論文 / Papers
Shinichi Kumakura, Yusuke Miura, Kei Kubota, Ryoichi Tatara, Eun Jeong Kim, Huu Duc Luong, Yoshitaka Tateyama, Yoshinobu Miyazaki, Tomohiro Saito, Shinichi Komaba, J. Am. Chem. Soc. (2026). "Defect Electrochemistry in Stabilizing Corrugated Layered NaMnO2"
DOI: 10.1021/jacs.5c19128
Shihao Zhang, Yan Li, Eita Tochigi, Kimitaka Higuchi, Yin Zhang, Shigeo Arai, Ting Zhu, Shigenobu Ogata, Atsutomo Nakamura, J. Mater. Sci. Technol. 269, 173-182 (2026). "Formation of a one-dimensional dislocation loop array in wurtzite zincoxide at ambient temperature"
DOI: 10.1016/j.jmst.2026.01.004
Yuki Ito, Yusuke Yasuda, Yukako Konishi, Taiki Shiba, Kaoru Dokko, Kazushi Fujimoto, J. Phys. Chem. C, 130, 1327–1337 (2026). "Composition-Dependent Structure and Dynamics of Lithium-Sulfur Battery Electrolytes Revealed by Molecular Dynamics Simulations"
DOI: 10.1021/acs.jpcc.5c06814
Kokoro Shikata, Kento Kasahara, Nozomi Morishita Watanabe, Hiroshi Umakoshi, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys. 163, 245101 (2025). "Dual effect of cholesterol on interfacial water dynamics in lipid membranes: Interplay between membrane packing and hydration"
DOI: 10.1063/5.0293607
Dan Ito, Toshiyuki Momma, Yoshitaka Tateyama, Chem. Mater. 38, 1144-1153 (2026). "Interplay of Hydration and Framework Dynamics for Na+ Diffusion in Defect-Free Mn-Based Prussian Blue Analogues: First-Principles Calculations"
DOI: 10.1021/acs.chemmater.5c02436
Yutaka Maruyama, Nobuyuki Matubayasi, J. Phys. Chem. B, 129, 13230-13241 (2025). "Correlation between Solvation Free Energy and Solute-Solvent Interaction Energy in Energy Representation Theory"
DOI: 10.1021/acs.jpcb.5c06310
Takuma Yagasaki, Nobuyuki Matubayasi, Langmuir, 41, 32394-32404 (2025). "Salt Effects on the Adsorption of Organic Molecules on Nonionic and Zwitterionic Polymer Brushes"
DOI: 10.1021/acs.langmuir.5c04061
Yuki Kitamura, Yusuke Yasuda, Junya Metoki, Shogo Tsujino, Kazuma Yoshimura, Takahide Watanabe, Kazushi Fujimoto, RSC Adv. 15, 45514-45523(2025). "Locally ordered junctions govern diffusion in triglycerides: insights from molecular dynamics simulations"
DOI: 10.1039/d5ra07973j
Che-an Lin, Huu Duc Luong, Ryoma Sasaki, Yoshitaka Tateyama, Adv. Energy Mater. 16, e05227 (2026). "Unveiling Dominant Processes of Na Cluster Formation and Na-Ion Diffusion in Hard Carbon Nano-Pore: a DFT-MD Study"
DOI: 10.1002/aenm.202505227
Yutaka Maruyama, Ryoma Kaji, Nobuyuki Matubayas, J. Chem. Theory Comput. 21, 10503-10514 (2025). "Truncated Hypernetted Chain Approximation: Accurate Functional for Energy Representation Theory"
DOI: 10.1021/acs.jctc.5c01239
Yuri Nara, Kento Kasahara, Kiyoshi Yagi, Kang Kim, Nobuyuki Matubayasi, Hiroyoshi Kawakami, Manabu Tanaka, ACS Appl. Polym. Mater. 7, 13971-13981 (2025). "Ion Transport Analysis of Anion-Exchange Membranes in Various Hydration States: Combining Experiments with Molecular Dynamics Simulation"
DOI: 10.1021/acsapm.5c03130
Fan-Shun Meng, Shuhei Shinzato, Kazuki Matsubara, Jun-Ping Du, Peijun Yu, Shigenobu Ogata, JOM-J. Miner. Met. Mater. Soc. 77, 8101–8117 (2025). "A Neural Network Interatomic Potential for the Ternary α-Fe-C-H System: Toward Mesoscale Atomistic Simulations of Hydrogen Embrittlement in Steel"
