論文 / Papers
Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama, Adv. Energy Sustain. Res. 2400158, (2024). "Predicting room-temperature conductivity of Na-ion super ionic conductors with minimal number of easily-accessible descriptors"
DOI: 10.1002/aesr.202400158
Fumiaki Kuroda, Masaya Ibe, Minoru Otani, J. Phys. Chem. C 128, 17302-17312 (2024). "Screening Multicomponent Alloys Using Evidence Theory and High-Throughput DFT Calculations for C2-Selective eCO2RR"
DOI: 10.1021/acs.jpcc.4c04180
Satoshi Hagiwara, Shoji Ishibashi, Minoru Otani, Phys. Rev. B 110, 155409 (2024). "Bias-dependent surface stress by density functional theory combined with the effective screening medium method"
DOI: 10.1103/PhysRevB.110.155409
Takafumi Ogawa, Kazuyuki Sato, Kazuhiro Mori, Shunsuke Kobayashi, Hiroki Moriwake, Yuichi Ikuhara, Akihide Kuwabara, J. Mater. Chem. A, 12, 31173 (2024). "Point-defect chemistry for ionic conduction in solid electrolytes with isovalent cation mixing"
DOI: 10.1039/d4ta05684a
Kosuke Kawai, Seong-Hoon Jang, Yuta Igarashi, Koji Yazawa, Kazuma Gotoh, Jun Kikkawa, Atsuo Yamada, Yoshitaka Tateyama, Masashi Okubo, Angew. Chem. Int. Ed. e202410971 (2024). "Proton Intercalation into an Open-Tunnel Bronze Phase with Near-Zero Volume Change"
DOI: 10.1002/anie.202410971
Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama, J. Mater. Chem. A, 12, 20879 (2024). "Computational discovery of stable Na-ion sulfide solid electrolytes with high conductivity at room temperature"
DOI: 10.1039/D4TA02522A
Zizhen Zhou, Huu Duc Luong, Bo Gao, Toshiyuki Momma, Yoshitaka Tateyama, ACS Appl. Mater. Interfaces 16, 42093−42099 (2024). "LiNbO3 and LiTaO3 Coating Effects on the Interface of the LiCoO2 Cathode: A DFT Study of Li-Ion Transport"
DOI: 10.1021/acsami.4c05737
Qianli Si, Shoichi Matsuda, Youhei Yamaji, Toshiyuki Momma, Yoshitaka Tateyama, Adv. Sci. 2402608 (2024). "Data-Driven Cycle Life Prediction of Lithium Metal-Based Rechargeable Battery Based on Discharge/Charge Capacity and Relaxation Features"
DOI: 10.1002/advs.202402608
Shengzhou Li, Tsuyoshi Miyazaki, Ayako Nakata, Phys. Chem. Chem. Phys (2024). "Theoretical search for characteristic atoms in supported gold nanoparticles: A large-scale DFT study"
DOI: 10.1039/d4cp01094a
Shihao Zhang, Fanshun Meng, Rong Fu, Shigenobu Ogata, Comput. Mater. Sci. 235, 112843 (2024). "Highly effcient and transferable interatomic potentials for α-iron and α-iron/hydrogen binary systems using deep neural networks"
DOI: 10.1016/j.commatsci.2024.112843
Satoki Ishiai, Katsuhiro Endo, Paul E. Brumby, Amadeu K. Sum, Kenji Yasuoka, J. Chem. Phys., 160, 064504 (2024). "Novel approach for designing order parameters of clathrate hydrate structures by graph neural network"
DOI: 10.1063/5.0177815
Yumi Yakiyama, Minghong Li, Dongyi Zhou, Tsuyoshi Abe, Chisato Sato, Kohei Sambe, Tomoyuki Akutagawa, Teppei Matsumura, Nobuyuki Matubayasi, Hidehiro Sakurai, J. Am. Chem. Soc. 146, 5224-5231 (2024). "Biased Bowl-Direction of Monofluorosumanene in the Solid State"
DOI: 10.1021/jacs.3c11311
Seishi Shimizu, Nobuyuki Matubayasi, Langmuir 40, 1666-1673 (2024). "Actual Amount Adsorbed as Estimated from the Surface Excess Isotherm"
DOI: 10.1021/acs.langmuir.3c02597
Jin-Yu Zhang, Gael Hynh, Fu-Zhi Dai, Tristan Albaret Shi-Hao Zhang, Shigenobu Ogata, J. Eur. Ceram. Soc. 44, 4243-4254 (2024). "A deep-neural network potential to study transformation-induced plasticity in zirconia"
DOI: 10.1016/j.jeurceramsoc.2024.01.007
