rosero-Navarro, A. Miura, R. Jalem, Y. Goto, M. Nagao, Y. Tateyama, K. Tadanaga, J. A. Calderón

ACS Applied Materials & Interfaces   13 ( 12 )   14056 - 14067   2021.3

A First-Principles Microkinetics for Homogeneous-Heterogeneous Reactions: Application to Oxidative Coupling of Methane Catalyzed by Magnesium Oxide

Ishikawa, A., Tateyama, Y.

ACS Catalysis   11 ( 5 )   2691 - 2700   2021.3

MgO-Template Synthesis of Extremely High Capacity Hard Carbon for Na-Ion Battery

Azusa Kamiyama, Kei Kubota, Daisuke Igarashi, Yong Youn, Yoshitaka Tateyama, Hideka Ando, Kazuma Gotoh, Shinichi Komaba

Angewandte Chemie - International Edition   60 ( 10 )   5114 - 5120   2021.3

Chemical stability of Li4PS4I solid electrolyte against hydrolysis

Marcela Calpa, Nataly Carolina Rosero-Navarro, Akira Miura, Randy Jalem, Yoshitaka Tateyama, Kiyoharu Tadanaga

Applied Materials Today   22   100918 - 100918   2021.3

First-Principles Study of Microscopic Electrochemistry at the LiCoO2 Cathode/LiNbO3 Coating/beta-Li3PS4 Solid Electrolyte Interfaces in an All-Solid-State Battery

Bo Gao, Randy Jalem, Yoshitaka Tateyama

ACS APPLIED MATERIALS & INTERFACES   13 ( 10 )   11765 - 11773   2021.3

Hybrid Functional Study of H-Abstraction from Methane by Li-Doped, Pristine and Stepped MgO(100) and MgO(110) Surfaces Reviewed

Ishikawa, A., Tateyama, Y.

Catalysis Letters   151 ( 3 )   627 - 633   2021

Effect of Interaction among Magnesium Ions, Anion, and Solvent on Kinetics of the Magnesium Deposition Process

Feilure Tuerxun, Kentaro Yamamoto, Toshihiko Mandai, Yoshitaka Tateyama, Koji Nakanishi, Tomoki Uchiyama, Toshiki Watanabe, Yusuke Tamenori, Kiyoshi Kanamura, Yoshiharu Uchimoto

JOURNAL OF PHYSICAL CHEMISTRY C   124 ( 52 )   28510 - 28519   2020.12

Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model

Hong-Kang Tian, Randy Jalem, Bo Gao, Yuta Yamamoto, Shunsuke Muto, Miyuki Sakakura, Yasutoshi Iriyama, Yoshitaka Tateyama

ACS APPLIED MATERIALS & INTERFACES   12 ( 49 )   54752 - 54762   2020.12

Ultrahigh Electrocatalytic Activity of an Iron-Based Bimetallic Oxide for Oxygen Evolution Reaction in Alkaline

Yuuki Sugawara, Keigo Kamata, Atsushi Ishikawa, Yoshitaka Tateyama, Takeo Yamaguchi

ECS Meeting Abstracts   2020.11

Comparative study on sulfide and oxide electrolyte interfaces with cathodes in all-solid-state battery via first-principles calculations

Yukihiro Okuno, Jun Haruyama, Yoshitaka Tateyama

ACS Applied Energy Materials   3 ( 11 )   11061 - 11072   2020.11

Critical Issues of Fluorinated Alkoxyborate-Based Electrolytes in Magnesium Battery Applications

Toshihiko Mandai, Yoshitaka Tateyama, Atsushi Ishikawa

ECS Meeting Abstracts   2020.11

(Invited) Theoretical Analysis of Microscopic Interface Ionics at Heterogeneous Solid-Solid Interfaces in Batteries

Yoshitaka Tateyama

ECS Meeting Abstracts   2020.11

Electron and Ion Modulation at the Nasicon Solid-Electrolyte/Electrode Interfaces at Static and Operating Conditions in All-Solid-State Batteries: A DFT Study

Hong-Kang Tian, Yoshitaka Tateyama, Randy Jalem, Bo Gao

ECS Meeting Abstracts   2020.11

First-Principles Calculation Study of Na⁺Superionic Conduction Mechanism in W- And Mo-Doped Na<inf>3</inf>SbS<inf>4</inf>Solid Electrolytes

Randy Jalem, Akitoshi Hayashi, Fumika Tsuji, Atsushi Sakuda, Yoshitaka Tateyama

Chemistry of Materials   32 ( 19 )   8373 - 8381   2020.10

First-Principles Study on the Cation-Dependent Electrochemical Stabilities in Li/Na/K Hydrate-Melt Electrolytes

Kasumi Miyazaki, Norio Takenaka, Eriko Watanabe, Yuki Yamada, Yoshitaka Tateyama, Atsuo Yamada

ACS APPLIED MATERIALS & INTERFACES   12 ( 38 )   42734 - 42738   2020.9

Significant Reduction in the Interfacial Resistance of Garnet-Type Solid Electrolyte and Lithium Metal by a Thick Amorphous Lithium Silicate Layer

Nataly Carolina Rosero-Navarro, Ryunosuke Kajiura, Randy Jalem, Yoshitaka Tateyama, Akira Miura, Kiyoharu Tadanaga

ACS Applied Energy Materials   3 ( 6 )   5533 - 5541   2020.6

Determining Factor on the Polarization Behavior of Magnesium Deposition for Magnesium Battery Anode Reviewed

Feilure Tuerxun, Kentaro Yamamoto, Masashi Hattori, Toshihiko Mandai, Koji Nakanishi, Ashu Choudhary, Yoshitaka Tateyama, Keitaro Sodeyama, Aiko Nakao, Tomoki Uchiyama, Masaki Matsui, Kazuki Tsuruta, Yusuke Tamenori, Kiyoshi Kanamura, Yoshiharu Uchimoto

ACS APPLIED MATERIALS & INTERFACES   12 ( 23 )   25775 - 25785   2020.6

Li-ion transport at the interface between a graphite anode and Li2CO3 solid electrolyte interphase:: Ab initio molecular dynamics study

Takeshi Baba, Keitaro Sodeyama, Yoshiumi Kawamura, Yoshitaka Tateyama

Physical Chemistry Chemical Physics   22 ( 19 )   10764 - 10774   2020.5

Surface-Dependent Stability of the Interface between Garnet Li₇La₃Zr₂O₁₂ and the Li Metal in the All-Solid-State Battery from First-Principles Calculations Reviewed

Gao, B., Jalem, R., Tateyama, Y.

ACS Applied Materials and Interfaces   12 ( 14 )   16350 - 16358   2020.4

What Is the Active Site for the Oxidative Coupling of Methane Catalyzed by MgO? A Metadynamics-Biased Ab Initio Molecular Dynamics Study Reviewed

Atsushi Ishikawa, Yoshitaka Tateyama

The Journal of Physical Chemistry C   124 ( 11 )   6054 - 6062   2020.3

Possible high-potential ilmenite type Na1MO3 (M = V-Ni) cathodes realized by dominant oxygen redox reaction

M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama

PHYSICAL REVIEW MATERIALS   4 ( 1 )   2020.1

Li⁺ Transport Mechanism at the Heterogeneous Cathode/Solid Electrolyte Interface in an All-Solid-State Battery via the First-Principles Structure Prediction Scheme Reviewed

Gao, B., Jalem, R., Ma, Y., Tateyama, Y.

