XMECP: Reaching State-of-the-Art MECP Optimization in Multiscale Complex Systems - Xu, Jiawei; Hao, Jian; Bu, Caijie; Meng, Yajie; Xiao, Han; Zhang, Minyi; Li, Chunsen (Journal of chemical theory and computation, 2024)
Keywords: Algorithms; Atomic energy levels; Complex systems; Electric fields; Electron transfer; Hydrogen bonds; Iron; Optimization; Oxygen; Quantum Electronic Structure; Residues; Spin-orbit interactions