DOI: 10.1007/s11837-025-07721-4
Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Tetsuya Yamada, Katsuya Teshima, Small Methods, 9, e01289 (2025). "First-Principles Study on the Interfacial Cathode-Contact Stability and Li Diffusivity of N-Doped Li6Zr2O7 for All-Solid-State Li-Ion Batteries"
DOI: 10.1002/smtd.202501289
Masatsugu Nishida, Kotaro Fujiwara, Tetsuya Taketsugu, Masato Kobayashi, J. Comput. Chem. 46, e70255 (2025). "Divide-And-Conquer Extended Tight-Binding Molecular Dynamics: A General-Purpose, Very Large-Scale Quantum Molecular Dynamics Method"
DOI: 10.1002/jcc.70255
Hidekazu Kojima, Kenshin Mukae, Takuma Yagasaki, Nobuyuki Matubayasi, Macromolecules, 58, 10224-10237 (2025). "Dissolution and Diffusion of Small Molecules in the Amorphous and Crystalline States of Polymers Studied with All-Atom Molecular Dynamics Simulation"
DOI: 10.1021/acs.macromol.5c01679
Kota Tsujikawa, Junji Hyodo, Susumu Fujii, Kazuki Takahashi, Yuto Tomita, Nai Shi, Yasukazu Murakami, Shusuke Kasamatsu, Yoshihiro Yamazaki, Nat. Mater. 24, 1949-1956(2025). "Mitigating proton trapping in cubic perovskite oxides via ScO6 octahedral networks"
DOI: 10.1038/s41563-025-02311-w
Dan Wei, Yun-Jiang Wang, Shigenobu Ogata, Acta Mater. 298, 121385 (2025). "Statistical structural mechanism for shear localization in amorphous materials"
DOI: 10.1016/j.actamat.2025.121385
Nobuyuki Matubayasi, Tuan Minh Do, Dominik Horinek, Polym. J. 57, 773-784 (2025). "Free-energy analysis of cosolvent effects on biomolecular aggregation"
DOI: 10.1038/s41428-025-01041-9
Bo Gao, Randy Jalem, Yoshitaka Tateyama, J. Mater. Chem. A, 13, 30370 (2025). "Ion diffusion driven by dynamic lattice deformations in perovskite solid electrolytes"
DOI: 10.1039/D5TA03232F
Si-Mian Liu, Shi-Hao Zhang, Hiroaki Abe, Shigenobu Ogata, Wei-Zhong Han, Acta Mater. 298, 121366 (2025). "Kinked basal dislocation loops for anomalous annealing hardening in irradiated zirconium"
DOI: 10.1016/j.actamat.2025.121366
Ryo Okabe, Natsuumi Ito, Yuya Matsubara, Nozomi Morishita Watanabe, Hiroshi Umakoshi, Kento Kasahara, Nobuyuki Matubayasi, J. Chem. Phys. 163, 034708 (2025). "Characterizing the embedded states of a fluorescent probe within a lipid bilayer using molecular dynamics simulations"
DOI: 10.1063/5.0279530
Shinichi Kumakura, Kei Kubota, Syuhei Sato, Yusuke Miura, Huu Duc Luong, Eun Jeong Kim, Yoshinobu Miyazaki, Tomohiro Saito, Yoshitaka Tateyama, Shinichi Komaba, Adv. Mater. 37, 2507011 (2025). "Synthesis and Electrochemistry of Stacking Fault-Free β-NaMnO2"
DOI: 10.1002/adma.202507011
Satoshi Hagiwara, Takuya Murata, Minoru Otani, Corrosion Sci. 256, 113150 (2025). "Anion adsorption-induced charge separation at the alumina/aluminum interface"
DOI: 10.1016/j.corsci.2025.113150
Kohei Yoshikawa, Kentaro Yano, Shota Goto, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys. 163, 024508 (2025). "Graph neural network-based structural classification of glass-forming liquids and its interpretation via self-attention mechanism"
DOI: 10.1063/5.0277279
Yutaka Maruyama, Hidekazu Kojima, Nobuyuki Matubayasi, J. Comput. Chem. 46, e70152 (2025). "ERmod-OpenACC: GPU Acceleration of Solvation Free Energy Calculation With Energy-Representation Theory"
