Shadow Molecular Dynamics for a Charge-Potential Equilibration Model阴影分子动力学用于电荷-势能平衡模型JOURNAL OF CHEMICAL THEORY AND COMPUTATIONIF5.52025-04-250OA
Shadow Molecular Dynamics with a Machine Learned Flexible Charge PotentialJOURNAL OF CHEMICAL THEORY AND COMPUTATIONIF5.52025-03-010PRE
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force FieldsJOURNAL OF CHEMICAL THEORY AND COMPUTATIONIF5.52022-08-1821PRE
ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics SimulationsJOURNAL OF CHEMICAL THEORY AND COMPUTATIONIF5.52020-11-0327OAAI