Selected papers

2021

15. Kazuhiro Nawa*, Yoshinori Imai, Youhei Yamaji, Hideyuki Fujihara, Wakana Yamada, Ryotaro Takahashi, Takumi Hiraoka, Masato Hagihala, Shuki Torii, Takuya Aoyama, Takamasa Ohashi, Yasuhiro Shimizu, Hirotada Gotou, Masayuki Itoh, Kenya Ohgushi, Taku J. Sato, J. Phys. Soc. Jpn. 90, 123703 (2021). "Strongly Electron-Correlated Semimetal RuI3 with a Layered Honeycomb Structure"
DOI: 10.7566/JPSJ.90.123703

14. Youhei Yamaji*,Teppei Yoshida,Atsushi Fujimori, Masatoshi Imada, Phys. Rev. Research 3, 04309 (2021). "Hidden self-energies as origin of cuprate superconductivity revealed by machine learning"
DOI: 10.1103/PhysRevResearch.3.043099
NIMS Press release

13. Maxime Charlebois, Jean-Baptiste Morée, Kazuma Nakamura*, Yusuke Nomura, Terumasa Tadano, Yoshihide Yoshimoto, Youhei Yamaji, Takumi Hasegawa, Kazuyuki Matsuhira, Masatoshi Imada, Phys. Rev. B 104, 075153 (2021). "Ab initio derivation of low-energy Hamiltonians for systems with strong spin-orbit interaction: Application to Ca5Ir3O12"
DOI: 10.1103/PhysRevB.104.075153

12. Francesca Celine I. Catalan, Le The Anh, Junepyo Oh, Emiko Kazuma, Norihiko Hayazawa, Norihito Ikemiya, Naoki Kamoshida, Yoshitaka Tateyama, Yasuaki Einaga, Yousoo Kim*, Adv. Mater. 33, 2103250 (2021). "Localized Graphitization on Diamond Surface as a Manifestation of Dopants"
DOI: 10.1002/adma.202103250

11. Toshihiko Mandai*, Yong Youn, Yoshitaka Tateyama, Mater. Adv. 2, 6283-6296 (2021). "Remarkable Electrochemical and Ion-Transport Characteristics of Magnesium-Fluorinated Alkoxyaluminate–Diglyme Electrolytes for Magnesium Batteries"
DOI: 10.1039/D1MA00448D

10. Le The Anh, Francesca Celine I. Catalan, Yousoo Kim, Yasuaki Einaga, Yoshitaka Tateyama*, Phys. Chem. Chem. Phys. 23, 15628-15634 (2021). "Boron position-dependent surface reconstruction and electronic states of boron-doped diamond(111) surfaces: an ab initio study"
DOI: 10.1039/d1cp00689d

9. Ryoma Sasaki, Makoto Moriya, Yuki Watanabe, Kazunori Nishio, Taro Hitosugi, *Yoshitaka Tateyama, J. Mater. Chem. A 9, 14897-14903 (2021). "Peculiarly fast Li-ion conduction mechanism in a succinonitrile-based molecular crystal electrolyte: a molecular dynamics study"
DOI:10.1039/D1TA02809J

8. Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Masanobu Nakayama, Chem. Mater. 33, 5859-5871 (2021). "First-Principles DFT study on Inverse Ruddlesden-Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+-Ion Batteries"
DOI: 10.1021/acs.chemmater.1c00124

7. Hong-Kang Tian, Randy Jalem, Masaki Matsui, Toshihiko Mandai, Hidetoshi Somekawa, Yoshitaka Tateyama, J. Mater. Chem. A 9, 15207-15216 (2021). "Tuning the performance of a Mg negative electrode through grain boundaries and alloying toward the realization of Mg batteries"
DOI: 10.1039/d1ta02419a

6. Yong Youn, Bo Gao, Azusa Kamiyama, Kei Kubota, Shinichi Komaba, Yoshitaka Tateyama, npj Comput. Mater. 7, 48 (2021). "Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery"
DOI: 10.1038/s41524-021-00515-7

5. 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 and Taniguchi Takaaki, Adv. Sci. 8, 2004438 (2021). "Tunable Doping of Rhenium and Vanadium into Transition Metal Dichalcogenides for Two-Dimensional Electronics"
DOI: 10.1002/advs.202004438

4. Bo Gao, Randy Jalem, Yoshitaka Tateyama, ACS Appl. Mater. Interfaces 13, 11765-11773 (2021). "First-principles Study of Microscopic Electrochemistry at the LiCoO2 Cathode/LiNbO3 Coating/β-Li3PS4 Solid Electrolyte Interfaces in an All-Solid-State Battery"
DOI: 10.1021/acsami.0c19091

3. Atsushi Ishikawa, Yoshitaka Tateyama, ACS Catal. 11, 2691-2700 (2021). "A First-Principle Microkinetics for Homogeneous-Heterogeneous Reaction: Application to Oxidative Coupling of Methane Catalyzed by Magnesium Oxide"
DOI: 10.1021/acscatal.0c04104
JST Press release

2. Yuuki Sugawara, Keigo Kamata, Atsushi Ishikawa, Yoshitaka Tateyama, Takeo Yamaguchi, ACS Appl. Energy Mater. 4, 3057-3066 (2021). "Efficient Oxygen Evolution Electrocatalysis on CaFe2O4 and its Reaction Mechanism"
DOI: 10.1021/acsaem.0c02710
TITech Press release