笠松 秀輔, アンサンブル，26巻, p.48-54 (2024). "On-lattice機械学習モデルを用いた固溶体のアンサンブルサンプリング"
Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi, Tatsumi Aoyama, Sci. Technol. Adv. Mater. Meth. 3, 2284128 (2023). "Configuration sampling in multi-component multi-sublattice systems enabled by ab Initio Configuration Sampling Toolkit (abICS)"
DOI: 10.1080/27660400.2023.2284128
Stefan Hervø-Hansen, Daoyang Lin, Kento Kasahara, Nobuyuki Matubayasi, Chem. Sci. 15, 477-489 (2023). "Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects"
DOI: 10.1039/d3sc04617f
Hikari Shinya, Tetsuya Fukushima, Kazunori Sato, Shinobu Ohya, Hiroshi Katayama-Yoshida, APL Mater. 11, 111114 (2023). "Theoretical study on the origin of anomalous temperature-dependent electric resistivity of ferromagnetic semiconductor"
DOI: 10.1063/5.0165352
Fumiaki Kuroda, Satoshi Hagiwara, Minoru Otani, Phys. Rev. Mater. 7, 115402 (2023). "Structural changes in the lithium cobalt dioxide electrode: A combined approach with cluster expansion and Bayesian optimization"
DOI: 10.1103/PhysRevMaterials.7.115402
Zizhen Zhou, Claudio Cazorla, Bo Gao, Huu Duc Luong, Toshiyuki Momma, Yoshitaka Tateyama, ACS Appl. Mater. Interfaces 15, 53614-53622 (2023). "First-Principles Study on the Interplay of Strain and State-of-Charge with Li-Ion Diffusion in the Battery Cathode Material LiCoO2"
DOI: 10.1021/acsami.3c14444
Satoshi Hagiwara, Fumiaki Kuroda, Takahiro Kondo, Minoru Otani, ACS Appl. Mater. Interfaces 15, 50174-50184 (2023). "Electrocatalytic Mechanisms for an Oxygen Evolution Reaction at a Rhombohedral Boron Monosulfide Electrode/Alkaline Medium Interface"
DOI: 10.1021/acsami.3c10548
Kento Kasahara, Ren Masayama, Kazuya Okita, Nobuyuki Matubayasi, J. Chem. Phys. 159, 134103 (2023). "Elucidating protein-ligand binding kinetics based on returning probability theory"
DOI: 10.1063/5.0165692
Seishi Shimizu, Nobuyuki Matubayasi, Langmuir 39, 13820-13829 (2023). "Cooperativity in Sorption Isotherms"
DOI: 10.1021/acs.langmuir.3c01243
Susumu Fujii, Yuta Shimizu, Junji Hyodo, Akihide Kuwabara, Yoshihiro Yamazaki, Adv. Energy Mater. 13, 2301892 (2023). "Discovery of Unconverntional Proton-Conducting Inorganic Solids via Defect-Chemistry-Trained, Interpretable Machine Learning"
DOI: 10.1002/aenm.202301892
Seishi Shimizu, Nobuyuki Matubayasi, Langmuir 39, 12987-12998 (2023). "Sorption from Solution: A Statistical Thermodynamic Fluctuation Theory"
DOI: 10.1021/acs.langmuir.3c00804
Takuma Yagasaki, Nobuyuki Matubayasi, Langmuir 39, 13158–13168 (2023). "Molecular Dynamics Study of the Antifouling Mechanism of Hydrophilic Polymer Brushes"
DOI: 10.1021/acs.langmuir.3c01552
Si-Mian Liu, Shi-Hao Zhang, Shigenobu Ogata, Hui-Long Yang, Sho Kano, Hiroaki Abe, Wei-Zhong Han, Small 2300319 (2023). "Direct Observation of Vacancy-Cluster-Mediated Hydride Nucleation and the Anomalous Precipitation Memory Effect in Zirconium"
DOI: 10.1002/smll.202300319
Shota Goto, Kang Kim, Nobuyuki Matubayasi, ACS Polym. Au 3, 437-446 (2023). "Unraveling the Glass-like Dynamic Heterogeneity in Ring PolymerMelts: From Semiflexible to Stiff Chain"
DOI: 10.1021/acspolymersau.3c00013
Kazushi Fujimoto, Hiroaki Ishikawa, Zhiye Tang, Susumu Okazaki, Polymer 283, 126276 (2023). "All-atom molecular dynamics study of the impact fracture of glassy polymers. III: Compressive fracture of PC and PMMA"
DOI: 10.1016/j.polymer.2023.126276
Haruki Okumura, Tetsuya Fukushima, Hisazumi Akai, Masako Ogura, Solid State Commun. 373-374, 115257 (2023). "First-principles calculation of magnetocrystalline anisotropy of Y(Co,Fe,Ni,Cu)5 based on full-potential KKR Green's function method"
