Category:
Theoretical and Computational Chemistry
,
Working Paper
, Title:
Accelerating ab initio QM/MM Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semi-empirical QM/MM Hamiltonian
, Authors:
Xiaoliang Pan, Richard Van, Evgeny Epifanovsky, Jian Liu, Jingzhi Pu, Kwangho Nam, Yihan Shao
Version 1 posted 04 April 2022
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