1. Marcela Calpa, Nataly Carolina Rosero-Navarro, Akira Miura, Randy Jalem, Yoshitaka Tateyama, Kiyoharu Tadanaga, Appl. Mater. Today 22, 100918 (2021). "Chemical stability of Li4PS4I solid electrolyte against hydrolysis"
DOI: 10.1016/j.apmt.2020.100918

2020

15. Feilure Tuerxun, Kentaro Yamamoto*, Toshihiko Mandai, Yoshitaka Tateyama, Koji Nakanishi, Tomoki Uchiyama, Toshiki Watanabe, Yusuke Tamenori, Kiyoshi Kanamura, Yoshiharu Uchimoto, J. Phys. Chem. C 124, 28510-28519 (2020). "Effect of Interaction among Magnesium Ions, Anion, and Solvent on Kinetics of the Magnesium Deposition Process"
DOI: 10.1021/acs.jpcc.0c08268

14. Azusa Kamiyama, Kei Kubota, Daisuke Igarashi, Yong Youn, Yoshitaka Tateyama, Hideka Ando, Kazuma Gotoh, Shinichi Komaba, Angew. Chem. Int. Ed. 60, 5114-5120 (2021). MgO‐Template Synthesis of Extremely High Capacity Hard Carbon for Na‐Ion Battery
DOI:10.1002/anie.202013951

13. Hong-Kang Tian, Randy Jalem, Bo Gao, Yuta Yamamoto, Shunsuke Muto, Miyuki Sakakura, Yasutoshi Iriyama, Yoshitaka Tateyama, ACS Appl. Mater. Interfaces 12, 54752–54762 (2020). "Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolytes with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model"
DOI:10.1021/acsami.0c16463

12. Yukihiro Okuno, Jun Haruyama, Yoshitaka Tateyama, ACS Appl. Energy Mater. 3, 11061-11072 (2020). "Comparative Study on Sulfide and Oxide Electrolyte Interfaces with Cathodes in All-Solid-State Battery via First-Principles Calculations"
DOI:10.1021/acsaem.0c02033

11. Randy Jalem, Akitoshi Hayashi, Fumika Tsuji, Atsushi Sakuda, Yoshitaka Tateyama, Chem. Mater. 32, 8373-8381 (2020). "First-Principles Calculation Study of Na+ Superionic Conduction Mechanism in W- and Mo-Doped Na3SbS4 Solid Electrolytes"
DOI: 10.1021/acs.chemmater.0c02318

10. Atsushi Ishikawa, Yoshitaka Tateyama, Catal. Lett. 151, 627–633 (2020). "Hybrid Functional Study of H-Abstraction from Methane by Li-Doped, Pristine and Stepped MgO(100) and MgO(110) Surface"
DOI:10.1007/s10562-020-03358-x

9. Kota Murakami, Yuta Tanaka, Ryuya Sakai, Kenta Toko, Kazuharu Ito, Atsushi Ishikawa, Takuma Higo, Tomohiro Yabe, Shuhei Ogo, Masatoshi Ikeda, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine, Catalysis Today 351, 119-124 (2020). "The important role of N2H formation energy for low-temperature ammonia synthesis in an electric field"
DOI:10.1016/j.cattod.2018.10.055

8. Nataly Carolina Rosero-Navarro, Ryunosuke Kajiura, Randy Jalem, Yoshitaka Tateyama, Akira Miura, Kiyoharu Tadanaga, ACS Appl. Energy Mater. 3, 5533-5541 (2020). "Significant reduction in the interfacial resistance of garnet-type solid electrolyte and lithium metal by thick amorphous lithium silicate layer"
DOI:10.1021/acsaem.0c00511

7. Satoshi Haku, Atsushi Ishikawa, Akira Musha, Hiroyasu Nakayama, Takashi Yamamoto, Kazuya Ando, Phys. Rev. Appl. 13, 044069 (2020). "Surface Rashba-Edelstein Spin-Orbit Torque Revealed by Molecular Self-Assembly"
DOI:10.1103/physrevapplied.13.044069

6. Ryuya Sakai, Kota Murakami, Yuta Mizutani, Yuta Tanaka, Sasuga Hayashi, Atsushi Ishikawa, Takuma Higo, Shuhei Ogo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine, ACS Omega 5, 6846-6851 (2020). "Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field"
DOI:10.1021/acsomega.0c00170

5. Bo Gao, Randy Jalem, Yoshitaka Tateyama, ACS Appl. Mater. Interfaces 12, 16350-16358 (2020). “Surface-Dependent Stability of Interface between the Garnet Li7La3Zr2O12 and the Li Metal in the All-Solid-State Battery from First-Principles Calculations”
DOI: 10.1021/acsami.9b23019

4. Takeshi Baba, Keitaro Sodeyama, Yoshiumi Kawamura, Yoshitaka Tateyama, Phys. Chem. Chem. Phys. 22, 10764-10774 (2020). “Li-ion transport at the interface between a graphite anode and Li2CO3solid electrolyte interphase: ab initio molecular dynamics study”
DOI: 10.1039/C9CP06608J

3. Atsushi Ishikawa, Yoshitaka Tateyama, J. Phys. Chem. C 124, 6054-6062 (2020). “What Is the Active Site for the Oxidative Coupling of Methane Catalyzed by MgO? A Metadynamics-Biased Ab Initio Molecular Dynamics Study”
DOI: 10.1021/acs.jpcc.9b09959

