1999 - Research and development of ab initio molecular-dynamics method
1997 - 1998 液体カルコゲンにおける非金属・金属転移の第一原理シミュレーション
1998 - 液体金属・半導体の構造と電子状態の理論的研究
1998 - Theoretical study on the structural and electronic properties of liquid metals and liquid semiconductors
1997 - 1997 第一原理分子動力学法によるセリア系酸化物中のプロトン伝導機構の研究
1996 - 1996 液体セレンにおける非金属・金属転移の第一原理シミュレーション
1996 - 1996 第一原理分子動力学法によるペロブスカイト型酸化物中のプロトン伝導機構の研究
1995 - 1995 固体内高速イオン移動現象とその電子状態の第一原理シミュレーション
全件表示
論文 (378件):
Yifei Wang, Thomas Linker, K.M. Abu Hurayra Lizu, Luis A. Ortiz-Flores, Deepak Kamal, Jierui Zhou, Hiep Nguyen, Chuanyang Li, Wenqiang Gao, Antigoni Konstantinou, Lihua Chen, Bryan D. Huey, Rampi Ramprasad, Aiichiro Nakano, Fuyuki Shimojo, Priya Vashishta, Yang Cao. Ultrahigh energy density in high-temperature polymer dielectric reinforced by bilayer nanocoating. Chemical Engineering Journal. 2025. 507. 160613-1-160613-7
Ayu Irie, Akihide Koura, Kohei Shimamura, and Fuyuki Shimojo. Phase Behavior and Atomic Dynamics in Rb$_x$Na$_{1-x}$: Insights from Machine Learning Interatomic Potentials based on Ab Initio Molecular Dynamics. Journal of Physics: Condensed Matter. 2024. 37. 65401-1-65401-9
Ayu Irie, Anikeya Aditya, Ken-ichi Nomura, Shogo Fukushima, Shinnosuke Hattori, Rajiv K. Kalia, Aiichiro Nakano, Vadim Rodin, Fuyuki Shimojo, Shigetaka Tomiya, and Priya Vashishta. Thermoelectric Grain-Boundary Superlattice in Monolayer MoS$_2. The Journal of Physical Chemistry C. 2024. 128. 16172-16178
Hinata Hokyo, Kai Ito, Rajiv K. Kalia, Rehan Kapadia, Aiichiro Nakano, Kohei Shimamura, Fuyuki Shimojo, and Priya Vashishta. Photoinduced negative differential resistance at a graphene/silicon interface: a nonadiabatic quantum molecular dynamics study. The Journal of Physical Chemistry Letters. 2024. 15. 9226-9232
Kohei Shimamura, Shinnosuke Hattori, Ken-ichi Nomura, Akihide Koura, and Fuyuki Shimojo. Thermal Conductivity Calculation using Homogeneous Non-equilibrium Molecular Dynamics Simulation with Allegro. International Journal of Heat and Mass Transfer. 2024. 234. 126106-1-126106-8
Large Spatiotemporal-scale Material Simulations on Petaflops Computers
Multiscale Simulation Methods in Molecular Sciences}, edited by J. Grotendorst, N. Attig, S. Blugel, and D. Marx (John von Neumann Institut furComputing, Julich, Germany) 2009
Atomic Dynamics in Superionic Conductors by ab initio Molecular-Dynamics Simulations
Physics of Solid State Ionics, edited by T. Sakuma & H. Takahashi (Research Signpost, Kerala) 2006
Virtualization-Aware Application Framework for Hierarchical Multiscale Simulations on a Grid
COMPUTATIONAL METHODS IN LARGE SCALE SIMULATION, edited by Khin-Yong Lam & Heow-Pueh Lee (World Scientific, Singapore) 2005