4 papers
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…
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…
The raman signal of a hindered rotor
Peter I. C. Cooke, Ioan B. Magdǎu, Miriam Peña-Alvarez +6
We present a method for calculation of Raman modes of the quantum solid phase I solid hydrogen and deuterium. We use the mean-field assumption that the quantised excitations are lo…
Enhanced contact angle hysteresis of salt aqueous solution on graphite surface by a tiny amount of cation
Haijun Yang, Yangjie Wang, Yingying Huang +4
We experimentally observed the enhanced contact angle hysteresis (CAH) of dilute aqueous salt solution on graphite surface, i.e., 40.6, 34.6, and 27.8, for…