Papers
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
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. 2507011 (2025). "Synthesis and Electrochemistry of Stacking Fault-Free β-NaMnO2"
DOI: 10.1002/adma.202507011
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
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
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
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
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"
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
Ho Ngoc Nam, Quan Manh Phung, Katsuhiro Suzuki, Hikari Shinya, Akira Masago, Tetsuya Fukushima, Kazunori Sato, J. Mater. Chem. A, 12, 451-459 (2024). "Exploring finite-temperature electronic transport in CoSi alloys with transition metals (Cr, Mn, Fe, and Ni) using the KKR-CPA method"
DOI: 10.1039/d3ta06259g
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: 10.1039/D5TA03232F
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. 2507011 (2025). "Synthesis and Electrochemistry of Stacking Fault-Free β-NaMnO2"
DOI: 10.1002/adma.202507011
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
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
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
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
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"
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