DOI: 10.1002/jcc.70152
Dan Ito, Seong-Hoon Jang, Hideo Ando, Toshiyuki Momma, Yoshitaka Tateyama, J. Am. Chem. Soc. 147, 25441–25453 (2025). "Dissimilar Diffusion Mechanisms of Li+, Na+, and K+ Ions in Anhydrous Fe-Based Prussian Blue Cathode"
DOI: 10.1021/jacs.5c05274
Takuma Yagasaki, Nobuyuki Matubayasi, J. Phys. Chem. B, 129, 5234-5244 (2025). "Molecular Dynamics Simulations of Concentrated and Dilute Aqueous Solutions of Poly(N-Isopropylacrylamide) Using a Modified OPLS-AA Model"
DOI: 10.1021/acs.jpcb.5c00789
Youngkyu Kim, Susumu Fujii, Wataru Sekimoto, Chanhyeok Kim, Thang Tran, Masato Yoshiya, Hiroshi Kageyama, J. Phys. Chem. C, 129, 9282 (2025). "Lattice Dynamics and Ionic Transport in Antiperovskites M3XCh (M = Li, Na; X = H, F; Ch = S, Se, Te): A First-Principles Study Incorporating Anharmonicity and Vacancy Effects"
DOI: 10.1021/acs.jpcc.5c01371
Qianli Si, Shoichi Matsuda, Yasunobu Ando, Toshiyuki Momma, Yoshitaka Tateyama, Adv. Sci. 2502336 (2025). "Capacity Estimation and Knee Point Prediction Using Electrochemical Impedance Spectroscopy for Lithium Metal Battery Degradation via Machine Learning"
DOI: 10.1002/advs.202502336
Ruixiao Zheng, Maowen Liu, Junping Du, Hongbo Xie, Wu Gong, Yangyang Cheng, Shigenobu Ogata, Nobuhiro Tsuji, Acta Mater. 293, 121098 (2025). "Extraordinary hardening-by-annealing in bulk ultrafine grained magnesium with ultra-lo3w yttrium addition"
DOI: 10.1016/j.actamat.2025.121098
Ikki Takahashi, Yoshiki Hieda, Minoru Kato, Yusuke Yasuda, Kazushi Fujimoto, ACS Appl. Nano Mater. 8, 9276-9285 (2025). "Mechanistic Insights into Yielding and Fracture of Polymer Nanoparticles under Compression via All-Atom Molecular Dynamics Simulations for Applications in Anisotropic Conductive Adhesives"
DOI: 10.1021/acsanm.5c00785
Asaya Fujita, Hiroyuki Nakayama, Tetsuya Fukushima, J. Mater. Res. Technol. 36, 4714 (2025). "Interrelation between caloric characteristics and electronic / atomic structures in solid-state latent heat storage NiTi alloys"
DOI: 10.1016/j.jmrt.2025.04.059
Huu Duc Luong, Zizhen Zhou, Yoshitaka Tateyama, J. Power Sources, 641, 236854 (2025). "Simultaneous migration mechanism of Co-O couple toward spinel-like Co3O4 formation on LixCoO2 surfaces"
DOI: 10.1016/j.jpowsour.2025.236854
Rana Hossain, Shigenobu Ogata, commun. Mater. 6, 51 (2025). "Unveiling kink band formation mechanism in MAX phases"
DOI: 10.1038/s43246-025-00766-7
Masato Kobayashi, Ryosuke Kodama, Tomoko Akama, Tetsuya Taketsugu, Chemistry, 7, 46 (2025). "Fragmentation-Based Linear-Scaling Method for Strongly Correlated Systems: Divide-and-Conquer Hartree–Fock–Bogoliubov Method, Its Energy Gradient, and Applications to Graphene Nano-Ribbon Systems"
DOI: 10.3390/chemistry7020046
Hajime Kimizuka, Shigenobu Ogata, Bo Thomsen, Motoyuki Shiga, J. Phys.-Condens. Matter, 37, 193001 (2025). "Ab initio path-integral simulations of hydrogen-isotope diffusion in face-centred cubic metals"
DOI: 10.1088/1361-648X/adc060
Fan-Shun Meng, Jiu-Hui Li, Shuhei Shinzato, Kazuki Matsubara, Wen-Tong Geng, Shigenobu Ogata, Comput. Mater. Sci. 253, 113812 (2025). "Formation of three-dimensional dislocation networks in α-iron twist grain boundaries: Insights from first-principles neural network interatomic potentials"