2. Kota Murakami, Shuhei Ogo, Atsushi Ishikawa, Yuna Takeno, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai , Yasushi Sekine, J. Chem. Phys. 152, 014707 (2020). "Heteroatom doping effects on interaction of H2O and CeO2(111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion"
DOI: 10.1063/1.5138670

1. M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama, Phys. Rev. Mater. 4, 015401 (2020). "Possible high-potential ilmenite type Na1MO3 (M = V–Ni) cathodes realized by dominant oxygen redox reaction"
DOI: 10.1103/PhysRevMaterials.4.015401

2019

16. Bo Gao, Randy Jalem, Yanming Ma, Yoshitaka Tateyama, Chem. Mater. 32, 85-96 (2020). "Li+ Transport Mechanism at the Heterogeneous Cathode/Solid Electrolyte Interface in an All-Solid-State Battery via the First-Principles Structure Prediction Scheme"
DOI: 10.1021/acs.chemmater.9b02311

15. Atsushi Ishikawa, Keitaro Sodeyama, Yasuhiko Igarashi, Tomofumi Nakayama, Yoshitaka Tateyama, Masato Okada, Phys. Chem. Chem. Phys. 21, 26339-26405 (2019). “Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents”
DOI: 10.1039/C9CP03679B

14. Takao Tsuneda, Yoshitaka Tateyama, Phys. Chem. Chem. Phys. 21, 22990-22998 (2019). “On principal features of organic electrolyte molecules in lithium ion battery performance”
DOI: 10.1039/c9cp03980e

13. Kasumi Miyazaki, Norio Takenaka, Eriko Watanabe, Shota Iizuka, Yuki Yamada, Yoshitaka Tateyama, Atsuo Yamada, J. Phys. Chem. Lett. 10, 6301-6305 (2019). “First-Principles Study on the Peculiar Water Environment in a Hydrate-Melt Electrolyte”
DOI: 10.1021/acs.jpclett.9b02207

12. Kota Murakami, Yuta Tanaka, Sasuga Hayashi, Ryuya Sakai, Yudai Hisai, Yuta Mizutani, Atsushi Ishikawa, Takuma Higo, Shuhei Ogo, Jeong Gil Seo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine, J. Chem. Phys. 151, 064708 (2019). "Governing factors of supports of ammonia synthesis in an electric field found using density functional theory"
DOI: 10.1063/1.5111920

11. Takahiro Hirai, Masaki Okoshi, Atsushi Ishikawa and Hiromi Nakai, Surf. Sci. 686, 58-62 (2019). "Temperature- and pressure-dependent adsorption configuration of {NO} molecules on Rh(111) surface: A theoretical study"
DOI: 10.1016/j.susc.2019.04.004

10. Seongjae Ko, Yuki Yamada, Kasumi Miyazaki, Tatau Shimada, Eriko Watanabe, Yoshitaka Tateyama, Takeshi Kamiya, Tsunetoshi Honda, Jun Akikusa, Atsuo Yamada, Electrochem. Commun. 104, 106488 (2019). “Lithium-salt monohydrate melt: A stable electrolyte for aqueous lithium-ion batteries”,
DOI: 10.1016/j.elecom.2019.106488

9. Yoshitaka Tateyama, Bo Gao, Randy Jalem, Jun Haruyama, Curr. Opin. Electrochem. 17, 149-157 (2019). “Theoretical picture of positive electrode / solid electrolyte interface in all-solid-state battery from electrochemistry and semiconductor physics viewpoints”
DOI: 10.1016/j.coelec.2019.06.003

8. Chizu Yamaguchi, Keisuke Natsui, Shota Iizuka, Yoshitaka Tateyama, Yasuaki Einaga, Phys. Chem. Chem. Phys. 21, 13788 (2019). “Electrochemical properties of fluorinated boron-doped diamond electrodes via fluorine-containing plasma treatment”,
DOI: 10.1039/c8cp07402j

7. Atsushi Ishikawa, Yoshitaka Tateyama, J. Comp. Chem. 40, 1866-1873 (2019). “Reaction Energy Benchmarks of Hydrocarbon Combustion by Gaussian Basis and Plane Wave Basis Approaches”
DOI: 10.1002/jcc.25838

6. Toshihiko Mandai, Kenji Tatesaka, Kenya Soh, Hyuma Masu, Ashu Choudhary, Yoshitaka Tateyama, Ryuta Ise, Hiroaki Imai, Tetsuya Takeguchi, Kiyoshi Kanamura, Phys. Chem. Chem. Phys. 21, 12100-12111 (2019). “Modifications in coordination structure of Mg[TFSA]2-based supporting salts for high-voltage magnesium rechargeable batteries”
DOI: 10.1039/C9CP01400D

5. 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, 4980–4986 (2019). “In Situ Spectroscopic Study on the Surface Hydroxylation of Diamond Electrodes”
DOI: 10.1021/acs.analchem.8b03834

4. Tribidasari A. Ivandini, Takeshi Watanabe, Takahiro Matsui, Yusuke Ootani, Shota Iizuka, Ryo Toyoshima, Hideyuki Kodama, Hiroshi Kondoh, Yoshitaka Tateyama, Yasuaki Einaga, J. Phys. Chem. C 123, 5336-5344 (2019). “Influence of the Surface Orientation on the Electrochemical Properties of Boron-Doped Diamond”
DOI: 10.1021/acs.jpcc.8b10406