Chemistry of Materials   32 ( 1 )   85 - 96   2020

On principal features of organic electrolyte molecules in lithium ion battery performance

Takao Tsuneda, Yoshitaka Tateyama

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   21 ( 41 )   22990 - 22998   2019.11

Theoretical picture of positive electrode-solid electrolyte interface in all-solid-state battery from electrochemistry and semiconductor physics viewpoints

Yoshitaka Tateyama, Bo Gao, Randy Jalem, Jun Haruyama

CURRENT OPINION IN ELECTROCHEMISTRY   17   149 - 157   2019.10

First-Principles Study on the Peculiar Water Environment in a Hydrate-Melt Electrolyte Reviewed

Kasumi Miyazaki, Norio Takenaka, Eriko Watanabe, Shota Iizuka, Yuki Yamada, Yoshitaka Tateyama, Atsuo Yamada

JOURNAL OF PHYSICAL CHEMISTRY LETTERS   10 ( 20 )   6301 - 6305   2019.10

Electrochemical properties of fluorinated boron-doped diamond electrodes via fluorine-containing plasma treatment

Chizu Yamaguchi, Keisuke Natsui, Shota Iizuka, Yoshitaka Tateyama, Yasuaki Einaga

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   21 ( 25 )   13788 - 13794   2019.7

Modifications in coordination structure of Mg[TFSA](2)-based supporting salts for high-voltage magnesium rechargeable batteries

Toshihiko Mandai, Kenji Tatesaka, Kenya Soh, Hyuma Masu, Ashu Choudhary, Yoshitaka Tateyama, Ryuta Ise, Hiroaki Imai, Tatsuya Takeguchi, Kiyoshi Kanamura

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   21 ( 23 )   12100 - 12111   2019.6

Interfacial Behavior of Magnesium Ions at Electrode/Electrolyte Interface during Magnesium Deposition Reaction Reviewed

Feilure Tuerxun, Masashi Hattori, Kentaro Yamamoto, Toshihiko Mandai, Masaki Matsui, Yoshitaka Tateyama, Tomoki Uchiyama, Tatsuya Takeguchi, Kiyoshi Kanamura, Yoshiharu Uchimoto

ECS Meeting Abstracts   {MA}2019-01 ( 2 )   388 - 388   2019.5

Combined Theoretical and Experimental Studies of Sodium Battery Materials Reviewed

Eriko Watanabe, Sai-Cheong Chung, Shin-ichi Nishimura, Yuki Yamada, Masashi Okubo, Keitaro Sodeyama, Yoshitaka Tateyama, Atsuo Yamada

CHEMICAL RECORD   19 ( 4 )   792 - 798   2019.4

Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches Reviewed

Ishikawa, A., Tateyama, Y.

Journal of Computational Chemistry   40 ( 20 )   1866   2019.4

Influence of Surface Orientation on Electrochemical Properties of Boron-Doped Diamond Reviewed

Ivandini Tribidasari A, Watanabe Takeshi, Matsui Takahiro, Ootani Yusuke, Iizuka Shota, Toyoshima Ryo, Kodama Hideki, Kondoh Hiroshi, Tateyama Yoshitaka, Einaga Yasuaki

JOURNAL OF PHYSICAL CHEMISTRY C   123 ( 9 )   5336 - 5344   2019.3

Computational Study on Possible High Potential Ilmenite Type Na1TMO3 (TM=3d, 4d Transition Metals) Cathodes Based on Oxygen Redox Reaction

M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama

ECS Meeting Abstracts   2019.2

Oxygen Redox Promoted by Na Excess and Covalency in Hexagonal and Monoclinic Na2-xRuO3 Polymorphs Reviewed

Assadi, M. H. N, Okubo, Masashi, Yamada, Atsuo, Tateyama, Yoshitaka

JOURNAL OF THE ELECTROCHEMICAL SOCIETY   166 ( 3 )   A5343 - A5348   2019.1

Structures, Electronic States, and Reactions at Interfaces between LiNi0.5Mn1.5O4 Cathode and Ethylene Carbonate Electrolyte: A First-Principles Study Reviewed

Yukihiro Okuno, Keisuke Ushirogata, Keitaro Sodeyama, Ganes Shukri, Yoshitaka Tateyama

JOURNAL OF PHYSICAL CHEMISTRY C   123 ( 4 )   2267 - 2277   2019.1

In-Situ Spectroscopic Study on the Surface Hydroxylation of Diamond Electrodes Reviewed

Seiji Kasahara, Taiga Ogose, Norihito Ikemiya, Takashi Yamamoto, Keisuke Natsui, Yasuyuki Yokota, Raymond A Wong, Shota Iizuka, Nagahiro Hoshi, Yoshitaka Tateyama, Yousoo Kim, Masashi Nakamura, Yasuaki Einaga

Anal. Chem.   91 ( 8 )   4980 - 4986   2019

Lithium-salt monohydrate melt: A stable electrolyte for aqueous lithium-ion batteries Reviewed

Ko, S., Yamada, Y., Miyazaki, K., Shimada, T., Watanabe, E., Tateyama, Y., Kamiya, T., Honda, T., Akikusa, J., Yamada, A.

Electrochemistry Communications   104   106488   2019

Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents

Atsushi Ishikawa, Keitaro Sodeyama, Yasuhiko Igarashi, Tomofumi Nakayama, Yoshitaka Tateyama, Masato Okada

Physical Chemistry Chemical Physics   21 ( 48 )   26399 - 26405   2019

A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data Reviewed

Randy Jalem, Masanobu Nakayama, Yusuke Noda, Tam Le, Ichiro Takeuchi, Yoshitaka Tateyama, Hisatsugu Yamazaki

Science and Technology of Advanced Materials   19 ( 1 )   231 - 242   2018.12

Dynamical Solvent Effects on the Charge and Reactivity of Ceria-Supported Pt Nanoclusters

Lucie Szabova, Matteo Farnesi Camellone, Fabio Negreiros Ribeiro, Vladimir Matolin, Yoshitaka Tateyama, Stefano Fabris

JOURNAL OF PHYSICAL CHEMISTRY C   122 ( 48 )   27507 - 27515   2018.12

Role of Coordination Structure of Magnesium Ions on Charge and Discharge Behavior of Magnesium Alloy Electrode Reviewed

Masashi Hattori, Kentaro Yamamoto, Masaki Matsui, Koji Nakanishi, Toshihiko Mandai, Ashu Choudhary, Yoshitaka Tateyama, Keitaro Sodeyama, Tomoki Uchiyama, Yuki Orikasa, Yusuke Tamenori, Tatsuya Takeguchi, Kiyoshi Kanamura, Yoshiharu Uchimoto

The Journal of Physical Chemistry C   122 ( 44 )   25204 - 25210   2018.10

Liquid electrolyte informatics using an exhaustive search with linear regression Reviewed

Keitaro Sodeyama, Yasuhiko Igarashi, Tomofumi Nakayama, Yoshitaka Tateyama, Masato Okada

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   20 ( 35 )   22585 - 22591   2018.9

カー・パリネロ分子動力学（CPMD）ワークショップ Reviewed

館山 佳尚

固体物理   53 ( 7 )   401 - 406   2018.7

First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NO _x Reduction Pathways Reviewed

Ishikawa, A., Tateyama, Y.

Journal of Physical Chemistry C   122 ( 30 )   17378 - 17388   2018.7

Bulk Hydroxylation and Effective Water Splitting by Highly Reduced Cerium Oxide: The Role of O Vacancy Coordination Reviewed

Filip Dvořák, Lucie Szabová, Viktor Johánek, Matteo Farnesi Camellone, Vitalii Stetsovych, Mykhailo Vorokhta, Andrii Tovt, Tomáš Skála, Iva Matolínová, Yoshitaka Tateyama, Josef Mysliveček, Stefano Fabris, Vladimír Matolín

ACS Catalysis   8 ( 5 )   4354 - 4363   2018.5

ホウ素ドープダイヤモンド電極界面反応の理論計算 Invited Reviewed

館山 佳尚

NEW DIAMOND   34 ( 2 )   13 - 15   2018.4

Fire-extinguishing organic electrolytes for safe batteries Reviewed

Jianhui Wang, Yuki Yamada, Keitaro Sodeyama, Eriko Watanabe, Koji Takada, Yoshitaka Tateyama, Atsuo Yamada

Nature Energy   3 ( 1 )   22 - 29   2018.1

Oxygen redox in hexagonal layered Na: XTMO3 (TM = 4d elements) for high capacity Na ion batteries Reviewed

M. H.N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama

Journal of Materials Chemistry A   6 ( 8 )   3747 - 3753   2018

First-Principles Study of Electron Injection and Defects at the TiO2/CH3NH3PbI3 Interface of Perovskite Solar Cells Reviewed

Jun Haruyama, Keitaro Sodeyama, Ikutaro Hamada, Liyuan Han, Yoshitaka Tateyama

JOURNAL OF PHYSICAL CHEMISTRY LETTERS   8 ( 23 )   5840 - 5847   2017.12

コラム CPMDおよびstat-CPMD Reviewed

館山 佳尚

固体物理   52 ( 621 )   616 - 616   2017.11

Surface Hydrogenation of Boron-Doped Diamond Electrodes by Cathodic Reduction Reviewed

Seiji Kasahara, Keisuke Natsui, Takeshi Watanabe, Yasuyuki Yokota, Yousoo Kim, Shota Iizuka, Yoshitaka Tateyama, Yasuaki Einaga

ANALYTICAL CHEMISTRY   89 ( 21 )   11341 - 11347   2017.11

2次電池の固液界面・電解液反応の第一原理サンプリング解析 Invited Reviewed

館山 佳尚, 袖山 慶太郎, 後瀉敬介, 奥野幸洋

固体物理   52 ( 11 )   605 - 615   2017.11

Unusual Passivation Ability of Superconcentrated Electrolytes toward Hard Carbon Negative Electrodes in Sodium-Ion Batteries Reviewed

Koji Takada, Yuki Yamada, Eriko Watanabe, Jianhui Wang, Keitaro Sodeyama, Yoshitaka Tateyama, Kazuhisa Hirata, Takeo Kawase, Atsuo Yamada

ACS APPLIED MATERIALS & INTERFACES   9 ( 39 )   33802 - 33809   2017.10

Atomic Structures and Electronic States at the surfaces and interfaces of CH₃NH₃PbI₃ Perovskite

Haruyama, J., Sodeyama, K., Tateyama, Y.

Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications   165 - 182   2017.7

Enhanced Li-Ion Accessibility in MXene Titanium Carbide by Steric Chloride Termination Reviewed

Satoshi Kajiyama, Lucie Szabova, Hiroki Iinuma, Akira Sugahara, Kazuma Gotoh, Keitaro Sodeyama, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada

ADVANCED ENERGY MATERIALS   7 ( 9 )   1601873   2017.5

Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon Reviewed

Makito Takagi, Tetsuya Taketsugu, Hiori Kino, Yoshitaka Tateyama, Kiyoyuki Terakura, Satoshi Maeda

PHYSICAL REVIEW B   95 ( 18 )   2017.5

Cation Mixing Properties toward Co Diffusion at the LiCoO2 Cathode/Sulfide Electrolyte Interface in a Solid-State Battery Reviewed

Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama

ACS APPLIED MATERIALS & INTERFACES   9 ( 1 )   286 - 292   2017.1

The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics Reviewed

Martin Callsen, Keitaro Sodeyama, Zdenek Futera, Yoshitaka Tateyama, Ikutaro Hamada

JOURNAL OF PHYSICAL CHEMISTRY B   121 ( 1 )   180 - 188   2017.1

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO 3 perovskite under strain conditions Reviewed

Marco Fronzi, Yoshitaka Tateyama, Nicola Marzari, Michael Nolan, Enrico Traversa

Materials for Renewable and Sustainable Energy   5 ( 4 )   2016.11

A Study on Electrolytic Corrosion of Boron-Doped Diamond Electrodes when Decomposing Organic Compounds Reviewed

Takeshi Kashiwada, Takeshi Watanabe, Yusuke Ootani, Yoshitaka Tateyama, Yasuaki Einaga

ACS APPLIED MATERIALS & INTERFACES   8 ( 42 )   28299 - 28305   2016.10

Catalytic Proton Dynamics at the Water/Solid Interface of Ceria-Supported Pt Clusters Reviewed

Matteo Farnesi Camellone, Fabio Negreiros Ribeiro, Lucie Szabova, Yoshitaka Tateyama, Stefano Fabris

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   138 ( 36 )   11560 - 11567   2016.9

Hydrate-melt electrolytes for high-energy-density aqueous batteries Reviewed

Yuki Yamada, Kenji Usui, Keitaro Sodeyama, Seongjae Ko, Yoshitaka Tateyama, Atsuo Yamada

NATURE ENERGY   1 ( 10 )   2016.8

First-principles study on the cosensitization effects of Ru and squaraine dyes on a TiO2 surface Reviewed

Yusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama

SURFACE SCIENCE   649   66 - 71   2016.7

Superconcentrated electrolytes for a high-voltage lithium-ion battery Reviewed

Jianhui Wang, Yuki Yamada, Keitaro Sodeyama, Ching Hua Chiang, Yoshitaka Tateyama, Atsuo Yamada

NATURE COMMUNICATIONS   7 ( 1 )   2016.6

Life of superoxide in aprotic Li-O-2 battery electrolytes: simulated solvent and counter-ion effects Reviewed

J. Scheers, D. Lidberg, K. Sodeyama, Z. Futera, Y. Tateyama

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   18 ( 15 )   9961 - 9968   2016.4

Sodium-Ion Intercalation Mechanism in MXene Nanosheets Reviewed

Satoshi Kajiyama, Lucie Szabova, Keitaro Sodeyama, Hiroki Iinuma, Ryohei Morita, Kazuma Gotoh, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada

ACS NANO   10 ( 3 )   3334 - 3341   2016.3

Surface Properties of CH3NH3PbI3 for Perovskite Solar Cells Reviewed

Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama

ACCOUNTS OF CHEMICAL RESEARCH   49 ( 3 )   554 - 561   2016.3

Decomposition of the fluoroethylene carbonate additive and the glue effect of lithium fluoride products for the solid electrolyte interphase: an ab initio study Reviewed

Yukihiro Okuno, Keisuke Ushirogata, Keitaro Sodeyama, Yoshitaka Tateyama

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   18 ( 12 )   8643 - 8653   2016.3

First-Principles Study of Co Diffusion at LiCoO₂/Sulfide Electrolyte Interfaces in All-Solid-State Li-Ion Batteries

Haruyama Jun, Sodeyama Keitaro, Takada Kazunori, Tateyama Yoshitaka

Meeting Abstracts of the Physical Society of Japan   71   2414 - 2414   2016

22aBH-13 First-Principles Study of Ion Diffusion Barrier in Photo-Absorbing Layer Materials for Perovskite Solar Cells

Haruyama J., Sodeyama K., Han L., Tateyama Y.

Meeting Abstracts of the Physical Society of Japan   71   1635 - 1635   2016

Verification of adiabatic-state mixing throughout the Ehrenfest dynamics using TDDFT

Miyamoto Yoshiyuki, Tateyama Yoshitaka

Meeting Abstracts of the Physical Society of Japan   71   2679 - 2679   2016

Conservation of the pure adiabatic state in Ehrenfest dynamics of the photoisomerization of molecules Reviewed

Yoshiyuki Miyamoto, Yoshitaka Tateyama, Norihisa Oyama, Takahisa Ohno

SCIENTIFIC REPORTS   5   18220-1 - 18220-9   2015.12

Corrosion Prevention Mechanism of Aluminum Metal in Superconcentrated Electrolytes Reviewed

Yuki Yamada, Ching Hua Chiang, Keitaro Sodeyama, Jianhui Wang, Yoshitaka Tateyama, Atsuo Yamada

CHEMELECTROCHEM   2 ( 11 )   1687 - 1694   2015.11

Cover Picture: Corrosion Prevention Mechanism of Aluminum Metal in Superconcentrated Electrolytes (ChemElectroChem 11/2015) Reviewed

Yuki Yamada, Ching Hua Chiang, Keitaro Sodeyama, Jianhui Wang, Yoshitaka Tateyama, Atsuo Yamada

ChemElectroChem   2 ( 11 )   1625   2015.10

Investigating crystalline-polarity-dependent electronic structures of GaN by hard x-ray photoemission and ab-initio calculations Reviewed

Takeo Ohsawa, Shigenori Ueda, Motohiro Suzuki, Yoshitaka Tateyama, Jesse R. Williams, Naoki Ohashi

APPLIED PHYSICS LETTERS   107 ( 17 )   171604   2015.10

First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers Reviewed

Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   137 ( 32 )   10048 - 10051   2015.8

Recent Progress in Interfacial Nanoarchitectonics in Solid-State Batteries Reviewed

Kazunori Takada, Narumi Ohta, Yoshitaka Tateyama

JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS   25 ( 2 )   205 - 213   2015.3

Water Adsorption and Dissociation at Metal-Supported Ceria Thin Films: Thickness and Interface-Proximity Effects Studied with DFT plus U Calculations Reviewed

Lucie Szabova, Yoshitaka Tateyama, Vladimir Matolin, Stefano Fabris

JOURNAL OF PHYSICAL CHEMISTRY C   119 ( 5 )   2537 - 2544   2015.2

Possibility of NCS Group Anchor for Ru Dye Adsorption to Anatase TiO2(101) Surface: A Density Functional Theory Investigation Reviewed

Yusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama

JOURNAL OF PHYSICAL CHEMISTRY C   119 ( 1 )   234 - 241   2015.1

Stable Surface Structures and Electronic Properties on Methylammonium Lead Iodide for Perovskite Solar Cell Sensitizer

Haruyama Jun, Sodeyama Keitaro, Han Liyuan, Tateyama Yoshitaka

Abstract of annual meeting of the Surface Science of Japan   35   228 - 228   2015

22aAB-10 Stable Structures and Electronic Properties on Methylammonium Lead Iodide Surfaces for Perovskite Solar Cells

Haruyama J., Sodeyama K., Han L., Tateyama Y.

Meeting Abstracts of the Physical Society of Japan   70   2591 - 2591   2015

Near-Shore Aggregation Mechanism of Electrolyte Decomposition Products to Explain Solid Electrolyte Interphase Formation Reviewed

Keisuke Ushirogata, Keitaro Sodeyama, Zdenek Futera, Yoshitaka Tateyama, Yukihiro Okunoa

JOURNAL OF THE ELECTROCHEMICAL SOCIETY   162 ( 14 )   A2670 - A2678   2015

A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics Reviewed

Ryota Jono, Yoshitaka Tateyama, Koichi Yamashita

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   17 ( 40 )   27103 - 27108   2015

24pAF-10 Double QM/MM method for donor-acceptor electron transfer

Tateyama Y., Futera Z., Sodeyama K.

