Kohei Shimamura, Shinnosuke Hattori, Ken ichi Nomura, Akihide Koura, Fuyuki Shimojo. Thermal conductivity calculation using homogeneous non-equilibrium molecular dynamics simulation with Allegro. International Journal of Heat and Mass Transfer. 2024. 234. 126106
A. Irie, A. Koura, K. Shimamura, F. Shimojo. Phase behavior and atomic dynamics in RbxNa1-x: insights from machine learning interatomic potentials based onab initiomolecular dynamics. Journal of physics. Condensed matter : an Institute of Physics journal. 2024. 37. 6
Hinata Hokyo, Kai Ito, Rajiv K Kalia, Rehan Kapadia, Aiichiro Nakano, Kohei Shimamura, Fuyuki Shimojo, Priya Vashishta. Photoinduced Negative Differential Resistance at a Graphene/Silicon Interface: A Nonadiabatic Quantum Molecular Dynamics Study. The journal of physical chemistry letters. 2024. 9226-9232
Kai Ito, Hironori Shimakura, Shuta Tahara, Koji Ohara, Akihide Koura, Kohei Shimamura, Fuyuki Shimojo. Intermolecular Correlations in Liquid Lactic Acid Based on ab initio Molecular Dynamics Simulations Combined with High-Energy X-ray Diffraction Measurements. Journal of the Physical Society of Japan. 2024
Aiichiro Nakano, Rajiv Kalia, Ken-ichi Nomura, Kohei Shimamura, Fuyuki Shimojo, Priya Vashishta. Large spatiotemporal-scale quantum molecular dynamics simulations: A divide-conquerrecombine approach. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2015. 249
Development of Machine-Learning Interatomic Potential Driven MD Simulations for Thermodynamic and Transport Property Estimation in Equilibrium and Non-Equilibrium Systems
(Workshop on phase space sampling using molecular simulation: Celebrating the 40th year of Nosé dynamics (NOSE 40) 2024)