Recent advances in quantum scattering calculations on polyatomic bimolecular reactions
B Fu, X Shan, DH Zhang, DC Clary - Chemical Society Reviews, 2017 - pubs.rsc.org
This review surveys quantum scattering calculations on chemical reactions of polyatomic
molecules in the gas phase published in the last ten years. These calculations are useful …
molecules in the gas phase published in the last ten years. These calculations are useful …
Ab initio potential energy surfaces and quantum dynamics for polyatomic bimolecular reactions
B Fu, DH Zhang - Journal of Chemical Theory and Computation, 2018 - ACS Publications
There has been great progress in the development of potential energy surfaces (PESs) and
quantum dynamics calculations in the gas phase. The establishment of a fitting procedure …
quantum dynamics calculations in the gas phase. The establishment of a fitting procedure …
Loss of Memory in H + CH4 → H2 + CH3 State-to-State Reactive Scattering
State-to-state reaction probabilities for the H+ CH4→ H2+ CH3 reaction are calculated by
accurate full-dimensional quantum dynamics calculations employing the multilayer …
accurate full-dimensional quantum dynamics calculations employing the multilayer …
[HTML][HTML] A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H+ CH4 system
We report a permutationally invariant global potential energy surface (PES) for the H+ CH 4
system based on∼ 63 000 data points calculated at a high ab initio level (UCCSD (T) …
system based on∼ 63 000 data points calculated at a high ab initio level (UCCSD (T) …
Methane dissociation on Ni (111): A fifteen-dimensional potential energy surface using neural network method
In the present work, we develop a highly accurate, fifteen-dimensional potential energy
surface (PES) of CH 4 interacting on a rigid flat Ni (111) surface with the methodology of …
surface (PES) of CH 4 interacting on a rigid flat Ni (111) surface with the methodology of …
Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H+ CH4→ H2+ CH3 reaction on a neural network …
Initial state-selected reaction probabilities of the H+ CH 4→ H 2+ CH 3 reaction are
calculated in full and reduced dimensionality on a recent neural network potential [X. Xu, J …
calculated in full and reduced dimensionality on a recent neural network potential [X. Xu, J …
A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry
The availability of accurate full-dimensional potential energy surfaces (PESs) is a mandatory
condition for efficient computer simulations of molecular systems. Much effort has been …
condition for efficient computer simulations of molecular systems. Much effort has been …
The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H+ CH4→ H2+ CH3 reaction
Full-dimensional calculations of initial state-selected reaction probabilities on an accurate
ab initio potential energy surface (PES) have been communicated recently [R. Welsch and …
ab initio potential energy surface (PES) have been communicated recently [R. Welsch and …
[HTML][HTML] Communication: Reactivity borrowing in the mode selective chemistry of H+ CHD3→ H2+ CD3
R Ellerbrock, U Manthe - The Journal of Chemical Physics, 2017 - pubs.aip.org
Quantum state-resolved reaction probabilities for the H+ CHD 3→ H 2+ CD 3 reaction are
calculated by accurate full-dimensional quantum dynamics calculations using the multi-layer …
calculated by accurate full-dimensional quantum dynamics calculations using the multi-layer …
Effects of reagent rotational excitation on the H+ CHD3→ H2+ CD3 reaction: A seven dimensional time-dependent wave packet study
Z Zhang, DH Zhang - The Journal of Chemical Physics, 2014 - pubs.aip.org
Seven-dimensional time-dependent wave packet calculations have been carried out for the
title reaction to obtain reaction probabilities and cross sections for CHD 3 in J 0= 1, 2 …
title reaction to obtain reaction probabilities and cross sections for CHD 3 in J 0= 1, 2 …