Meeting Abstracts of the Physical Society of Japan   70   3201 - 3201   2015

First Principles Calculation Study on Surfaces and Water Interfaces of Boron-Doped Diamond Reviewed

Zdenek Futera, Takeshi Watanabe, Yasuaki Einaga, Yoshitaka Tateyama

JOURNAL OF PHYSICAL CHEMISTRY C   118 ( 38 )   22040 - 22052   2014.9

Termination Dependence of Tetragonal CH3NH3PbI3 Surfaces for Perovskite Solar Cells Reviewed

Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama

JOURNAL OF PHYSICAL CHEMISTRY LETTERS   5 ( 16 )   2903 - 2909   2014.8

Acetonitrile Solution Effect on Ru N749 Dye Adsorption and Excitation at TiO2 Anatase Interface Reviewed

Yoshitaka Tateyama, Masato Sumita, Yusuke Ootani, Koharu Aikawa, Ryota Jono, Liyuan Han, Keitaro Sodeyama

JOURNAL OF PHYSICAL CHEMISTRY C   118 ( 30 )   16863 - 16871   2014.7

Space-Charge Layer Effect at Interface between Oxide Cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery Reviewed

Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Kazunori Takada, Yoshitaka Tateyama

CHEMISTRY OF MATERIALS   26 ( 14 )   4248 - 4255   2014.7

Sacrificial Anion Reduction Mechanism for Electrochemical Stability Improvement in Highly Concentrated Li-Salt Electrolyte Reviewed

Keitaro Sodeyama, Yuki Yamada, Koharu Aikawa, Atsuo Yamada, Yoshitaka Tateyama

JOURNAL OF PHYSICAL CHEMISTRY C   118 ( 26 )   14091 - 14097   2014.7

Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries Reviewed

Yuki Yamada, Keizo Furukawa, Keitaro Sodeyama, Keisuke Kikuchi, Makoto Yaegashi, Yoshitaka Tateyama, Atsuo Yamada

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   136 ( 13 )   5039 - 5046   2014.4

Chiral Guest Binding as a Probe of Macrocycle Dynamics and Tautomerism in a Conjugated Tetrapyrrole Reviewed

Jan Labuta, Zdenek Futera, Shinsuke Ishihara, Hana Kourilova, Yoshitaka Tateyama, Katsuhiko Ariga, Jonathan P. Hill

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   136 ( 5 )   2112 - 2118   2014.2

全固体電池内のLiCoO2/LiNbO3/Li3PS4界面におけるLiイオン空間電荷層のDFT+U計算

春山 潤, 袖山 慶太郎, 高田 和典, 館山 佳尚

表面科学学術講演会要旨集   34   70 - 70   2014

A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution Reviewed

Zdenek Futera, Keitaro Sodeyama, Jaroslav V. Burda, Yasuaki Einaga, Yoshitaka Tateyama

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   16 ( 36 )   19530 - 19539   2014

Arylpyrrole oligomers as tunable anion receptors Reviewed

Wim Van Rossom, Tatyana G. Terentyeva, Keitaro Sodeyama, Yoshitaka Matsushita, Yoshitaka Tateyama, Katsuhiko Ariga, Jonathan P. Hill

ORGANIC & BIOMOLECULAR CHEMISTRY   12 ( 29 )   5492 - 5499   2014

Hydrogen-enhanced vacancy embrittlement of grain boundaries in iron Reviewed

Hiroyoshi Momida, Yusuke Asari, Yoshimichi Nakamura, Yoshitaka Tateyama, Takahisa Ohno

PHYSICAL REVIEW B   88 ( 14 )   2013.10

Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules Reviewed

Tomoki Kobori, Keitaro Sodeyama, Takao Otsuka, Yoshitaka Tateyama, Shinji Tsuneyuki

JOURNAL OF CHEMICAL PHYSICS   139 ( 9 )   094113   2013.9

A near-infrared cis-configured squaraine Co-sensitizer for high-efficiency dye-sensitized solar cells Reviewed

Chuanjiang Qin, Youhei Numata, Shufang Zhang, Ashraful Islam, Xudong Yang, Keitaro Sodeyama, Yoshitaka Tateyama, Liyuan Han

Advanced Functional Materials   23 ( 30 )   3782 - 3789   2013.8

Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery Reviewed

Keisuke Ushirogata, Keitaro Sodeyama, Yukihiro Okuno, Yoshitaka Tateyama

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   135 ( 32 )   11967 - 11974   2013.8

High performance organic field-effect transistors based on single-crystal microribbons and microsheets of solution-processed dithieno[3,2-b:2′, 3′-d]thiophene derivatives Reviewed

Yu Seok Yang, Takuma Yasuda, Hayato Kakizoe, Hiroyuki Mieno, Hiori Kino, Yoshitaka Tateyama, Chihaya Adachi

Chemical Communications   49 ( 58 )   6483 - 6485   2013.7

Amplification of Conformational Effects via tert-Butyl Groups: Hexa-tert-butyl Decacyclene on Cu(100) at Room Temperature Reviewed

Greg Pawin, Adam Z. Stieg, Catherine Skibo, Maricarmen Grisolia, Reto R. Schilittler, Veronique Langlais, Yoshitaka Tateyama, Christian Joachim, James K. Gimzewski

LANGMUIR   29 ( 24 )   7309 - 7317   2013.6

β-Cyclodextrin-crosslinked alginate gel for patient-controlled drug delivery systems: Regulation of host-guest interactions with mechanical stimuli Reviewed

Hironori Izawa, Kohsaku Kawakami, Masato Sumita, Yoshitaka Tateyama, Jonathan P. Hill, Katsuhiko Ariga

Journal of Materials Chemistry B   1 ( 16 )   2155 - 2161   2013.4

Nanoporous Carbon Sensor with Cage-in-Fiber Structure: Highly Selective Aniline Adsorbent toward Cancer Risk Management Reviewed

Yasuhiro Kosaki, Hironori Izawa, Shinsuke Ishihara, Kohsaku Kawakami, Masato Sumita, Yoshitaka Tateyama, Qingmin Ji, Venkata Krishnan, Shunichi Hishita, Yusuke Yamauchi, Jonathan P. Hill, Ajayan Vinu, Seimei Shiratori, Katsuhiko Ariga

ACS APPLIED MATERIALS & INTERFACES   5 ( 8 )   2930 - 2934   2013.4

Unusually stable similar to 100-fold reversible and instantaneous swelling of inorganic layered materials Reviewed

Fengxia Geng, Renzhi Ma, Akira Nakamura, Kosho Akatsuka, Yasuo Ebina, Yusuke Yamauchi, Nobuyoshi Miyamoto, Yoshitaka Tateyama, Takayoshi Sasaki

NATURE COMMUNICATIONS   4 ( 1 )   2013.3

Micrometer-level naked-eye detection of caesium particulates in the solid state Reviewed

Taizo Mori, Masaaki Akamatsu, Ken Okamoto, Masato Sumita, Yoshitaka Tateyama, Hideki Sakai, Jonathan P. Hill, Masahiko Abe, Katsuhiko Ariga

SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS   14 ( 1 )   015002   2013.2

Electronic structure of acetonitrile adsorbed on the anatase TiO2 (101) surface Reviewed

Masato Sumita, Keitaro Sodeyama, Ryota Jono, Liyuan Han, Yoshitaka Tateyama

CHEMICAL PHYSICS LETTERS   556   225 - 229   2013.1

Substitution effects of Ru-terpyridyl complexes on photovoltaic and carrier transport properties in dye-sensitized solar cells Reviewed

Youhei Numata, Ashraful Islam, Keitaro Sodeyama, Zhen-Hua Chen, Yoshitaka Tateyama, Liyuan Han

JOURNAL OF MATERIALS CHEMISTRY A   1 ( 36 )   11033 - 11042   2013

Redox Reaction Mechanisms with Non-triiodide Mediators in Dye-Sensitized Solar Cells by Redox Potential Calculations Reviewed

Ryota Jono, Masato Sumita, Yoshitaka Tateyama, Koichi Yamashita

JOURNAL OF PHYSICAL CHEMISTRY LETTERS   3 ( 23 )   3581 - 3584   2012.12

Ab initio investigation of defect formation at ZrO 2-CeO 2 interfaces Reviewed

Marco Fronzi, Silvia Cereda, Yoshitaka Tateyama, Alessandro De Vita, Enrico Traversa

