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physics.chem-ph2026
An anharmonic liquid-entropy functional from the Mori-Zwanzig memory kernel
Ricardo Buarque, Mauro Gascon, Tod A. Pascal
We utilize the Mori-Zwanzig memory kernel to separate the density of states of a liquid into gas, cage, and harmonic-solid components. The cage entropy is computed self-consistentl…
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…