3. Eriko Watanabe, Keitaro Sodeyama, Yoshitaka Tateyama, Atsuo Yamada, Chem. Rec. 19, 792-798 (2019). “Combined Theoretical and Experimental Studies of Sodium Battery Materials”
DOI: 10.1002/tcr.201800125

2. M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama, J. Electrochem. Soc. 166, A5343-A5348 (2019). “Oxygen Redox Promoted by Na Excess and Covalency in Hexagonal and Monoclinic Na2-xRuO3 Polymorphs”
DOI: 10.1149/2.0521903jes

1. Yukihiro Okuno, Keisuke Ushirogata, Keitaro Sodeyama, Ganes Shukri, Yoshitaka Tateyama, J. Phys. Chem. C 123, 2267-2277 (2019). “Structures, Electronic States, and Reactions at Interfaces between LiNi0.5Mn1.5O4 Cathode and Ethylene Carbonate Electrolyte: A First-Principles Study”
DOI: 10.1021/acs.jpcc.8b10625

2018

13. Lucie Szabova, Matteo Farnesi Camellone, Fabio Negreiros Ribeiro, Vladimir Matolin, Yoshitaka Tateyama, Stefano Fabris, J. Phys. Chem. C 122, 27507-27515 (2018). “Dynamical Solvent Effects on the Charge and Reactivity of Ceria-Supported Pt Nanoclusters”
DOI: 10.1021/acs.jpcc.8b09154

12. Masanobu Nakayama, Kenta Kanamori, Koki Nakano, Randy Jalem, Ichiro Takeuchi, Hisatsugu Yamasaki, Chem. Rec. 18, 1-9 (2018). “Data-driven Materials Exploration for Li-ion Conductive Ceramics by Exhaustive and Informatics-aided Computations”
DOI: 10.1002/tcr.201800129

11. Masashi Hattori, Kentaro Yamamoto, Masaki Matsui, Koji Nakanishi, Toshihiko Mandai, Ashu Choudhary, Yoshitaka Tateyama, Keitaro Sodeyama, Tomoki Uchiyama, Yuki Orikasa, Yusuke Tamenori, Tasuya Takeguchi, Kiyoshi Kanamura, Yoshiharu Uchimoto, J. Phys. Chem. C 122, 25204-25210 (2018). “Role of Coordination Structure of Magnesium Ions on Charge and Discharge Behavior of Magnesium Alloy Electrode”
DOI: 10.1021/acs.jpcc.8b08558

10. Keitaro Sodeyama, Yasuhiko Igarashi, Tomofumi Nakayama, Yoshitaka Tateyama, Masato Okada, Phys. Chem. Chem. Phys. 20, 22585-22591 (2018). “Liquid electrolyte informatics using an exhaustive search with linear regression”
DOI: 10.1039/c7cp08280k

9. Hiromasa Shiiba, Nobuyuki Zettsu, Miho Yamashita, Hitoshi Onodera, Randy Jalem, Masanobu Nakayama, Katsuya Teshima, J. Phys. Chem. C 122, 21755-21762 (2018). “Molecular Dynamics Studies on the Lithium Ion Conduction Behaviors Depending on Tilted Grain Boundaries with Various Symmetries in Garnet-Type Li7La3Zr2O12”
DOI: 10.1021/acs.jpcc.8b06275

8. Atsushi Ishikawa, Yoshitaka Tateyama, J. Phys. Chem. C 122, 17378-17388 (2018). “First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways”
DOI: 10.1021/acs.jpcc.8b05906

7. Randy Jalem, Kenta Kanamori, Ichiro Takeuchi, Masanobu Nakayama, Hisatsugu Yamasaki, Toshiya Saito, Sci. Rep. 8, 5845 (2018). “Bayesian-Driven First-Principles Calculations for Accelerating Exploration of Fast Ion Conductors for Rechargeable Battery Application”
DOI: 10.1038/s41598-018-23852-y

6. Randy Jalem, Masanobu Nakayama, Yusuke Noda, Tam Le, Ichiro Takeuchi, Yoshitaka Tateyama, Hisatsugu Yamazaki, Sci. Tech. Adv. Mater.19, 231-242 (2018). “A General Representation Scheme for Crystalline Solids based on Voronoi-Tessellation Real Feature Values and Atomic Property Data”
DOI: 10.1080/14686996.2018.1439253

5. Randy Jalem, Japan engineering & technology intelligence 66, 33-40 (2018). "DFT計算とベイズ最適化を組み合わせた全個体電池用高速イオン伝導体材料の効率的探索"
https://www.jstage.jst.go.jp/article/jsaeronbun/50/3/50_20194340/_pdf

4. 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 Catal. 8, 4354-4363 (2018). “Bulk Hydroxylation and Effective Water Splitting by Highly Reduced Cerium Oxide: The Role of O Vacancy Coordination”
DOI: 10.1021/acscatal.7b04409

3. M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama, J. Mater. Chem. A 6, 3747-3753 (2018). “Oxygen redox in hexagonal layered NaxTMO3 (TM =4d elements) for high capacity Na ion batteries”
DOI: 10.1039/C7TA10826E