DOI: 10.1016/j.commatsci.2025.113812
Tuan Minh Do, Nobuyuki Matubayasi, Dominik Horinek, Phys. Chem. Chem. Phys. 27, 6325-6333 (2025). "Development of a force field for ATP – how charge scaling controls self-association"
DOI: 10.1039/d4cp04270k
Ryoma Sasaki, Yoshitaka Tateyama, Debra J. Searles, PRX Energy 4, 013005 (2025). "Constant-Current Nonequilibrium Molecular Dynamics Approach for Accelerated Computation of Ionic Conductivity Including Ion-Ion Correlation"
DOI: 10.1103/PRXEnergy.4.013005
Heting Liao, Jun-Ping Du, Hajime Kimizuka, Shigenobu Ogata, Comput. Mater. Sci. 251, 113771 (2025). "Atomistic simulation of Guinier–Preston zone nucleation kinetics in Al–Cu alloys: A neural network-driven kinetic Monte Carlo approach"
DOI: 10.1016/j.commatsci.2025.113771
Shunsuke Ogita, Yoshiki Ishii, Go Watanabe, Hitoshi Washizu, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys. 162, 054905 (2025). "Atomistic analysis of nematic phase transition in 4-cyano-4'-n-alkyl biphenyl liquid crystals: Sampling for the first-order phase transition and the free-energy decomposition"
DOI: 10.1063/5.0242416
Shihao Zhang, Shigenobu Ogata, J. Am. Ceram. Soc. e20406 (2025). "Dislocation plasticity in c-axis nanopillar compression of wurtzite ceramics: A study using neural network potentials"
DOI: 10.1111/jace.20406
Stefan Hervø-Hansen, Kazuya Okita, Kento Kasahara, Nobuyuki Matubayasi, J. Chem. Theory Comput. 21, 1064-1077 (2025). "Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization"
DOI: 10.1021/acs.jctc.4c01000
Akitaka Nakanishi, Shusuke Kasamatsu, Jun Haruyama, Osamu Sugino, J. Phys. Chem. C, 129, 2403 (2025). "Defect Segregation, Water Layering, and Proton Transfer at Zirconium Oxynitride/Water Interface Examined Using Neural Network Potential"
DOI: 10.1021/acs.jpcc.4c05857
Seishi Shimizu, Nobuyuki Matubayasi, Langmuir, 41, 2103-2110 (2025). "Gas and Liquid Isotherms: The Need for A Common Foundation"
DOI: 10.1021/acs.langmuir.4c04324
Kazuya Okita, Yusei Maruyama, Kento Kasahara, Nobuyuki Matubayasi, J. Chem. Phys. 162, 034103 (2025). "Flexible framework of computing binding free energy using the energy representation theory of solution"
DOI: 10.1063/5.0242641
Bo-Qing Li, Irene J. Beyerlein, Shuhei Shinzato, Shigenobu Ogata, Wei-Zhong Han, J. Mater. Sci. Technl. 203, 167-179 (2024). "Mechanism of solute hardening and dislocation debris-mediated ductilization in Nb-Si alloy"
DOI: 10.1016/j.jmst.2024.03.052
Kazushi Fujimoto, Hiroaki Ishikawa, Minoru Shimooka, Toshihiro Kaneko, Susumu Okazaki, J. Phys. Chem. B, 129, 524-531 (2025). "Molecular Mechanistic Analysis of Liquid-Crystalline Polymers Composed of p‑Hydroxybenzoic Acid I: Thermal Properties"
DOI: 10.1021/acs.jpcb.4c06169
Seishi Shimizu, Nobuyuki Matubayasi, Ind. Eng. Chem. Res. 64, 833-842 (2025). "Multiplicativity in Solubility Isotherms"
DOI: 10.1021/acs.iecr.4c03215
Fan-Shun Meng, Shuhei Shinzato, Shihao Zhang, Kazuki Matsubara, Jun-Ping Du, Peijun Yu, Wen-Tong Geng, Shigenobu Ogata, Acta Mater. 281, 120408 (2024). "A highly transferable and efficient machine learning interatomic potentials stud of a-Fe-C binary system"
DOI: 10.1016/j.actamat.2024.120408
