2023 – Page 3 – Computational Chemical Science Center

yongw@princeton.edu Princeton University – Department of Chemistry

Yong Wang

Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics

Evaristo Villaseco Arribas, Lea M. Ibele, David Lauvergnat, Neepa T. Maitra and Federica Agostini, J. Chem. Theory Comput., 19, 21, 7787–7800 (2023) URL: https://doi.org/10.1021/acs.jctc.3c00845

Publications

Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics

Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics

Evaristo Villaseco Arribas, Patricia Vindel-Zandbergen, Saswata Roy and Neepa T. Maitra, Phys. Chem. Chem. Phys., 25, 26380-26395 (2023) URL: https://doi.org/10.1039/D3CP03464J

Publications

Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics

Molecular Rotations, Multiscale Order, Hyperuniformity, and Signatures of Metastability during the Compression/Decompression Cycles of Amorphous Ices

Maud Formanek, Salvatore Torquato, Roberto Car, and Fausto Martelli, J. Phys. Chem. B, 2023, 127, 17, 3946-3957 (2023) URL: https://doi.org/10.1021/acs.jpcb.3c00611

Publications

Yearly Archives: 2023

Yong Wang

Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics

Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics

Molecular Rotations, Multiscale Order, Hyperuniformity, and Signatures of Metastability during …