2. Wang Jianhui, Yuki Yamada, Keitaro Sodeyama, Eriko Watanabe, Koji Takada, Yoshitaka Tateyama, Atsuo Yamada, Nat. Energy 3, 22-29 (2018). “Fire-extinguishing organic electrolytes for safe batteries”
DOI: 10.1038/s41560-017-0033-8

1. Shuhei Ogo, Hideaki Nakatsubo, Kousei Iwasaki, Ayaka Sato, Kota Murakami, Tomohiro Yabe, Atsushi Ishikawa, Hiromi Nakai, Yasushi Sekine, J. Phys. Chem. C 122, 2089-2096 (2018). “Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field”
DOI: 10.1021/acs.jpcc.7b08994

2017

7. Jun Haruyama, Keitato Sodeyama, Ikutaro Hamada, Liyuan Han, Yoshitaka Tateyama, J. Phys. Chem. Lett. 8, 5840-5847 (2017). “First-Principles Study of Electron Injection and Defects at the TiO2/ CH3NH3PbI3 Interface of Perovskite Solar Cells”
DOI: 10.1021/acs.jpclett.7b02622

6. Seiji Kasahara, Keisuke Natsui, Takeshi Watanabe, Yasuyuki Yokota, Yousoo Kim, Shota Iizuka, Yoshitaka Tateyama, Yasuaki Einaga, Anal. Chem. 89, 11341-11347 (2017). “Surface Hydrogenation of Boron-Doped Diamond Electrodes by Cathodic Reduction”
DOI: 10.1021/acs.analchem.7b02129

5. Koji Takada, Yuki Yamada, Eriko Watanabe, Wang Jianhui, Keitaro Sodeyama, Yoshitaka Tateyama, Kazuhisa Hirata, Takeo Kawase, Atsuo Yamada, ACS Appl. Mater. Interfaces 9, 33802-33809 (2017). “Unusual Passivation Ability of Superconcentrated Electrolytes toward Hard Carbon Negative Electrodes in Sodium-Ion Batteries”
DOI: 10.1021/acsami.7b08414

4. Makito Takagi, Tetsuya Taketsugu, Hiori Kino, Yoshitaka Tateyama, Kiyoyuki Terakura, Satoshi Maeda, Phys. Rev. B 95, 184110 (2017). “Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon”
DOI: 10.1103/PhysRevB.95.184110

3. Satoshi Kajiyama, Lucie Szabova, Hiroki Iinuma, Akira Sugahara, Kazuma Gotoh, Keitaro Sodeyama, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada, Adv. Energy Mater. 7, 1601873 (2017). “Enhanced Li-Ion Accessibility in MXene Titanium Carbide by Steric Chloride Termination”
DOI: 10.1002/aenm.201601873

2. Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama, ACS Appl. Mater. Interfaces 9, 286-292 (2017). “Cation Mixing Properties toward Co Diffusion at the LiCoO2 Cathode/ Sulfide Electrolyte Interface in a Solid-State Battery”
DOI: 10.1021/acsami.6b08435

1. Martin Callsen, Keitaro Sodeyama, Zdnek Futera, Yoshitaka Tateyama, Ikutaro Hamada, J. Phys. Chem. B 121, 180-188 (2017). “The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics”
DOI: 10.1021/acs.jpcb.6b09203

2016

9. Yuki Yamada, Kenji, Usui, Keitaro Sodeyama, Seongjae Ko, Yoshitaka Tateyama, Atsuo Yamada, Nat. Energy 1, 16129 (2016). “Hydrate-melt electrolytes for high-energy-density aqueous batteries”
DOI: 10.1038/NENERGY.2016.129

8. Matteo Farnesi Camellone, Fabio Negreiros Ribeiro, Lucie Szabova, Yoshitaka Tateyama, Stefano Fabris, J. Am Chem. Soc. 138, 11560-11567 (2016). “Catalytic Proton Dynamics at the Water/Solid Interface of Ceria Supported Pt Clusters”
DOI: 10.1021/jacs.6b03446

7. Jianhui Wang, Yuki Yamada, Keitaro Sodeyama, Ching Hua Chiang, Yoshitaka Tateyama, Atsuo Yamada, Nat. Commun. 7, 12032 (2016). “Superconcentrated electrolytes for a high-voltage lithium-ion battery”
DOI: 10.1038/ncomms12032

6. Takeshi Kashiwada, Takeshi Watanabe, Yusuke Ootani, Yoshitaka Tateyama, Yasuaki Einaga, ACS Appl. Mater. Interfaces 8, 28299-28305 (2016). “A Study on Electrolytic Corrosion of Boron-Doped Diamond Electrodes when Decomposing Organic Compounds”
DOI: 10.1021/acsami.5b11638

5. Yukihiro Okuno, Keisuke Ushirogata, Keitaro Sodeyama, Yoshitaka Tateyama, Phys. Chem. Chem. Phys. 18, 8643-8653 (2016). “Decomposition of the fluoroethylene carbonate additive and the glue effect of lithium fluoride products for the solid electrolyte interphase: an ab initio study”
DOI: 10.1039/C5CP07583A

4. Johan Scheers, D. Lidberg, Keitaro Sodeyama, Zdenek Futera, Yoshitaka Tateyama, Phys. Chem. Chem. Phys. 18, 9961-9968 (2016). “Life of superoxide in aprotic Li–O2 battery electrolytes: simulated solvent and counter-ion effects”
DOI: 10.1039/C5CP08056H

3. Jun Haruayama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, Acc. Chem. Res. 49, 554-561 (2016). “Surface Properties of CH3NH3PbI3 for Perovskite Solar Cells”
DOI: 10.1021/acs.accounts.5b00452

2. Satoshi Kajiyama, Lucie Szabova, Keitaro Sodeyama, Hiroki Iinuma, Ryohei Morita, Kazuma Gotoh, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada, ACS Nano 10, 3334–3341 (2016). “Sodium-Ion Intercalation Mechanism in MXene Nanosheets”
DOI: 10.1021/acsnano.5b06958

1. Yusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, Surf. Sci. 649, 66-71 (2016). “First-principles study on the cosensitization effects of Ru and squaraine dyes on a TiO2 surface”
DOI: 10.1016/j.susc.2016.01.025

2015

9. Yoshiyuki Miyamoto, Yoshitaka Tateyama, Norihisa Oyama, Takahisa Ohno, Sci. Rep. 5, 18220 (2015). “Conservation of the pure adiabatic state in Ehrenfest dynamics of the photoisomerization of molecules”
DOI: 10.1038/srep18220

8. Yuki Yamada, Ching Hua Chiang, Keitaro Sodeyama, Jianhui Wang, Yoshitaka Tateyama, Atsuo Yamada, ChemElectroChem 2, 1687-1694 (2015). “Corrosion Prevention Mechanism of Aluminum Metal in Superconcentrated Electrolytes”
DOI: 10.1002/celc.201500235

7. Takeo Ohsawa, Shigenori Ueda, Motohiro Suzuki, Yoshitaka Tateyama, Jesse R. Williams, Naoki Ohashi, Appl. Phys. Lett. 107, 171604 (2015). “Investigating crystalline-polarity-dependent electronic structures of GaN by hard x-ray photoemission and ab-initio calculations”
DOI: 10.1063/1.4934842

6. Keisuke Ushirogata, Keitaro Sodeyama, Zdenek Futera, Yoshitaka Tateyama, Yukihiro Okuno, J. Electrochem. Soc. 162, A2670-A2678 (2015). “Near-Shore Aggregation Mechanism of Electrolyte Decomposition Products to Explain Solid Electrolyte Interphase Formation”
DOI: 10.1149/2.0301514jes

5. Ryota Jono, Yoshitaka Tateyama, Koichi Yamashita, Phys. Chem. Chem. Phys. 17, 27103-27108 (2015). “A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics”
DOI: 10.1039/c5cp05029d

4. Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, J. Am. Chem. Soc. 137, 10048-10051 (2015). “First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers”
DOI: 10.1021/jacs.5b03615

3. Kazunori Takada, Narumi Ohta, Yoshitaka Tateyama, J. Inorg. Organomet. Polym. 25, 205-213 (2015). “Recent Progress in Interfacial Nanoarchitectonics in Solid-State Batteries”
DOI: 10.1007/s10904-014-0127-8

2. Lucie Szabova, Yoshitaka Tateyama, Vladimir. Matolin, Stefano Fabris, J. Phys. Chem. C 119, 2537-2544 (2015). “Water Adsorption and Dissociation at Metal-Supported Ceria Thin Films: Thickness and Interface-Proximity Effects Studied with DFT+U Calculations”
DOI: 10.1021/jp5109152

1. Yusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka. Tateyama, J. Phys. Chem. C, 119, 234-241 (2015). “Possibility of NCS Group Anchor for Ru Dye Adsorption to Anatase TiO2 (101) Surface: A Density Functional Theory Investigation”
DOI: 10.1021/jp5075434

2014

8. Zdenek Futera, Takeshi Watanabe, Yasuaki Einaga, Yoshitaka Tateyama, J. Phys. Chem. C, 118, 22040-22052 (2014). "First Principles Calculation Study on Surfaces and Water Interfaces of Boron-Doped Diamond",
DOI: 10.1021/jp506046m

7. Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, J. Phys. Chem. Lett. 5, 2903-2909 (2014). “Termination Dependence of Tetragonal CH3NH3PbI3 Surfaces for Perovskite Solar cells",
DOI: 10.1021/jz501510v

6. Zdenek Futera, Keitaro Sodeyama, Jaroslav V. Burda, Yoshitaka Tateyama, Phys. Chem. Chem. Phys. 16, 19530-19539 (2014). “A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution”,
DOI: 10.1039/c4cp02307b

5. Yoshitaka Tateyama, Masato Sumita, Yusuke Ootani, Koharu Aikawa, Ryota Jono, Liyuan Han, Keitaro Sodeyama, J. Phys. Chem. C 118, 16863-16871 (2014). “Acetonitrile Solution Effect on Ru N749 Dye Adsorption and Excitation at TiO2 Anatase Interface”,
DOI: 10.1021/jp5004006

4. Keitaro Sodeyama, Yuki Yamada, Koharu Aikawa, Atsuo Yamada, Yoshitaka Tateyama, J. Phys. Chem. C 118, 14091-14097 (2014). “Sacrificial anion reduction mechanism for electrochemical stability improvement in highly concentrated Li-salt electrolyte”,
DOI: 10.1021/jp501178n

3. Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Kazunori Takada, Yoshitaka Tateyama, Chem. Mater. 26, 4248-4255 (2014). “Space-Charge Layer Effect at Interface between Oxide cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery”,
DOI: 10.1021/cm5016959

