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physics.chem-ph2021
Quantum Monte Carlo Investigation of the H-transfer Reaction of Criegee Intermediate CH3CHOO: A Benchmark Calculation
Zhiping Wang, Yuxiang Bu
We perform the fixed-node diffuse Monte Carlo (FN DMC) calculations to determine the barrier height and reaction energy of a critical reaction, the H-transfer reaction from syn-CH3…
cond-mat.mtrl-sci2021
Eshelby-twisted 3D moire superlattices
Zhigang Song, Xiaotian Sun, Lin-Wang Wang
Twisted bilayers of van der Waals materials have recently attracted great attention due to their tunable strongly correlated phenomena. Here, we investigate the chirality-specific…