Physical Review B - Condensed Matter and Materials Physics   86 ( 8 )   2012.8

Ab initio investigation of defect formation at ZrO2-CeO2 interfaces Reviewed

Marco Fronzi, Silvia Cereda, Yoshitaka Tateyama, Alessandro De Vita, Enrico Traversa

PHYSICAL REVIEW B   86 ( 8 )   2012.8

第一原理計算による光触媒系TiO2/H2O界面の原子スケール解析 Reviewed

館山 佳尚

表面科学   33 ( 6 )   345 - 350   2012.6

A New Factor Affecting the Performance of Dye-Sensitized Solar Cells in the Presence of 4-tert-Butylpyridine Reviewed

Kun Zhang, Shufang Zhang, Keitaro Sodeyama, Xudong Yang, Han Chen, Masatoshi Yanagida, Yoshitaka Tateyama, Liyuan Han

APPLIED PHYSICS EXPRESS   5 ( 4 )   042303   2012.4

Protonated Carboxyl Anchor for Stable Adsorption of Ru N749 Dye (Black Dye) on a TiO2 Anatase (101) Surface Reviewed

Keitaro Sodeyama, Masato Sumita, Conn O'Rourke, Umberto Terranova, Ashraful Isam, Liyuan Han, David R. Bowler, Yoshitaka Tateyama

JOURNAL OF PHYSICAL CHEMISTRY LETTERS   3 ( 4 )   472 - 477   2012.2

Chemical soldering toward single molecule devices

大川 祐司, 館山 佳尚, 青野 正和

工業材料   60 ( 1 )   12 - 13   2012.1

First-principles calculation analysis of redox processes at solid-liquid interfaces

Tateyama Yoshitaka

Abstract of annual meeting of the Surface Science of Japan   32   253 - 253   2012

Water Contamination Effect on Liquid Acetonitrile/TiO2 Anatase (101) Interface for Durable Dye-Sensitized Solar Cell Reviewed

Masato Sumita, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama

JOURNAL OF PHYSICAL CHEMISTRY C   115 ( 40 )   19849 - 19855   2011.10

Introduction: Chemical Soldering?!

大川 祐司, 館山 佳尚, 青野 正和

化学   66 ( 9 )   28 - 30   2011.9

Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane Reviewed

Masato Sumita, Kazuya Saito, Yoshitaka Tateyama

COMPUTATIONAL AND THEORETICAL CHEMISTRY   969 ( 1-3 )   44 - 52   2011.8

Chemical Wiring and Soldering toward All-Molecule Electronic Circuitry Reviewed

Yuji Okawa, Swapan K. Mandal, Chunping Hu, Yoshitaka Tateyama, Stefan Goedecker, Shigeru Tsukamoto, Tsuyoshi Hasegawa, James K. Gimzewski, Masakazu Aono

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   133 ( 21 )   8227 - 8233   2011.6

ZrO 2-CeO 2 interface properties: A first principle investigation Reviewed

M. Fronzi, A. De Vita, Y. Tateyama, E. Traversa

ECS Transactions   35 ( 2 )   1203 - 1210   2011

Proton diffusion in anhydrous nafion-blend membrane for high temperature PEFCs Reviewed

Y. Tanaka, J. D. Kim, Y. Tateyama, J. Inoue, N. Kojima, K. Jimura, S. Hayashi, M. S. Jun, T. Mori, T. Ohno

ECS Transactions   35 ( 32 )   107 - 113   2011

Conjugation of organic-metallic hybrid polymers and calf-thymus DNA Reviewed

Jinghua Li, Zdenek Futera, Hongfang Li, Yoshitaka Tateyama, Masayoshi Higuchi

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   13 ( 11 )   4839 - 4841   2011

Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework Reviewed

Chunping Hu, Osamu Sugino, Hirotoshi Hirai, Yoshitaka Tateyama

PHYSICAL REVIEW A   82 ( 6 )   2010.12

Interface Water on TiO2 Anatase (101) and (001) Surfaces: First-Principles Study with TiO2 Slabs Dipped in Bulk Water Reviewed

Masato Sumita, Chunping Hu, Yoshitaka Tateyama

JOURNAL OF PHYSICAL CHEMISTRY C   114 ( 43 )   18529 - 18537   2010.11

On the Role of Ascorbic Acid in the Synthesis of Single-Crystal Hyperbranched Platinum Nanostructures Reviewed

Liang Wang, Chunping Hu, Yoshihiro Nemoto, Yoshitaka Tateyama, Yusuke Yamauchi

CRYSTAL GROWTH & DESIGN   10 ( 8 )   3454 - 3460   2010.8

Giant electric double-layer capacitance of heavily boron-doped diamond electrode Reviewed

Takeshi Watanabe, Tomoko K. Shimizu, Yoshitaka Tateyama, Yousoo Kim, Maki Kawai, Yasuaki Einaga

DIAMOND AND RELATED MATERIALS   19 ( 7-9 )   772 - 777   2010.7

First-principles simulation of redox reactions Reviewed

館山 佳尚

金属   80 ( 2 )   121 - 126   2010.2

Connecting single conductive polymers to a single functional molecule Reviewed

Yuji Okawa, Swapan K. Mandal, Chunping Hu, Yoshitaka Tateyama, Stefan Goedecker, Shigeru Tsukamoto, Tsuyoshi Hasegawa, Masakazu Aono

2010 10th IEEE Conference on Nanotechnology, NANO 2010   940 - 943   2010

All-electron calculation of nonadiabatic couplings from time-dependent density functional theory: Probing with the Hartree-Fock exact exchange Reviewed

Chunping Hu, Osamu Sugino, Yoshitaka Tateyama

JOURNAL OF CHEMICAL PHYSICS   131 ( 11 )   114101   2009.9

Preparation and Optical Properties of Fullerene/Ferrocene Hybrid Hexagonal Nanosheets and Large-Scale Production of Fullerene Hexagonal Nanosheets Reviewed

Takatsugu Wakahara, Marappan Sathish, Kun'ichi Miyazawa, Chunping Hu, Yoshitaka Tateyama, Yoshihiro Nemoto, Toshio Sasaki, Osamu Ito

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   131 ( 29 )   9940 - 9944   2009.7

Calculation of atomic excitation energies by time-dependent density functional theory within a modified linear response Reviewed

Chunping Hu, Osamu Sugino, Yoshitaka Tateyama

JOURNAL OF PHYSICS-CONDENSED MATTER   21 ( 6 )   2009.2

Excited State Carbene Formation from UV Irradiated Diazomethane Reviewed

Hosik Lee, Yoshiyuki Miyamoto, Yoshitaka Tateyama

JOURNAL OF ORGANIC CHEMISTRY   74 ( 2 )   562 - 567   2009.1

Theoretical study of the initial oxidation processes on the Si(001) Reviewed

N. Takahashi, Y. Nakamura, J. Nara, Y. Tateyama, T. Uda, T. Ohno

SURFACE SCIENCE   602 ( 3 )   768 - 777   2008.2

Free energy calculation of water addition coupled to reduction of aqueous RuO4- Reviewed

Yoshitaka Tateyama, Jochen Blumberger, Takahisa Ohno, Michiel Sprik

JOURNAL OF CHEMICAL PHYSICS   126 ( 20 )   204506   2007.5

Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene Reviewed

Y Tateyama, N Oyama, T Ohno, Y Miyamoto

JOURNAL OF CHEMICAL PHYSICS   124 ( 12 )   124507   2006.3

Ab initio molecular dynamics simulation of redox reactions in solution Reviewed

J Blumberger, Y Tateyama, M Sprik

COMPUTER PHYSICS COMMUNICATIONS   169 ( 1-3 )   256 - 261   2005.7

Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes Reviewed

Y Tateyama, J Blumberger, M Sprik, Tavernelli, I

JOURNAL OF CHEMICAL PHYSICS   122 ( 23 )   234505   2005.6

Theoretical study on hydrogen reaction processes on H/Si(001) surface Reviewed

N Takahashi, J Nara, T Uda, Y Nakamura, Y Tateyama, T Ohno

APPLIED SURFACE SCIENCE   244 ( 1-4 )   190 - 194   2005.5

Hydrogen-promoted grain boundary embrittlement and vacancy activity in metals: Insights from ab initio total energy calculatons Reviewed

Wen-Tong Geng, Arthur J. Freeman, Gregory B. Olson, Yoshitaka Tateyama, Takahisa Ohno

Materials Transactions   46 ( 4 )   756 - 760   2005.4

NA

大野 隆央, 館山 佳尚

ふぇらむ   9 ( 12 )   920 - 921   2004.12

Stability and clusterization of hydrogen-vacancy complexes in α-Fe: An ab initio study

Yoshitaka Tateyama, Takahisa Ohno

Physical Review B - Condensed Matter and Materials Physics   67 ( 17 )   1741051 - 17410510   2003.5

Stability and clusterization of hydrogen-vacancy complexes in alpha-Fe: An ab initio study Reviewed

Y Tateyama, T Ohno

PHYSICAL REVIEW B   67 ( 17 )   2003.5

Atomic-scale effects of hydrogen in iron toward hydrogen embrittlement: Ab-initio study Reviewed

Y Tateyama, T Ohno

ISIJ INTERNATIONAL   43 ( 4 )   573 - 578   2003

First-principles study on molecular dissociation under metallization pressure in aromatic monomolecular crystals with iodine atoms Reviewed

Y Tateyama, T Ohno

JOURNAL OF PHYSICS-CONDENSED MATTER   14 ( 44 )   10429 - 10432   2002.11

First-principles study of the ortho-KC60 polymer Reviewed

T Ogitsu, TM Briere, K Kusakabe, S Tsuneyuki, Y Tateyama

PHYSICAL REVIEW B   58 ( 20 )   13925 - 13930   1998.11

First-Principles Study on High-Pressure Synthesis of Hetero-Diamond BC2N

Tateyama, Y., Ogitsu, T., Kusakabe, K., Tsuneyuki, S.

Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu   7   1998

Can Corrugated Si-Planes of CaSi2 Flatten under High Pressure? Reviewed

Koichi Kusakabe, Yoshitaka Tateyama, Tadashi Ogitsu, Shinji Tsuneyuki

Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu   7   193 - 195   1998

Theoretical Design of BCN Heterodiamond Reviewed

Shinji Tsuneyuki, Yoshitaka Tateyama

Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu   8 ( 4 )   268 - 272   1998

First-principles studies on the transformations of graphite to diamond Reviewed

Y Tateyama, T Ogitsu, K Kusakabe, S Tsuneyuki

PROPERTIES OF EARTH AND PLANETARY MATERIALS AT HIGH PRESSURE AND TEMPERATURE   101   153 - 158   1998

Electronic states of BC2N heterodiamond(111) superlattices Reviewed

Y Tateyama, K Kusakabe, T Ogitsu, S Tsuneyuki

SILICON CARBIDE, III-NITRIDES AND RELATED MATERIALS, PTS 1 AND 2   264-2   311 - 314   1998

Role of Conduction Electrons in the ortho-KC$_{60}$ Polymer

Yoshitaka Tateyama

ArXiv   1997

Proposed synthesis path for heterodiamondN Reviewed

Y. Tateyama, T. Ogitsu, K. Kusakabe, S. Tsuneyuki, S. Itoh

Physical Review B - Condensed Matter and Materials Physics   55 ( 16 )   R10161 - R10164   1997

Constant-pressure first-principles studies on the transition states of the graphite-diamond transformation Reviewed

Y. Tateyama, T. Ogitsu, K. Kusakabe, S. Tsuneyuki

Physical Review B - Condensed Matter and Materials Physics   54 ( 21 )   14994 - 15001   1996

28pAQ-4 DFT-MD study on redox reactions at oxide-solution interfaces

Tateyama Yoshitaka

Meeting abstracts of the Physical Society of Japan   69 ( 1 )   880 - 880   2014.3

Reply to "comment on 'Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework'"

Chunping Hu, Osamu Sugino, Hirotoshi Hirai, Yoshitaka Tateyama

Physical Review A - Atomic, Molecular, and Optical Physics   88 ( 5 )   2013.11

21pHA-13 Adsorption and excitation of Ru(II) polypyridyl complex on TiO_2 anatase(101) surface for dye-sensitized solar cells

Sodeyama Keitaro, Sumita Masato, Tateyama Yoshitaka

Meeting abstracts of the Physical Society of Japan   66 ( 2 )   904 - 904   2011.8

Water contamination effect on liquid acetonitrile / TiO₂ anatase (101) interface as an electrode of dye-sensitized solar cell

SUMITA Masato, SODEYAMA Keitaro, TATEYAMA Yoshitaka

Abstract of annual meeting of the Surface Science of Japan   31 ( 0 )   136 - 136   2011

Structural and electronic properties of TiO2/H2O interfaces

TATEYAMA YOSHITAKA, SUMITA MASATO

Abstract of annual meeting of the Surface Science of Japan   31 ( 0 )   135 - 135   2011

20pGL-4 First-principles MD simulations on water adsorption and interfacial water on TiO_2 anatase/bulk water interfaces

Sumita Masato, Hu Chunping, Tateyama Yoshitaka

Meeting abstracts of the Physical Society of Japan   65 ( 1 )   925 - 925   2010.3

23aGP-1 First-principles study of chain polymerization on surfaces : Large-scale calculations using BigDFT

Hu Chunping, Tateyama Yoshitaka, Goedecker Stefan, Okawa Yuji, Aono Masakazu

Meeting abstracts of the Physical Society of Japan   65 ( 1 )   961 - 961   2010.3

28aPS-20 Excited-State Dynamics of Spin-Polarized Systems by Time-Dependent Density Functional Theory (TDDFT)

Hu Chunping, Miyamoto Yoshiyuki, Tateyama Yoshitaka

Meeting abstracts of the Physical Society of Japan   64 ( 2 )   226 - 226   2009.8

28aRC-8 All-Electron Calculation of Nonadiabatic Couplings from Time-Dependent Density Functional Theory (TDDFT)

Hu Chunping, Sugino Osamu, Tateyama Yoshitaka

Meeting abstracts of the Physical Society of Japan   64 ( 1 )   280 - 280   2009.3

30aRD-11 Ab-initio MD study on properties of diamond/water interface

Tateyama Y., Watanabe T., Einaga Y.

Meeting abstracts of the Physical Society of Japan   64 ( 1 )   919 - 919   2009.3

21pWB-11 Ab-initio MD simulation study on trihalides in solution

Tateyama Yoshitaka

Meeting abstracts of the Physical Society of Japan   63 ( 2 )   316 - 316   2008.8

19pPSB-34 Theoretical Study of E_<2g> Phonon of Graphite in Excited States

Momida Hiroyoshi, Tateyama Yoshitaka, Ohno Takahisa

Meeting abstracts of the Physical Society of Japan   62 ( 1 )   736 - 736   2007.2

30aXH-2 Electron-nucleus dynamics of photo-excited molecule by the real-time propagation TDDFT

Tateyama Y., Oyama N., Ohno T., Miyamoto Y.

Meeting abstracts of the Physical Society of Japan   61 ( 1 )   330 - 330   2006.3

27aYF-2 Grand-canonical Car-Parrinello MD study on redox reactions in aqueous solution

Tateyama Yoshitaka, Sprik Michiel

Meeting abstracts of the Physical Society of Japan   60 ( 1 )   315 - 315   2005.3

27pPSA-38 Dynamics of the atomic H reaction on H-terminated Si(001) surface

Takahashi Norihiko, Nara Jun, Uda Tsuyoshi, Nakamura Yoshimichi, Tateyama Yoshitaka, Ohno Takahisa

Meeting abstracts of the Physical Society of Japan   59 ( 1 )   897 - 897   2004.3

Ab-initio study on hydrogen effects on defect behaviors in metals

Tateyama Yoshitaka

Meeting abstracts of the Physical Society of Japan   58 ( 1 )   922 - 922   2003.3

Pressure-induced metallisation and decomposition in aromatic monomolecular crystals

Yoshitaka Tateyama

Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu   13 ( 3 )   236 - 243   2003

First-principles calculations of hydrogen behaviors in bcc iron under stress field

Tateyama Yoshitaka, Ohno Takahisa

Meeting abstracts of the Physical Society of Japan   57 ( 2 )   813 - 813   2002.8

24pXM-9 Pressure-induced Metallization in Aromatic Monomolecular Solids : Ab-initio Study

Tateyama Yoshitaka

Meeting abstracts of the Physical Society of Japan   57 ( 1 )   770 - 770   2002.3

Classical Ab-initio Multiscale Simulations (CAMUS) of Brittle Fracture Dynamics

Ohno T., Tateyama Y., Ezaki T., Oyama N.

Meeting abstracts of the Physical Society of Japan   55 ( 2 )   826 - 826   2000.9

First-Principles Study on Vacancy-Hydrogen Complex Effects on Crack Formation in α-Fe

Tateyama Y., Ohno T.