DOI: 10.1016/j.ssc.2023.115257
DOI: 10.1002/aesr.202400158
Fumiaki Kuroda, Masaya Ibe, Minoru Otani, J. Phys. Chem. C 128, 17302-17312 (2024). "Screening Multicomponent Alloys Using Evidence Theory and High-Throughput DFT Calculations for C2-Selective eCO2RR"
DOI: 10.1021/acs.jpcc.4c04180
Satoshi Hagiwara, Shoji Ishibashi, Minoru Otani, Phys. Rev. B 110, 155409 (2024). "Bias-dependent surface stress by density functional theory combined with the effective screening medium method"
DOI: 10.1103/PhysRevB.110.155409
Takafumi Ogawa, Kazuyuki Sato, Kazuhiro Mori, Shunsuke Kobayashi, Hiroki Moriwake, Yuichi Ikuhara, Akihide Kuwabara, J. Mater. Chem. A, 12, 31173 (2024). "Point-defect chemistry for ionic conduction in solid electrolytes with isovalent cation mixing"
DOI: 10.1039/d4ta05684a
Kosuke Kawai, Seong-Hoon Jang, Yuta Igarashi, Koji Yazawa, Kazuma Gotoh, Jun Kikkawa, Atsuo Yamada, Yoshitaka Tateyama, Masashi Okubo, Angew. Chem. Int. Ed. e202410971 (2024). "Proton Intercalation into an Open-Tunnel Bronze Phase with Near-Zero Volume Change"
DOI: 10.1002/anie.202410971
Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama, J. Mater. Chem. A, 12, 20879 (2024). "Computational discovery of stable Na-ion sulfide solid electrolytes with high conductivity at room temperature"
DOI: 10.1039/D4TA02522A
Zizhen Zhou, Huu Duc Luong, Bo Gao, Toshiyuki Momma, Yoshitaka Tateyama, ACS Appl. Mater. Interfaces 16, 42093−42099 (2024). "LiNbO3 and LiTaO3 Coating Effects on the Interface of the LiCoO2 Cathode: A DFT Study of Li-Ion Transport"
DOI: 10.1021/acsami.4c05737
Qianli Si, Shoichi Matsuda, Youhei Yamaji, Toshiyuki Momma, Yoshitaka Tateyama, Adv. Sci. 2402608 (2024). "Data-Driven Cycle Life Prediction of Lithium Metal-Based Rechargeable Battery Based on Discharge/Charge Capacity and Relaxation Features"
DOI: 10.1002/advs.202402608
Shengzhou Li, Tsuyoshi Miyazaki, Ayako Nakata, Phys. Chem. Chem. Phys (2024). "Theoretical search for characteristic atoms in supported gold nanoparticles: A large-scale DFT study"
DOI: 10.1039/d4cp01094a
Shihao Zhang, Fanshun Meng, Rong Fu, Shigenobu Ogata, Comput. Mater. Sci. 235, 112843 (2024). "Highly effcient and transferable interatomic potentials for α-iron and α-iron/hydrogen binary systems using deep neural networks"
DOI: 10.1016/j.commatsci.2024.112843
Satoki Ishiai, Katsuhiro Endo, Paul E. Brumby, Amadeu K. Sum, Kenji Yasuoka, J. Chem. Phys., 160, 064504 (2024). "Novel approach for designing order parameters of clathrate hydrate structures by graph neural network"
DOI: 10.1063/5.0177815
Yumi Yakiyama, Minghong Li, Dongyi Zhou, Tsuyoshi Abe, Chisato Sato, Kohei Sambe, Tomoyuki Akutagawa, Teppei Matsumura, Nobuyuki Matubayasi, Hidehiro Sakurai, J. Am. Chem. Soc. 146, 5224-5231 (2024). "Biased Bowl-Direction of Monofluorosumanene in the Solid State"
DOI: 10.1021/jacs.3c11311
Seishi Shimizu, Nobuyuki Matubayasi, Langmuir 40, 1666-1673 (2024). "Actual Amount Adsorbed as Estimated from the Surface Excess Isotherm"
DOI: 10.1021/acs.langmuir.3c02597
Jin-Yu Zhang, Gael Hynh, Fu-Zhi Dai, Tristan Albaret Shi-Hao Zhang, Shigenobu Ogata, J. Eur. Ceram. Soc. 44, 4243-4254 (2024). "A deep-neural network potential to study transformation-induced plasticity in zirconia"
DOI: 10.1016/j.jeurceramsoc.2024.01.007
笠松 秀輔, アンサンブル，26巻, p.48-54 (2024). "On-lattice機械学習モデルを用いた固溶体のアンサンブルサンプリング"
Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi, Tatsumi Aoyama, Sci. Technol. Adv. Mater. Meth. 3, 2284128 (2023). "Configuration sampling in multi-component multi-sublattice systems enabled by ab Initio Configuration Sampling Toolkit (abICS)"
DOI: 10.1080/27660400.2023.2284128
Stefan Hervø-Hansen, Daoyang Lin, Kento Kasahara, Nobuyuki Matubayasi, Chem. Sci. 15, 477-489 (2023). "Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects"
DOI: 10.1039/d3sc04617f
Hikari Shinya, Tetsuya Fukushima, Kazunori Sato, Shinobu Ohya, Hiroshi Katayama-Yoshida, APL Mater. 11, 111114 (2023). "Theoretical study on the origin of anomalous temperature-dependent electric resistivity of ferromagnetic semiconductor"
DOI: 10.1063/5.0165352
Fumiaki Kuroda, Satoshi Hagiwara, Minoru Otani, Phys. Rev. Mater. 7, 115402 (2023). "Structural changes in the lithium cobalt dioxide electrode: A combined approach with cluster expansion and Bayesian optimization"
DOI: 10.1103/PhysRevMaterials.7.115402
Zizhen Zhou, Claudio Cazorla, Bo Gao, Huu Duc Luong, Toshiyuki Momma, Yoshitaka Tateyama, ACS Appl. Mater. Interfaces 15, 53614-53622 (2023). "First-Principles Study on the Interplay of Strain and State-of-Charge with Li-Ion Diffusion in the Battery Cathode Material LiCoO2"
DOI: 10.1021/acsami.3c14444
Satoshi Hagiwara, Fumiaki Kuroda, Takahiro Kondo, Minoru Otani, ACS Appl. Mater. Interfaces 15, 50174-50184 (2023). "Electrocatalytic Mechanisms for an Oxygen Evolution Reaction at a Rhombohedral Boron Monosulfide Electrode/Alkaline Medium Interface"
DOI: 10.1021/acsami.3c10548
Kento Kasahara, Ren Masayama, Kazuya Okita, Nobuyuki Matubayasi, J. Chem. Phys. 159, 134103 (2023). "Elucidating protein-ligand binding kinetics based on returning probability theory"
DOI: 10.1063/5.0165692
Seishi Shimizu, Nobuyuki Matubayasi, Langmuir 39, 13820-13829 (2023). "Cooperativity in Sorption Isotherms"
DOI: 10.1021/acs.langmuir.3c01243
Susumu Fujii, Yuta Shimizu, Junji Hyodo, Akihide Kuwabara, Yoshihiro Yamazaki, Adv. Energy Mater. 13, 2301892 (2023). "Discovery of Unconverntional Proton-Conducting Inorganic Solids via Defect-Chemistry-Trained, Interpretable Machine Learning"
DOI: 10.1002/aenm.202301892
Seishi Shimizu, Nobuyuki Matubayasi, Langmuir 39, 12987-12998 (2023). "Sorption from Solution: A Statistical Thermodynamic Fluctuation Theory"
DOI: 10.1021/acs.langmuir.3c00804
Takuma Yagasaki, Nobuyuki Matubayasi, Langmuir 39, 13158–13168 (2023). "Molecular Dynamics Study of the Antifouling Mechanism of Hydrophilic Polymer Brushes"
DOI: 10.1021/acs.langmuir.3c01552
Si-Mian Liu, Shi-Hao Zhang, Shigenobu Ogata, Hui-Long Yang, Sho Kano, Hiroaki Abe, Wei-Zhong Han, Small 2300319 (2023). "Direct Observation of Vacancy-Cluster-Mediated Hydride Nucleation and the Anomalous Precipitation Memory Effect in Zirconium"
DOI: 10.1002/smll.202300319
Shota Goto, Kang Kim, Nobuyuki Matubayasi, ACS Polym. Au 3, 437-446 (2023). "Unraveling the Glass-like Dynamic Heterogeneity in Ring PolymerMelts: From Semiflexible to Stiff Chain"
DOI: 10.1021/acspolymersau.3c00013
Kazushi Fujimoto, Hiroaki Ishikawa, Zhiye Tang, Susumu Okazaki, Polymer 283, 126276 (2023). "All-atom molecular dynamics study of the impact fracture of glassy polymers. III: Compressive fracture of PC and PMMA"
DOI: 10.1016/j.polymer.2023.126276
Haruki Okumura, Tetsuya Fukushima, Hisazumi Akai, Masako Ogura, Solid State Commun. 373-374, 115257 (2023). "First-principles calculation of magnetocrystalline anisotropy of Y(Co,Fe,Ni,Cu)5 based on full-potential KKR Green's function method"
DOI: 10.1016/j.ssc.2023.115257