Coherence in Chemistry: Foundations and Frontiers
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …
unsurprising that coherence has deep connections with the most contemporary issues in …
Ring-polymer instanton theory
JO Richardson - International reviews in physical chemistry, 2018 - Taylor & Francis
Instanton theory provides a simple description of a quantum tunnelling process in terms of
an optimal tunnelling pathway. The theory is rigorously based on quantum mechanics …
an optimal tunnelling pathway. The theory is rigorously based on quantum mechanics …
Chemical reaction rate coefficients from ring polymer molecular dynamics: Theory and practical applications
This Feature Article presents an overview of the current status of ring polymer molecular
dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to …
dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to …
A machine learning approach for prediction of rate constants
We report a machine learning approach to train and predict bimolecular thermal rate
constants over a large temperature range. The approach uses Gaussian process (GP) …
constants over a large temperature range. The approach uses Gaussian process (GP) …
Path integral methods for reaction rates in complex systems
We shall use this introduction to the Faraday Discussion on quantum effects in complex
systems to review the recent progress that has been made in using imaginary time path …
systems to review the recent progress that has been made in using imaginary time path …
Kinetic study of the CN+ C 2 H 6 hydrogen abstraction reaction based on an analytical potential energy surface
The temperature dependence of the thermal rate constants and kinetic isotope effects (KIE)
of the CN+ C2H6 gas-phase hydrogen abstraction reaction was theoretically determined …
of the CN+ C2H6 gas-phase hydrogen abstraction reaction was theoretically determined …
Ring-Polymer Molecular Dynamics for the Prediction of Low-Temperature Rates: An Investigation of the C(1D) + H2 Reaction
Quantum mechanical calculations are important tools for predicting the rates of elementary
reactions, particularly for those involving hydrogen and at low temperatures where quantum …
reactions, particularly for those involving hydrogen and at low temperatures where quantum …
Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces
Molecular dynamics simulations are essential for a better understanding of dissociative
chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous …
chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous …
An effective approximation of Coriolis coupling in reactive scattering: Application to the time-dependent wave packet calculations
H Chen, B Buren, Z Yang, M Chen - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
Coriolis coupling plays a crucial role in reactive scattering, but dynamics calculations
including the complete Coriolis coupling significantly increase the difficulty of numerical …
including the complete Coriolis coupling significantly increase the difficulty of numerical …
[HTML][HTML] On the calculation of quantum mechanical electron transfer rates
We present a simple interpolation formula for the rate of an electron transfer reaction as a
function of the electronic coupling strength. The formula only requires the calculation of …
function of the electronic coupling strength. The formula only requires the calculation of …