2. Yuki Yamada, Keizo Furukawa, Keitaro Sodeyama, Keisuke Kikuchi, Makoto Yaegashi, Yoshitaka Tateyama, Atsuo Yamada, J. Am. Chem. Soc. 136, 5039-5046 (2014). "Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries",
DOI: 10.1021/ja412807w
https://pubs.acs.org/doi/10.1021/ja412807w

1. J. Labuta, Z. Futera, S. Ishihara, H. Kourilova, Y. Tateyama, K. Ariga, and J. Hill, J. Am. Chem. Soc. 136, 2112-2118 (2014). "Chiral Guest Binding as a Probe of Macrocycle Dynamics and Tautomerism in a Conjugated Tetrapyrrole",
DOI: 10.1021/ja4124175

~2013

Chuanjian Qin, Youhei Numata, Shufang Zhang, Ashraful Islam, Xudong Yang, Keitaro Sodyama, Yoshitaka Tateyama, Liyuan Han, Adv. Funct. Mater. 23, 3782-3789 (2013). “A Near-Inrared cis-Configured Squaraine Co-Sensitizer for High-Efficiency Dye-Sensitized Solar Cells”,
DOI: 10.1002/adfm.201203384

Keisuke Ushirogata, Keitaro Sodeyama, Yukihiro Okuno, and Yoshitaka Tateyama, J. Am. Chem. Soc. 135, 11967-11974 (2013). "Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery",
DOI: 10.1021/ja405079s

Tomoki Kobori, Keitaro Sodeyama, Takao Otsuka, Yoshitaka Tateyama, Shinji Tsuneyuki, J. Chem. Phys. 139, 094113 (2013). "Trimer effects in fragment molecular orbital-linear combination of molecular orbital calculation of one-electron orbitals for biomolecules",
DOI: 10.1063/1.4818599

Hiroyoshi Momida, Yusuke Asari, Yoshimichi Nakamura, Yoshitaka Tateyama, Takahisa Ohno, Phys. Rev. B 88, 144107 (2013). "Hydrogen-enhanced vacancy embrittlement of grain boundaries of iron”,
DOI: 10.1103/PhysRevB.88.144107

Youhei Numata, Ashraful Islam, Keitaro Sodeyama, Zhen-Hua Chen, Yoshitaka Tateyama, and Liyuan Han, J. Mater. Chem. A, 1, 11033-11042, (2013). "Substitution effects of Ru–terpyridyl complexes on photovoltaic and carrier transport properties in dye-sensitized solar cells",
DOI: 10.1039/C3TA12152F

Yu Seok Yang, Takuma Yasuda, Hayato Kakizoe, Hiroyuki Mieno, Hiori Kino, Yoshitaka Tateyama, Chihaya Adachi, Chem. Commun. 49, 6483-6485 (2013). “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”,
DOI: 10.1039/C3CC42114G

F. Geng, R. Ma, A. Nakamura, K. Akatsuka, Y. Ebina, Y. Yamauchi, N. Miyamoto, Y. Tateyama, T. Sasaki, Nat. Commun. 4, 1632 (2013). "Unusually Stable ~100-Fold Reversible and Instant Swelling of Inorganic Layered Materials",
DOI: 10.1038/ncomms2641

H. Izawa, K. Kawakami, M. Sumita, Y. Tateyama, J. P. Hill, K. Ariga, J. Mater. Chem. B 1, 2155-2161 (2013). “b-Cyclodextrin-crosslinked alginate gel for patient-controlled drug delivery systems: regulation of host–guest interactions with mechanical stimuli”,
DOI: 10.1039/c3tb00503h

G. Pawin, A. Z. Stieg, C. Skibo, M. Grisolia, R. R. Schilittler, V. Langlais, Y. Tateyama, C. Joachim, J. K. Gimzewski, Langmuir 29, 7309-7317 (2013). “Amplification of Conformational Effects via tert-Butyl Groups: Hexa-tert-butyl Decacyclene on Cu(100) at Room Temperature”,
DOI: 10.1021/la304634n

Masato Sumita, Keitaro Sodeyama, Ryota Jono, Liyuan Han, Yoshitaka Tateyama, Chem. Phys. Lett. 556, 225-229 (2013). “Electronic structure of acetonitrile adsorbed on the anatase TiO2 (101) surface”,
DOI: 10.1016/j.cplett.2012.11.060

Ryota Jono, Masato Sumita, Yoshitaka Tateyama, Koichi Yamashita, J. Phys. Chem. Lett. 3, 3581-3584 (2012). “Redox Reaction Mechanisms with Non-triiodide Mediators in Dye-Sensitized Solar Cells by Redox Potential Calculations”,
DOI: 10.1021/jz301589a

Keitaro Sodeyama, Masato Sumita, Conn O’Rourke, Umberto Terranova, Ashraful Islam, Liyuan Han, David R. Bowler, Yoshitaka Tateyama, J. Phys. Chem. Lett. 3, 472−477 (2012). “Protonated Carboxyl Anchor for Stable Adsorption of Ru N749 Dye (Black Dye) on a TiO2 Anatase (101) Surface”,
DOI: 10.1021/jz201583n

M. Fronzi, S. Cereda, Y. Tateyama, A. De Vita, E. Traversa, Phys. Rev. B86, 085407 (2012). “Ab initio investigation of defect formation at ZrO2-CeO2 interfaces”,
DOI: 10.1103/PhysRevB.86.085407

