Papers - OGATA Shuji
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Design and Mechanistic Insights into α‑Helical p‑Terphenyl Guanidines as Potent Small-Molecule Antifreeze Agents Reviewed International coauthorship
Putri Nur Arina Mohd Ariff, Daniel M. Sedgwick, Kenta Iwasawa, Tatsuki Kiyono, Yuji Sumii, Ryoya Ikuta, Masayuki Uranagase, Hidehisa Kawahara, Santos Fustero, Shuji Ogata, and Norio Shibata
Journal of the American Chemical Society 146 26435 - 26441 2024.09
Authorship：Corresponding author Language：English Publishing type：Research paper (scientific journal)
DOI： 10.1021/jacs.4c09389
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Parameterization of a phase field model for ferroelectrics from molecular dynamics data Reviewed International coauthorship
Dilshod Durdiev, Frank Wendler, Michael Zaiser, Hikaru Azuma, Takahiro Tsuzuki, Shuji Ogata, Tomohiro Ogawa, Ryo Kobayashi, Masayuki Uranagase
Acta Materialia 283 120513-1 - 120513-14 2024.11
Language：English Publishing type：Research paper (scientific journal)
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Determining thermal activation parameters for ferroelectric domain nucleation in BaTiO3 from molecular dynamics simulations Reviewed International coauthorship
Dilshod Durdiev, Michael Zaiser, Frank Wendler, Takahiro Tsuzuki, Hikaru Azuma, Shuji Ogata, Ryo Kobayashi, and Masayuki Uranagase
Applied Physics Letters 124 132901-1 - 132901-5 2024.03
Language：English Publishing type：Research paper (scientific journal)
DOI： 10.1063/5.0187476
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Asymmetric Domain Nucleation from Dislocation Core in Barium Titanate: Molecular Dynamics Simulation using Machine-Learning Potential through Active Learning Invited Reviewed International coauthorship
Genki Deguch, Ryo Kobayashi, Hikaru Azuma, Shuji Ogata, Masayuki Uranagase, and Samuele Spreafico
Physica Status Solidi - Rapid Research Letters 2300292-1 - 2300292-10 2023.09
Language：English Publishing type：Research paper (scientific journal)
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Tuning Ferroelectric Properties of Barium Titanate by Lateral Strain: A Molecular Dynamics Simulation Study Invited Reviewed International coauthorship
Hikaru Azuma, Seiya Shimoi, Takahiro Tsuzuki, Ryo Kobayashi, Masayuki Uranagase, Genki Deguchi, Frank Wendler, Dilshod Durdiev, and Shuji Ogata
Physica Status Solidi-Rapid Research Letters 2300290-1 - 2300290-7 2023.09
Authorship：Corresponding author Language：English Publishing type：Research paper (scientific journal)
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Erratum to Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H+-shift Method Reviewed
Shuji Ogata and Masayuki Uranagase
J. Phys. Chem. B 127 6833 - 6834 2023.07
Authorship：Lead author Language：English Publishing type：Research paper (scientific journal)
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Probing Collective Terahertz Vibrations of hydrogen-bonded water network at buried electrochemical Interfaces Reviewed
Taichi Isogai, Masayuki Urangase, Kenta Motobayashi, Shuji Ogata, and Katsuyoshi Ikeda
Chem. Sci. 14 6531 - 6537 2023.05
Language：English Publishing type：Research paper (scientific journal)
DOI： 10.1039/d3sc01734f
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Protonation of Strained Epoxy Resin Under Wet Conditions via First-Principles Calculations using the H+-shift Method Reviewed
Shuji Ogata and Masayuki Uranagase
J. Phys. Chem. B 127 2629 - 2638 2023.03
Authorship：Lead author Language：English Publishing type：Research paper (scientific journal)
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Microscopic structure and migration of 90° ferroelectric domain wall in BaTiO3 determined via molecular dynamics simulations Reviewed International coauthorship
Hikaru Azuma, Shuji Ogata, Ryo Kobayashi, Masayuki Uranagase,Takahiro Tsuzuki, Dilshod Durdiev, and Frank Wendler
J. Appl.Phys. 133 104101-1 - 104101-9 2023.03
Authorship：Corresponding author Language：English Publishing type：Research paper (scientific journal)
DOI： 10.1063/5.0138489
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Pressure-assisted decomposition of tricresyl phosphate on amorphous FeO using hybrid QM-CL simulations Reviewed