Feye-Feng Lu, Huu Duc Luong, Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama, Hong-Kang Tian, J. Power Sources, 628, 235906 (2025). "Dual influence of protonation on Li-ion transport in garnet solid electrolytes: A first-principles study"
DOI: 10.1016/j.jpowsour.2024.235906
Shihao Zhang, Yan Li, Shuntaro Suzuki, Atsutomo Nakamura, Shigenobu Ogata, npj Comput. Mater. 10, 266 (2024). "Neural netork potential for dislocation plasticit in ceramics"
DOI: 10.1038/s41524-024-01456-7
Kenta Matsutani, Shusuke Kasamatsu, Takeshi Usuki, J. Chem. Phys. 161, 204103 (2024). "Comparison of intermediate-range order in GeO2 glass: Molecular dynamics using machine-learning interatomic potential vs reverse Monte Carlo fitting to experimental data"
DOI: 10.1063/5.0240087
Susumu Fujii, Junji Hyodo, Kazuki Shitara, Akihide Kuwabara, Shunsuke Kasamatsu, Yoshihiro Yamazaki, Sci. Technol. Adv. Mater. 25, 2416383 (2024). "Emerging computational and machine learning methodologies for proton-conducting oxides: materials discovery and fundamental understanding"
DOI: 10.1080/14686996.2024.2416383
Shihao Zhang, Shihao Zhu, Fanshun Meng, Shigenobu Ogata, Int. J. Hydrogen Energy, 90, 246-256 (2024). "Hydrogen and vacancy concentrations in a-iron under high hydrogen gas pressure and external stress: A first-principles neural network simulation study"
DOI: 10.1016/j.ijhydene.2024.09.378
Gaobing Wei, Hongxian Xie, Jun-Ping Du, Tingting He, Guanghong Lu, Shigenobu Ogata, Acta Mater. 280, 120325 (2024). "Disconnection units of twinning in body-centered-cubic metals"
DOI: 10.1016/j.actamat.2024.120325
新屋 ひかり, セラミックス 59, 784-787 (2024). "強磁性半導体の特異な伝導特性"
Seishi Shimizu, Nobuyuki Matubayasi, J. Phys. Chem. B, 128, 10915-10924 (2024). "Temperature Dependence of Hydrotropy"
DOI: 10.1021/acs.jpcb.4c04619
Rong Fu, Zhiyuan Rui, Junping Du, Shihao Zhang, Fanshun Meng, Shigenobu Ogata, J. Mater. Sci. Technl. 222, 290-303 (2025). "Temperature and loading-rate dependent critical stress intensity factor of dislocation nucleation from crack tip: Atomistic insights into crack at slant wtin boundaries in Nano-twinned TiAl alloys"
DOI: 10.1016/j.jmst.2024.10.007
Haruki Okumura, Tetsuya Fukushima, Taro Fukazawa, Takashi Miyake, Hisazumi Akai, Masako Ogura, J. Phys.-Condens. Matter, 37, 015802 (2025). "Optimizing the composition of (Ce,La)(Co,Fe)5 for permanent magnet applications using density functional theory"
DOI: 10.1088/1361-648X/ad80f0
Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama, Adv. Energy Sustain. Res. 5, 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
Takuma Yagasaki, Nobuyuki Matubayasi, Langmuir, 40, 15046-15058 (2024). "High Antifouling Performance of Weakly Hydrophilic Polymer Brushes: A Molecular Dynamics Study"
DOI: 10.1021/acs.langmuir.4c01365
Yuya Matsubara, Ryo Okabe, Ren Masayama, Nozomi Morishita Watanabe, Hiroshi Umakoshi, Kento Kasahara, Nobuyuki Matubayasi, J. Chem. Phys. 161, 024108 (2024). "A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation"
DOI: 10.1063/5.0214401
Kokoro Shikata, Kento Kasahara, Nozomi Morishita Watanabe, Hiroshi Umakoshi, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys. 161, 015102 (2024). "Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures"