Meeting abstracts of the Physical Society of Japan   55 ( 2 )   852 - 852   2000.9

First-principles investigation of unknown structures and properties of materials under pressure

Y. Tateyama

Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu   10 ( 2 )   134 - 141   2000

24aYL-8 Hydrogen effect on vacancies in bcc iron from first-principles calculations

Tateyama Y, Miyazaki T, Ohno T

Meeting abstracts of the Physical Society of Japan   54 ( 2 )   857 - 857   1999.9

24aYL-7 First-principles study on quantum state of interstitial hydrogen in bcc iron

Tateyama Y, Miyazaki T, Ohno T

Meeting abstracts of the Physical Society of Japan   54 ( 2 )   857 - 857   1999.9

28a-ZA-5 First-principles study on hydrogen state in bcc metals

Tateyama Y., Miyazaki T., Ohno T.

Meeting abstracts of the Physical Society of Japan   54 ( 1 )   100 - 100   1999.3

29a-D-10 Ab initio study of Polymerlization mechanism of A_1C_<60>

Ogitsu T, Kusakabe K, Tsuneyuki S, Tateyama Y

Meeting abstracts of the Physical Society of Japan   52 ( 1 )   274 - 274   1997.3

Theoretical elucidation of microscopic Na-ion state/dynamics in NIB electrodes and (solid) electrolyte Invited

Yoshitaka Tateyama

The 9th International Conference on Sodium Batteries (ICNaB),  2024.11 

全固体電池内のイオン・電子計算科学の最前線 Invited

館山佳尚

全固体電池学術共同研究拠点 全固体電池研究セミナー（第１３回）  2025.7 

Computational study on atomic structure and ion transport in NIB electrodes Invited

Yoshitaka Tateyama

UK-Japan Energy Storage Research Programme  2025.5 

Advanced MD Study on Ion Transport in Battery Solid Electrolyte Invited

Yoshitaka Tateyama

2024 Taiwan-Japan Joint Symposium ~ Beyond our Future with People, Intelligence and Materials  2024.12 

Strain Effects on Li-ion Transport around Cathode-Coating Interfaces: A DFT Study Invited

Yoshitaka Tateyama

The 14th Japan-France Joint Meeting on Battery  2024.9 

Microscopic electrochemistry for interface ionics based on DFT calculation Invited

Yoshitaka Tateyama

Workshop on Interfacial Chemistry and Charge Transfer for Energy Storage and Conversion  2024.8 

Strain Effects on Li-ion Transport around Cathode-Coating Interfaces: A DFT Study

Yoshitaka Tateyama, Zizhen Zhou, Huu Duc Luong, Bo Gao

24rh International Conference on Solid State Ionics (SSI24)  2024.7 

Microscopic Elucidation of Ion Transport in Cathodes, Solid Electrolytes and Their Interfaces Via Atomistic Simulations Invited

Yoshitaka Tateyama

IMLB2024 (The 22nd International Meeting on Lithium Batteries),  2024.6 

First-Principles Calculation Study on Degradation-Related Phenomena around Cathode/Solid Electrolyte Interfaces in Solid-State Battery Invited

Yoshitaka Tateyama

2024 MRS SPRING MEETING & EXHIBIT  2024.4 

Interface Chemistry and Ion Transport in Batteries Revealed by Advanced First-Principles Calculations Invited

Yoshitaka Tateyama

Japanese-German Joint Seminar on Sustainable Batteries  2023.11 

Advanced MD Study on Ion Transport in Battery Solid Electrolyte Invited

Yoshitaka Tateyama

Structure and Dynamics of Chemical and Biomolecular Systems (SDCBS23),  2023.10 

Microscopic Elucidation of Battery “Interfaces” and “Ionics” Via Atomistic Simulations Invited

Yoshitaka Tateyama

Kick-off Meeting of JST ASPIRE project -International Collaboration Network for Innovative Battery Technology and Net-Zero Society  2024.6 

Lithium-air batteries: a DFT-MD study of the stability of Li+ + O2*- and LiO*- in DMSO and PC electrolytes

Johan Scheers, FUTERA, Zdenek, SODEYAMA, Keitaro, TATEYAMA, Yoshitaka

224th ECS Meeting  2013.10 

DFT-MD Analysis of Redox Reaction at Solid-Electrolyte Interface in Battery and Solar Cell

TATEYAMA, Yoshitaka

16th Asian workshop on first-principles electronic structure cal  2013.10 

High-Throughput DFT-level Self-Diffusion Coefficient Calculation for Na-ion Sulfide SEs + Electronic States Discussion Invited

Yoshitaka Tateyama

Workshop bridging between theory and experiment on all-solid-state battery materials,  2024.6 

Beta-Cyclodextrin-crosslinked alginate gel operated by mechanical stimuli: towards patient-controlled drug delivery systems

KAWAKAMI, Kohsaku, IZAWA, Hironori, SUMITA, Masato, TATEYAMA, Yoshitaka, HILL, Jonathan, ARIGA, Katsuhiko

AAPS Annual Meeting and Exposition 2013  2013.11 

蓄電池内部のカチオンダイナミクスに関する高度分子動力学シミュレーション Invited

館山佳尚

令和6年度中性子産業利用報告会  2024.7 

京コンピュータ上での第一原理分子動力学計算を用いたリチウムイオン二次電池の電解液化学反応とSEI形成過程の微視的解析

館山 佳尚

日本化学会 電気化学ディビジョン 化学電池材料研究会 第33回講  2013.12 

DFT-MD blue-moon ensemble study on reductive decomposition of carbonated-based solvent in lithium ion battery

TATEYAMA, Yoshitaka, Keisuke Ushirogata, SODEYAMA, Keitaro, Yukihiro Okuon

International Symposium on Extended Molecular Dynamics and Enhan  2014.11 

Preparation and Optical Properties of Fullerene/Ferrocene Hybrid Hexagonal Nanosheets

WAKAHARA, Takatsugu, MIYAZAWA, Kunichi, MARAPPAN, Sathish, HU, Chunping, TATEYAMA, Yoshitaka, NEMOTO, Yoshihiro, SASAKI, Toshio, Osamu Ito

NMS-V  2009.10 

全固体電池表面界面の第一原理計算解析

館山 佳尚

物性研究所計算物質科学研究センター 第4回シンポジウム・物性研スー  2014.11 

Nonadiabatic couplings from time-dependent density functional theory: Recent progress

HU, Chunping, SUGINO Osamu, TATEYAMA, Yoshitaka

The 12th Asian Workshop on First-Principles Electronic Structure  2009.10 

Adsorption, Excitation and Charge Transfer of Black Dye at TiO2 Anatase/Acetonitrile Interface in DSC

TATEYAMA, Yoshitaka, OTANI, Yusuke, HAN, Liyuan, SODEYAMA, Keitaro

The 2nd International Symposium on the Functionality of Organize  2014.11 

Connection of polydiacetylene nanowires to a single functional molecule via covalent bonds

OKAWA, Yuji, MANDAL, Swapan Kumar, HASEGAWA, Tsuyoshi, TSUKAMOTO, Shigeru, HU, Chunping, TATEYAMA, Yoshitaka, HILL, Jonathan, ARIGA, Katsuhiko, AONO, Masakazu

MNC 2009  2009.11 

Novel reaction mechanism of Lithium-ion battery electrolyte by DFT free energy calculation with parallel blue-moon ensemble on K computer

TATEYAMA, Yoshitaka

International Symposium on Computics: Quantum Simulation and Des  2014.12 

Nonadiabatic couplings from time-dependent density functional theory: Recent progress

胡 春平, 杉野修, 館山 佳尚

ナノ統合シミュレーションソフトウェアの研究開発第４回公開シンポ  2010.3 

ドナー・アクセプター間電子移動反応に向けたdouble QM/MM法開発

館山 佳尚, フテラ ズデニェク, 袖山 慶太郎

日本物理学会第７０回年次大会  2015.3 

TiO2 anatase/水界面の水分子吸着に関する 第一原理分子動力学シミュレーション

館山 佳尚, 隅田 真人, 胡 春平

日本物理学会2010年春季大会  2010.3 

第一原理統計力学による太陽電池・光触媒界面の動作環境下電荷移動・励起過程の解明

館山 佳尚

JST CREST・さきがけ「相界面」研究領域第１回公開シンポジウム  2015.3 

First-principles study of chain polymerization on surfaces: Large-scale calculations using BigDFT

胡 春平, 館山 佳尚, Stefan Goedecker, 大川 祐司, 青野 正和

日本物理学会第65回年次大会  2010.3 

第一原理MDサンプリングによる固液界面酸化還元反応の解析

館山 佳尚

次世代ナノ・連続研究会：燃料電池（No.3）  2009.11 

第一原理ダイナミクス・サンプリング解析による&#8194;リチウムイオン電池内反応機構の解明

館山 佳尚

近畿化学協会コンピュータ化学部会 公開講演会  2015.1 

Ultrafast Lattice Dynamics of Graphite under Intense Photoexcitation

ISHIOKA, Kunie, MOMIDA, Hiroyoshi, TATEYAMA, Yoshitaka, KITAJIMA, Masahiro, OHNO, Takahisa

