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The Journal of Chemical Physics|December 18, 2016
Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: An ab initio molecular dynamics studyKohei Shimamura, Tomoya Hakamata, Fuyuki Shimojo, et al.The Journal of Physical Chemistry Letters|May 9, 2024
Molecular Autonomous Pathfinder Using Deep Reinforcement LearningKen-Ichi Nomura, Ankit Mishra, Tian Sang, et al.Nano Letters|June 25, 2014
Hydrogen-on-demand using metallic alloy nanoparticles in waterKohei Shimamura, Fuyuki Shimojo, Rajiv K Kalia, et al.Nanoscale|January 16, 2018
Semiconductor-metal structural phase transformation in MoTe<sub>2</sub> monolayers by electronic excitationAravind Krishnamoorthy, Lindsay Bassman Oftelie, Rajiv K Kalia, et al.Nature Communications|July 2, 2026
Chemical intuition on bond-dissociation energies as an emergent ability of universal machine-learning interatomic potentialsShinnosuke Hattori, Kohei Shimamura, Ken-Ichi Nomura, et al.Journal of Chemical Information and Modeling|July 5, 2022
Neural Network for Principle of Least ActionBeibei Wang, Shane Jackson, Aiichiro Nakano, et al.The Journal of Physical Chemistry Letters|August 29, 2025
Photoinduced Phase Transition of Diamond: A Nonadiabatic Quantum Molecular Dynamics StudyShogo Fukushima, Nabankur Dasgupta, Rajiv K Kalia, et al.The Journal of Physical Chemistry Letters|October 9, 2018
Role of H Transfer in the Gas-Phase Sulfidation Process of MoO<sub>3</sub>: A Quantum Molecular Dynamics StudyChunyang Sheng, Sungwook Hong, Aravind Krishnamoorthy, et al.The Journal of Physical Chemistry Letters|November 19, 2020
Photoexcitation Induced Ultrafast Nonthermal Amorphization in Sb<sub>2</sub>Te<sub>3</sub>Subodh C Tiwari, Rajiv K Kalia, Aiichiro Nakano, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|June 30, 2018
Photo-induced lattice contraction in layered materialsHiroyuki Kumazoe, Aravind Krishnamoorthy, Lindsay Bassman, et al.Pageof 248