Comprehensive Investigations of the Cl + CH 3 OH → HCl + CH 3 O/CH 2 OH Reaction: Validation of Experiment and Dynamic Insights

Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance

Rate coefficients and branching ratio for multi-channel hydrogen abstractions from CH3OH by F

Photoelectron–Photofragment Coincidence Studies on the Dissociation Dynamics of the OH–CH4 Complex

Theoretical Study for the Ground Electronic State of the Reaction OH + SO → H + SO2

Stereodynamical control of product branching in multi-channel barrierless hydrogen abstraction of CH3OH by F

Comprehensive dynamical simulations of a prototypical multi-channel reaction on a globally accurate potential energy surface show that the non-statistical product branching is dictated by unique stereodynamics in the entrance channels.

Kinetics studies of the F + HCl → HF + Cl reaction on an accurate potential energy surface

Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction

Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction

The first accurate PES for the OH + H2O reaction is developed by using the permutation invariant polynomial-neural network method to fit ∼48 000 CCSD(T)-F12a/AVTZ calculated points.

Mode specific dynamics in the H2 + SH → H + H2S reaction

Full-dimensional quantum dynamics and quasi-classical trajectory studies indicate strong mode selectivity in the H2 + SH reaction.

Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface

RPMD rate coefficients are consistent with exact QM calculations, indicating that a reliable potential energy surface is desirable to reproduce experiment.

Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction