論文 / Papers

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

Tetsuro Nagai, Shuhei Tsurumaki, Ryo Urano, Kazushi Fujimoto, Wataru Shinod, Susumu Okazaki, J. Chem. Theory Comput. 16, 7239−7254 (2020). "Position-dependent diffusion constant of molecules in the heterogeneous systems as evaluated by the local mean squared displacement"
DOI: 10.1021/acs.jctc.0c00448
Tetsuro Nagai, Akira Yoshimori, Susumu Okazaki, J. Chem. Phys. 156, 154506 (2022). "Dynamic Monte Carlo calculation generating particle trajectories which satisfy diffusion equation for heterogeneous systems with position-dependent diffusion coefficient and free energy"
DOI: 10.1063/5.0086949

Satoshi Hagiwara, Yasunobu Ando, Yuta Goto, Susumu Shinoki, Minoru Otani, Phys. Rev. Mater. 6, 025001 (2022). "Electronic, adsorption, and hydration structures of water-contained Na-montmorillonite and Na-beidellite through the first-principles method combined with the classical solution theory"
DOI: 10.1103/PhysRevMaterials.6.025001

Daisuke Akazawa, Takehiko Sasaki, Masanari Nagasaka, Motoyuki Shiga, J. Chem. Phys. 156, 044202 (2022). "X-ray absorption spectra of aqueous cellobiose: Experiment and theory"
DOI: 10.1063/5.0078963

Tetsuro Nagai, Kazushi Fujimoto, Susumu Okazaki, J. Chem. Phys. 156, 044507 (2022). "Three-dimensional free-energy landscape of hydrogen and oxygen molecules in polymer electrolyte membranes: Insight into diffusion paths"
DOI: 10.1063/5.0075969

Amine Bouibes, Norio Takenaka, Kei Kubota, Shinichi Komaba, Masataka Nagaoka, RSC Advances. 12, 971-984 (2021). "Development of advanced electrolytes in Na-ion batteries: application of the Red Moon method for molecular structure design of the SEI layer"
DOI: 10.1039/d1ra07333h

田中美帆, 高橋由芽, 北村勇吉, 長岡正隆, J. Comput. Chem. Jpn. 20, 97-99 (2021). "ヘモグロビンのアロステリック制御に関するデータ科学的研究 -四次構造変化に対する塩素イオンの役割-"
DOI: 10.2477/jccj.2021-0045

Bo Thomsen, Motoyuki Shiga, J. Chem. Phys 155,194107 (2021). "Ab initio study of nuclear quantum effects on sub- and supercritical water"
DOI: 10.1063/5.0071857

Asit Pal, Subhendu Pal, Shivani Verma , Motoyuki Shiga, Nisanth N. Nair, J. Comput. Chem. 42, 1996–2003 (2021). "Mean force based temperature accelerated sliced sampling:Efficient reconstruction of high dimensional free energy landscapes"
DOI: 10.1002/jcc.26727

Tomomi Kondo, Takehiko Sasaki, Motoyuki Shiga, J. Comput. Chem. 42, 1783–1791 (2021). "The mechanism of sorbitol dehydration in hot acidic solutions"
DOI: 10.1002/jcc.26710

Keita Kobayashi, Yuki Nagai, Mitsuhiro Itakura, Motoyuki Shiga, J. Chem. Phys. 155, 034106 (2021). "Self-learning hybrid Monte Carlo method for isothermal–isobaric ensemble: Application to liquid silica"
DOI: 10.1063/5.0055341

Taruto Atsumi, Kosei Sato, Yudai Yamaguchi, Masato Hamaie, Risa Yasuda, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama, Ichiro Takeuchi, Phys. Stat. Sol. B, 2100525 (2022). "Chemical composition data-driven machine-learning prediction for phase stability and materials properties of inorganic crystalline solids"
DOI: 10.1002/pssb.202100525

Rinon Iwasaki, Kunihiro Ishida, Risa Yasuda, Koki Nakano, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Naoki Watanabe, Phys. Stat. Sol. B, 2100546 (2022). "Density Functional Theory Studies on Li Metal Electrode/Garnet-Type Li7La3Zr2O12 Solid Electrolyte Interfaces for Application in All-Solid-State Batteries"
DOI: 10.1002/pssb.202100546

Yusuke Sakai, Daisuke Urushihara, Toru Asaka, Koichiro Fukuda, Zijian Yang, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Phys. Stat. Sol. B, 2100561 (2022). "Octahedral tilting and modulation structure in perovskite-related compound La1/3NbO3"
DOI: 10.1002/pssb.202100561

Kunihiro Ishida, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Takashi Teranishi, Naoki Watanabe, Phys. Stat. Sol. B, 2100526 (2021). "Density Functional Theory and Machine Learning Based Analyses for Improved Surface Stability of a BaTiO3-Coated LiCoO2 Positive Electrode Material"
DOI: 10.1002/pssb.202100526

Bo Gao, Randy Jalem, Hong-Kang Tian, Yoshitaka Tateyama, Adv. Energy Mater. 12, 2102151 (2022). "Revealing Atomic-Scale Ionic Stability and Transport around Grain Boundaries of Garnet Li7La3Zr2O12 Solid Electrolyte"
DOI: 10.1002/aenm.202102151

Randy Jalem, Bo Gao, Hong-Kang Tian, Yoshitaka Tateyama, J. Mater. Chem. A, 2235-2248 (2022). "Theoretical study on stability and ion transport property with halide doping of Na3SbS4 electrolyte for all-solid-state batteries"
DOI: 10.1039/D1TA07292G

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, Chem. Mater. 33, 9194-9201 (2021). "High-Pressure Synthesis and Lithium-Ion Conduction of Li4OBr2 Derivatives with a Layered Inverse-Perovskite Structure"
DOI: 10.1021/acs.chemmater.1c02713

Koki Nakano, Naoto Tanibata, Hayami Takeda, Ryo Kobayashi, Masanobu Nakayama, Naoki Watanabe, J. Phys. Chem. C, 125, 23604–23612 (2021). "Molecular Dynamics Simulation of Li-Ion Conduction at Grain Boundaries in NASICON-Type LiZr2(PO4)3 Solid Electrolytes"
DOI: 10.1021/acs.jpcc.1c07314

Shisheng Li, Yung-Chang Lin, Jinhua Hong, Bo Gao, Hong En Lim, Xu Yang, Yoshitaka Tateyama, Kazuhiro Tsukagoshi, Yoshiki Sakuma, Kazu Suenaga, Takaaki Taniguchi, Chem. Mater. 33, 7301-7308 (2021). "Mixed-Salt Enhanced Chemical Vapor Deposition of Two-Dimensional Transition Metal Dichalcogenides"
DOI: 10.1021/acs.chemmater.1c01652

Satoshi Hagiwara, Chunping Hu, Satomichi Nishihara, Minoru Otani, Phys. Rev. Mater. 5, 065001-1-9 (2021). "Bias-dependent diffusion of a H2O molecule on metal surfaces by the first-principles method under the grand-canonical ensemble"
DOI: 10.1103/PhysRevMaterials.5.065001

Zhiye Tang, Kazushi Fujimoto, Susumu Okazaki, Polymer 226, 123809 (2021). "A comparison of the brittle PMMA with the ductile PC on the elasticity and yielding from a molecular dynamics perspective"
DOI: 10.1016/j.polymer.2021.123809

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

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

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

Masanobu Nakayama, Materials informatics for discovery of ion conductive ceramics for batteries, J. Ceram. Soc. Japan 129, 286-291 (2021).
DOI: 10.2109/jcersj2.21030

Zijian Yang, Robyn E. Ward, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Ryo Kobayashi, Exploring the diffusion mechanism of Li ions in different modulated arrangements of La(1-X)/3LixNbO3 with fitted force fields obtained via a metaheuristic algorithm, Solid State Ion. 366-367, 115662 (2021).
DOI: 10.1016/j.ssi.2021.115662

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

Masanobu Nakayama, Katsuya Nishii, Kentaro Watanabe, Naoto Tanibata, Hayami Takeda, Takanori Itoh, Toru Asaka, First-principles Study of the Morphology and Surface Structure of LaCoO3 and La0.5Sr0.5Fe0.5Co0.5O3 Perovskites as Air Electrodes for Solid Oxide Fuel Cells, Sci. Technol. Adv. Mater. Method 1, 24-33 (2021).
DOI: 10.1080/27660400.2021.1909871

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

Bo Thomsena, Motoyuki Shiga, J. Chem. Phys. 154, 084117 (2021). "Nuclear quantum effects on autoionization of water isotopologs studied by ab initio path integral molecular dynamics"
DOI: 10.1063/5.0040791

Tomomi Kondo, Takehiko Sasaki, Sergi Ruiz-Barragan, Jordi Ribas-Ariño, Motoyuki Shiga, J Comput. Chem. 42, 156-165 (2020). "Refined metadynamics through canonical sampling using time-invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions"
DOI: 10.1002/jcc.26443

Yuki Nagai, Masahiko Okumura, Keita Kobayashi, Motoyuki Shiga, Phys. Rev. B 102, 041124 (2020). "Self-learning hybrid Monte Carlo: A first-principles approach"
DOI: 10.1103/PhysRevB.102.041124