Kun Zhang, Shufang Zhang, Keitaro Sodeyama, Xudong Yang, Han Chen, Masatoshi Yanagida, Yoshitaka Tateyama, Liyuan Han, Appl. Phys. Express 5, 042303 (2012). “A new factor affecting the performance of dye-sensitized solar cells in the presence of 4-tert-butylpyridine”,
DOI: 10.1143/APEX.5.042303

Jinghua Li, Zdenek Futera, Hongfang Li, Yoshitaka Tateyama, Masatoshi Higuchi, Phys. Chem. Chem. Phys. 13, 4839 (2011). “Conjugation of organic{metallic hybrid polymers and calf-thymus DNA”,
DOI: 10.1039/c0cp02037k

Masato Sumita, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, J. Phys. Chem. C 115, 19849-19855 (2011). “Water contamination effect on liquid acetonitrile / TiO2 anatase (101) interface for durable dye-sensitized solar cell”,
DOI: 10.1021/jp206910f

Yuji Okawa, Swapan. K. Mandal, Chunping Hu, Yoshitaka Tateyama, Stefan. Goedecker, Shigeru Tsukamoto, Tsuyoshi Hasegawa, James K. Gimzewski, Masakazu Aono, J. Am. Chem. Soc. 133 8227-8233 (2011). “Chemical Wiring and Soldering toward All-Molecule Electronic Circuitry”,
DOI: 10.1021/ja111673x

Chunping Hu, Osamu Sugino, Hirotoshi Hirai, Yoshitaka Tateyama, Phys. Rev. A82, 062508 (2010). “Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework”,
DOI: 10.1103/PhysRevA.82.062508

Masato Sumita, Chunping, Hu, Yoshitaka Tateyama, J. Phys. Chem. C 114, 18529-18537 (2010). “Interface Water on TiO2 Anatase (101) and (001) Surfaces: First-Principles Study with TiO2 Slabs Dipped in Bulk Water”,
DOI: 10.1021/jp105364z

L. Wang, C. Hu, Y. Nemoto, Y. Tateyama, Y. Yamauchi, Cryst. Growth Des. 10, 3454-3460 (2010). “On the Role of Ascorbic Acid in the Synthesis of Single-Crystal Hyperbranched Platinum Nanostructures”,
DOI: 10.1021/cg100207q

T. Watanabe, T. K. Shimizu, Y. Tateyama, Y. Kim, M. Kawai, Y. Einaga, Diamond & Related Materials 19, 772-777 (2010). “Giant electric double-layer capacitance of heavily boron-doped diamond electrode”,
DOI: 10.1016/j.diamond.2010.02.022

Chunping Hu, Osamu Sugino, Yoshitaka Tateyama, J. Chem. Phys. 131, 114101 (2009). “All-electron calculation of nonadiabatic couplings from time-dependent density functional theory: Probing with the Hartree-Fock exact exchange”,
DOI: 10.1063/1.3226344

Takatsugu Wakahara, Marappan Sathish, Kun’ichi Miyazawa, Chunping Hu, Yoshitaka Tateyama, Yoshihiro Nemoto, Toshio Sasaki, Osamu Ito, J. Am. Chem. Soc. 131, 9940-9944, (2009). “Preparation and Optical Properties of Fullerene/Ferrocene Hybrid Hexagonal Nanosheets and Large Scale Production of Fullerene Hexagonal Nanosheets”,
DOI: 10.1021/ja901032b

Hoshk Lee, Yoshiyuki Miyamoto, Yoshitaka Tateyama, J. Org. Chem. 74, 562-567 (2009). “Excited State Carbene Formation from UV irradiated Diazomethane”,
DOI: 10.1021/jo801853h

Chunping Hu, Osamu Sugino, Yoshitaka Tateyama, J. Phys: Condens. Matter 21, 064229, (2009). “Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response”,
DOI: 10.1088/0953-8984/21/6/064229

Norihiko Takahashi, Yoshimichi Nakamura, Jun Nara, Yoshitaka Tateyama, Takahisa Ohno, Surf. Sci. 602 768-777 (2008). “Theoretical study of the initial oxidation processes on the Si(001)”,
DOI: 10.1016/j.susc.2007.12.004

Yoshitaka Tateyama, Jochen Blumberger, Takahisa Ohno, Michiel Sprik, J. Chem. Phys. 126, 204506 (2007). “Free energy calculation of water addition coupled to reduction of aqueous RuO4-”,
DOI: 10.1063/1.2737047

Yoshitaka Tateyama, Norihisa Oyama, Takahisa Ohno, Yoshiyuki Miyamoto, J. Chem. Phys. 124, 124507 (2006). “Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene”,
DOI: 10.1063/1.2181139

Yoshitaka Tateyama, Jochen Blumberger, Michiel Sprik, Ivano Tavernelli, J. Chem. Phys. 122, 234505 (2005). “Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes”,
DOI: 10.1063/1.1938192

Yoshitaka Tateyama, Takahisa Ohno, Phys. Rev. B67, 174105 (2003). “Stability and clusterization of hydrogen-vacancy complexes in alpha-Fe: An ab-initio study”,
DOI: 10.1103/PhysRevB.67.174105

Yoshitaka Tateyama, Takahisa Ohno, ISIJ Int. 43, 573 (2003). “Atomic-scale effects of hydrogen in iron toward hydrogen embrittlement: Ab-initio study”,
DOI: 10.2355/isijinternational.43.573
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