International Symposium on the Physics of Excitation-assisted N  2009.11 

ダイヤモンド電極の化学反応性の第一原理シミュレーション

館山 佳尚

ニューダイヤモンドフォーラム平成２６年度第３回研究会  2015.1 

First-principles molecular dynamics study on water adsorption and interfacial water on TiO2 anatase/bulk water interfaces

SUMITA, Masato, HU, Chunping, TATEYAMA, Yoshitaka

NIMS International Workshop on Photocatalysis and Environmental  2010.2 

DFT-MD Simulations Reveal Novel Mechanisms of Electrolyte and Electrode Interface in Li-Ion Battery

TATEYAMA, Yoshitaka

UNISTRA-NIMS Joint Seminar  2015.1 

Interfacial water on TiO2 anatase (101) and (001) surfaces by first-principles molecular dynamics with TiO2 slabs dipped in bulk water

TATEYAMA, Yoshitaka

MANA International Symposium 2010  2010.3 

サブ課題Ｂ 研究事例「「京」を用いたリチウムイオン電池内機構の第一原理シミュレーション」

館山 佳尚

文部科学省 「エネルギーの高効率な創出，変換・貯蔵，利用の新規基  2015.3 

Additive effect on initial stage of solid electrolyte interphase (SEI) formation in lithium ion battery

TATEYAMA, Yoshitaka

248th ACS National Meeting & Exposition  2014.8 

時間依存密度汎関数法による非断熱結合係数の計算手法：全電子・原子基底での実証研究

胡 春平, 杉野修, 館山 佳尚

第12回理論化学討論会  2009.5 

スーパーコンピュータが先導する産学連携による材料開発〜リチウムイオン電池〜

館山 佳尚, 奥野幸洋, 古屋和彦

スーパーコンピュータ推進議員連盟総会  2014.8 

Ab initio MD study on redox reactions on semiconductor/water interface

TATEYAMA, Yoshitaka

The 8th Japan-France Workshop on Nanomaterials  2009.6 

Adsorption, Excitation and Charge Transfer of Black Dye at TiO2 Anatase/Acetonitrile Interface in DSC

TATEYAMA, Yoshitaka, OTANI, Yusuke, AIKAWA, Koharu, HAN, Liyuan, SODEYAMA, Keitaro

65th Annual Meeting of the International Society of Electrochemi  2014.8 

Z-ペンタ-2,4-ジエニミニウムのhydrogen-out-of-plane motion先導による光異性化反応経路

隅田 真人, 齋藤一弥, 館山 佳尚

第3回分子科学討論会2009  2009.9 

電解質の計算物質科学：次世代蓄電池に向けて

館山 佳尚

触媒・電池元素戦略研究拠点 第５回公開シンポジウム  2014.10 

半導体電極／水溶液界面における酸化還元電位及び 電子移動反応の第一原理解析

館山 佳尚, 渡辺剛志, 栄長泰明

第3回分子科学討論会2009名古屋  2009.9 

「リチウムイオン電池」 〜高性能化と高安全性の両立に向けた取り組み〜

館山 佳尚

“「京」で革新するエネルギー創成”記者勉強会  2014.10 

Excited-State Dynamics of Spin-Polarized Systems by Time-Dependent Density Functional Theory (TDDFT)

胡 春平, 宮本良之, 館山 佳尚

日本物理学会2009年秋季大会  2009.9 

Adsorption, Excitation and Charge Transfer of Black Dye at TiO2 Anatase/Acetonitrile Interface in DSC

館山 佳尚, 大谷 優介, 相川 小春, 韓 礼元, 袖山 慶太郎

計算分子科学研究拠点 第5回研究会  2014.10 

Ab-initio double-face slab model for redox reactions on solid/solution interfaces

館山 佳尚, 渡辺剛志, 栄長泰明

日本物理学会2009年秋季大会  2009.9 

Nonadiabatic couplings from time-dependent density functional theory: Pseudopotential and all-electron schemes

HU, Chunping, SUGINO Osamu, TATEYAMA, Yoshitaka

GRC: Time-Dependent Density-Functional Theory  2009.7 

DFT-MD Simulations Reveal Novel Reaction Mechanisms of Electrolyte toward SEI formation in LIB

TATEYAMA, Yoshitaka

The 3rd TYC Energy Materials Workshop  2014.9 

Preparation and Optical Properties of Fullerene/Ferrocene Hybrid Hexagonal Nanosheets

若原 孝次, マラパン サティス, 宮澤 薫一, 胡 春平, 館山 佳尚, 根本 善弘, 佐々木 敏雄, 伊藤攻

第37回フラーレン・ナノチューブ総合シンポジウム  2009.9 

Theoretical Study on Reactions in Electrolyte and at Electrode-Electrolyte Interface in Lithium Ion Battery

TATEYAMA, Yoshitaka

The 10th Japan-France Joint Seminar on Battery  2014.9 

Photoexcited Electron-Ion Dynamics within Time-Dependent Density Functional Theory

HU, Chunping, MIYAMOTO Yoshiyuki, TATEYAMA, Yoshitaka

ChinaNANO 2009  2009.9 

第一原理MDを用いた電池・触媒界面状態および反応のオペランド解析

館山 佳尚

放射光学会第７回若手研究会：最先端オペランド観測で明らかになる物  2014.9 

Molecular nanowiring using single conductive polymers

大川 祐司, マンダル スワパン クマー, 長谷川 剛, 塚本 茂, 胡 春平, 館山 佳尚, ヒル ジョナサン, 有賀 克彦, 青野 正和

第58回高分子討論会  2009.9 

次世代二次電池システムの理論計算設計

館山 佳尚

第３回TCCIインフォーマルミーティング  2014.10 

DFT-MD study of additive effects on reductive decomposition of carbonate-based solvent toward solid electrolyte interphase formation

SODEYAMA, Keitaro, USHIROGATA, Keisuke, OKUNO, Yukihiro, TATEYAMA, Yoshitaka

224th ECS Meeting  2013.10 

固液界面酸化還元反応の理論的反応設計技術の構築1

館山 佳尚

JSTさきがけ研究領域「界面の構造と制御」第3回領域会議  2008.1 

酸化還元・固液界面反応計算手法開発と触媒・電池への応用 〜計算電気化学の構築に向けて〜

館山 佳尚

応用化学科談話会  2013.10 

第一原理計算から見た鉄中の水素ー空孔・欠陥相互作用

館山 佳尚

「水素脆化研究の基盤構築」フォーラム  2008.3 

Development of ab-initio free energy calculation method for bond breaking/formation coupled to electron transfer

館山 佳尚

「次世代ナノ情報機能・材料」成果報告会  2007.7 

Investigation of Electronic States of Boron-Doped Diamond Surfaces by DFT

FUTERA, Zdenek, Yasuaki Einaga, TATEYAMA, Yoshitaka

2013 JSAP-MRS Joint Symposium  2013.9 

Density-functional constrained molecular dynamics energy gap (DF-CMD-EG) method for free energy calculation of chemical reaction coupled to electron transfer

TATEYAMA, Yoshitaka

FADFT2007  2007.8 

第一原理MDによるボロンドープダイヤモンド電極/水溶液界面の電子状態と反応性解析A

館山 佳尚, フテラ ズデニェク, 渡辺剛志, 栄長泰明

第112回触媒討論会  2013.9 

Water addition along with reduction of aqueous ruthenium complexes by ab initio free energy calculation method for bond breaking/formation coupled to electron transfer

TATEYAMA, Yoshitaka, Jochen Blumberger, OHNO, Takahisa, Michiel Sprik

American Chemical Society 234th national meeting & exposition  2007.8 

CYCLODEXTRIN-CROSSLINKED ALGINATE GEL FOR MECHNICALLY-CONTROLLED DRUG DELIVERY SYSTEM

KAWAKAMI, Kohsaku, IZAWA, Hironori, SUMITA, Masato, TATEYAMA, Yoshitaka, HILL, Jonathan, ARIGA, Katsuhiko

3rd Conference on Innovation in Drug Delivery  2013.9 

酸化還元反応に対するab initio自由エネルギー計算手法の開発

館山 佳尚, Jochen Blumberger, 大野 隆央, Michiel Sprik

第一回分子科学討論会  2007.9 

DFT-MD自由エネルギー計算による リチウムイオン電池電解液・添加剤の還元反応解析

館山 佳尚, 袖山 慶太郎, 後瀉 敬介, 奥野 幸洋

第７回分子科学討論会２０１３  2013.9 

色素増感太陽電池電極アナターゼTiO2 (101)/ アセトニトリル界面における水分子の影響

隅田 真人, 袖山 慶太郎, 館山 佳尚

日本物理学会秋季大会  2012.9