Kei Takami, Yukichi Kitamura, Masataka Nagaoka, J. Comput. Chem. Jpn. 4, 154-157 (2021). "Performance Research of Clustering Methods for Detecting State Transition Trajectories in Hemoglobin"
DOI: 10.2477/jccj.2021-0014

Yoshimichi Andoh, Shin-ichi Ichikawa, Tatsuya Sakashita, Noriyuki Yoshii, Susumu Okazaki, J Comput Chem. 42, 1073-1087 (2021). "Algorithm to minimize MPI communications in the parallelized fast multipole method combined with molecular dynamics calculations"
DOI: 10.1002/jcc.26524

Koichi Kano, Satoshi Hagiwara, Takahiro Igarashi, and Minoru Otani, Electrochimi. Acta 377, 138121 (2021). "Study on the free corrosion potential at an interface between an Al electrode and an acidic aqueous NaCl solution through density functional theory combined with the reference interaction site model"
DOI: 10.1016/j.electacta.2021.138121

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

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

Nana Misawa, Yuichi Suzuki, Kentaro Matsumoto, Soumen Saha, Nobuaki Koga, Masataka Nagaoka, J. Phys. Chem. B 125, 1453-1467 (2021). "Atomistic Simulation of the Polymerization Reaction by a (Pyridylamido)hafnium(IV) Catalyst: Counteranion Influence on the Reaction Rate and the Living Character of the Catalytic System"
DOI: 10.1021/acs.jpcb.0c10977

Yukichi Kitamura, Masataka Nagaoka Nagaoka, J Chem. Theory Comput. 17, 1030-1044 (2021). "A Constant-pH Hybrid Monte Carlo Method with a Configuration-Selection Scheme Using the Zero Energy Difference Condition: Elucidation of Molecular Diffusivity Correlated with a pH-Dependent Solvation Shell"
DOI: 10.1021/acs.jctc.0c00939

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

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

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

Zijian Yang, Shinya Suzuki, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama, Ichiro Takeuchi, J. Phys. Chem. C 125, 152–160 (2021). "Efficient Experimental Search for Discovering a Fast Li-Ion Conductor from a Perovskite-Type LixLa(1–x)/3NbO3 (LLNO) Solid-State Electrolyte Using Bayesian Optimization"
DOI: 10.1021/acs.jpcc.0c08887

Nana Misawa, Yuichi Suzuki, Soumen Saha, Nobuaki Koga, Masataka Nagaoka, Organometallics 40, 48-62 (2021). "Theoretical Elucidation of the Effect of Counteranions on the Olefin Polymerization Activity of (Pyridylamido)Hf(IV) Catalyst by QM and REMD Studies: MeB(C6F5)3- vs. B(C6F5)4-"
DOI: 10.1021/acs.organomet.0c00698

Amine Bouibes, Soumen Saha, Masataka Nagaoka, Scientific Reports 10, 21966 (2020). "Theoretically Predicting the Feasibility of Highly-Fluorinated Ethers as Promising Diluents for Non-flammable Concentrated Electrolytes"
DOI: 10.1038/s41598-020-79038-y

Alex Maldonado, Satoshi Hagiwara, Tae Hoon Choi, Frank Eckert, Kathleen Schwarz, Ravishankar Sundararaman, Minoru Otani, John Keith, J. Phys. Chem. A 125, 154-164 (2021). "Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms"
DOI: 10.1021/acs.jpca.0c08961

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

Naoto Tanibata, Masashi Kato, Shuta Takimoto, Hayami Takeda, Masanobu Nakayama, Hirofumi Sumi, Adv. Ener. & Sustain. Res. 1, 2000025 (2020). "High Formability and Fast Lithium Diffusivity inMetastable Spinel Chloride for Rechargeable All-Solid-StateLithium-Ion Batteries"
DOI: 10.1002/aesr.202000025

Gen Inoue, Sakae Takenaka, Chem. Lett. 50, 136-143 (2021). "Design of Interfaces and Phase Interfaces on the Cathode Catalysts for Polymer Electrolyte Fuel Cells"
DOI:10.1246/cl.200649

Zhiye Tang, Kazushi Fujimoto, Susumu Okazaki, Polymer 207, 122908 (2020). "All-atom molecular dynamics study of impact fracture of glassy polymers. II: Microscopic origins of stresses in elasticity, yielding and strain hardening"
DOI:10.1016/j.polymer.2020.122908

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

Shusuke Kasamatsu, Osamu Sugino, Takafumi Ogawa, and Akihide Kuwabara, J. Mater. Chem. A 8, 12674 (2020). "Dopant arrangements in Y-doped BaZrO3 under processing conditions and their impact on proton conduction: a large-scale first-principles thermodynamics study"
DOI:10.1039/d0ta01741h
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