Sota Hayashi, Naoki Uemura, Masayuki Uranagase, and Shuji Ogata
J. Comput. Chem. 44 766 - 776 2023.03
Authorship：Corresponding author Language：English Publishing type：Research paper (scientific journal)
DOI： 10.1002/jcc.27039
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Vacancy-assisted ferroelectric domain growth in BaTiO3 under an applied electric field: A molecular dynamics study Reviewed International coauthorship
Takahiro Tsuzuki, Shuji Ogata, Ryo Kobayashi, Masayuki Uranagase, Seiya Shimoi, Dilshod Durdiev, Frank Wendler
J. Appl. Phys. 131 194101-1 - 194101-10 2022.05
Authorship：Corresponding author Language：English Publishing type：Research paper (scientific journal)
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Protonation and weakening of an epoxy resin-SiO2 composite with silane coupling agents under moist conditions Reviewed
Shuji Ogata, Masayuki Uranagase, Yusuke Takahashi, Tomoya Kishi
MRS Commun. 12 315 - 321 2022.04
Authorship：Lead author Language：English Publishing type：Research paper (scientific journal)
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Nonequilibrium molecular dynamics method based on coarse-graining formalism: Application to a nonuniform temperature field system Reviewed International journal
Masayuki Uranagase and Shuji Ogata
Physical Review E 104 065301-1 - 065301-17 2021.12
Language：English Publishing type：Research paper (scientific journal)
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Effects of Mono/Di-Vacancies on Domain Growth of BaTiO3: An Atomistic Computer Simulation Study Reviewed International coauthorship International journal
Takahiro Tsuzuki, Shuji Ogata, Ryo Kobayashi, et al
Proc. of the International Conference on Electrical, Computer, Communications and Mechatronics Engineering 2021.10
Language：English Publishing type：Research paper (international conference proceedings)
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First-Principles Simulation Study on the Weakening of Silane Coupling to Silica under Alkaline Conditions Reviewed International journal
Shuji Ogata, Masayuki Uranagase
J. Phys. Chem. C 2021.10
Authorship：Lead author Language：English Publishing type：Research paper (scientific journal)
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First-Principles Calculations of the Protonation and Weakening of Epoxy Resin under Wet Conditions Reviewed International journal
Shuji Ogata, Masayuki Uranagase, Yusuke Takahashi, and Tomoya Kishi
J. Phys. Chem. B 2021.07
Authorship：Lead author Language：English Publishing type：Research paper (scientific journal)
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FE-CLIP: a tool for the calculation of the solid-liquid interfacial free energy Reviewed International journal
Masayuki Uranagase and Shuji Ogata
Comp. Phys. Commun. 2020.03
Language：English Publishing type：Research paper (scientific journal)
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Large-scale DFT simulation of quinone molecules encapsulated in single-walled carbon nanotube for novel Li-ion battery cathode Reviewed International journal
Takahiro Tsuzuki, Shuji Ogata, and Masayuki Uranagase
Computational Materials Science 171 109281-1 - 109281-8 2020.01
Authorship：Lead author Language：English Publishing type：Research paper (scientific journal)
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Hybrid Quantum-Classical Simulation of Li Ion Dynamics and the Decomposition Reaction of Electrolyte Liquid at a Negative- Electrode/Electrolyte Interface Reviewed International journal
Nobuko Ohba, Shuji Ogata, and Ryoji Asahi
J. Phys. Chem. C 123 9673 - 9679 2019.06
Language：English Publishing type：Research paper (scientific journal)
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Efficient scheme for calculating work of adhesion between a liquid and polymer-grafted substrate Reviewed International journal
M. Uranagase, S. Ogata, K. Tanaka, H. Mori, and S. Tajima
J. Chem. Phys. 149 064703-1 - 064703-9 2018.08
Language：English Publishing type：Research paper (scientific journal)
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