Jian-Ping Wang

Symmetry- and Anharmonicity-Controlled Intramolecular Vibrational Energy Flow in Isolated Nitromethane: Ab Initio Molecular Dynamics Simulations

Mode-specific intramolecular vibrational energy redistribution is a key elementary process in the earliest molecular response of energetic materials, yet a quantitative, mode-resolved description of its microscopic driving forces remains challenging. Here we combine density functional theory (DFT), ab initio molecula...