DOI: 10.1063/5.0208008
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
Yangen Li, Jun-Ping Du, Shuhei Shinzato, Shigenobu Ogata, npj Comput. Mater. 10, 134 (2024). "Tunable interstitial and vacancy diffusivity by chemical ordering control in CrCoNi medium-entropy alloy"
DOI: 10.1038/s41524-024-01322-6
Shengzhou Li, Tsuyoshi Miyazaki, Ayako Nakata, Phys. Chem. Chem. Phys 26, 20251-20260 (2024). "Theoretical search for characteristic atoms in supported gold nanoparticles: A large-scale DFT study"
DOI: 10.1039/d4cp01094a
Seishi Shimizu, Nobuyuki Matubayasi, J. Phys. Chem. B, 128, 5713-5726 (2024). "Synergistic Solvation as the Enhancement of Local Mixing"
DOI: 10.1021/acs.jpcb.4c01582
Ikki Yasuda, Katsuhiro Endo, Noriyoshi Arai, Kenji Yasuoka, Comm. Chem. 7, 117 (2024). "In-layer inhomogeneity of molecular dynamics in quasi-liquid layers of ice"
DOI: 10.1038/s42004-024-01197-0
Seishi Shimizu, Nobuyuki Matubayasi, Langmuir, 40, 11504-11515 (2024). "Sorption Hysteresis: A Statistical Thermodynamic Fluctuation Theory"
DOI: 10.1021/acs.langmuir.4c00606
Kazushi Okada, Takuma Kikutsuji, Kei-ichi Okazaki, Toshifumi Mori, Kang Kim, Nobuyuki Matubayasi, J. Chem. Phys. 160, 174110 (2024). "Unveiling interatomic distances influencing the reaction coordinates in alanine dipeptide isomerization: An explainable deep learning approach"
DOI: 10.1063/5.0203346
Le Li, Jun-Ping Du, Shigenobu Ogata, Haruyuki Inui, Acta Mater. 269, 119775 (2024). "Variation of first pop-in loads in nanoindentation to detect chemical short-range ordering in the equiatomic Cr-Co-Ni medium-entropy alloy"
DOI: 10.1016/j.actamat.2024.119775
Kazuya Okita, Natsuumi Ito, Nozomi Morishita-Watanabe, Hiroshi Umakoshi, Kento Kasahara, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys. 26, 12852-12861 (2024). "Solvation dynamics on the diffusion timescale elucidated using energy-represented dynamics theory"
DOI: 10.1039/d4cp00235k
Seishi Shimizu, Ondřej Vopička, Karel Friess, Nobuyuki Matubayasi, Physica A, 642, 129753 (2024). "Simple and complex sorption−solution isotherms for membrane polymers: A statistical thermodynamic fluctuation theory"
DOI: 10.1016/j.physa.2024.129753
Jin-Li Cao, Wen-Qiang Xie, Jian-Bo Lin, Xin-Fu He, Vei Wang, Shigenobu Ogata, Wen-Tong Geng, J. Nucl. Mater. 592, 154965 (2024). "Off-center positioning of helium in a vacancy in metals"
DOI: 10.1016/j.jnucmat.2024.154965
Seishi Shimizu, Nobuyuki Matubayasi, J. Phys. Chem. Lett. 15, 3683-3689 (2024). "Replacing the Langmuir Isotherm with the Statistical Thermodynamic Fluctuation Theory"
DOI: 10.1021/acs.jpclett.4c00281
Tuan Minh Do, Dominik Horinek, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys. 26, 11880-11892 (2024). "How ATP suppresses the fibrillation of amyloid peptides: analysis of the free-energy contributions"
DOI: 10.1039/d4cp00179f
Akie Kowaguchi, Paul E. Brumby, Kenji Yasuoka, J. Chem Inf. Model. 64, 4673-4686 (2024). "Hysteresis Elimination for an Anisotropic Liquid-Crystal Model via Molecule Design and Replica-Exchange Optimization"
DOI: 10.1021/acs.jcim.4c00078
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"
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