Ring-polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space
S Habershon, DE Manolopoulos… - Annual review of …, 2013 - annualreviews.org
This article reviews the ring-polymer molecular dynamics model for condensed-phase
quantum dynamics. This model, which involves classical evolution in an extended ring …
quantum dynamics. This model, which involves classical evolution in an extended ring …
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 …
How to remove the spurious resonances from ring polymer molecular dynamics
Two of the most successful methods that are presently available for simulating the quantum
dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring …
dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring …
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
There has been great progress in the development of potential energy surfaces (PESs) for
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
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 …
ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel
In this paper, we investigate the initial fuel pyrolysis of four bicyclic compounds, which are
potential alternative jet fuels, using ReaxFF force field based molecular dynamics (MD) …
potential alternative jet fuels, using ReaxFF force field based molecular dynamics (MD) …
Ring polymer molecular dynamics approach to quantum dissociative chemisorption rates
L Zhang, J Zuo, YV Suleimanov… - The Journal of Physical …, 2023 - ACS Publications
A ring polymer molecular dynamics (RPMD) method is proposed for the calculation of the
dissociative chemisorption rate coefficient on surfaces. The RPMD rate theory is capable of …
dissociative chemisorption rate coefficient on surfaces. The RPMD rate theory is capable of …
Ring polymer molecular dynamics with surface hopping
P Shushkov, R Li, JC Tully - The Journal of Chemical Physics, 2012 - pubs.aip.org
We propose a ring polymer molecular dynamics method for the calculation of chemical rate
constants that incorporates nonadiabatic effects by the surface-hopping approach. Two …
constants that incorporates nonadiabatic effects by the surface-hopping approach. Two …
Derivation of a true (t→ 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory
TJH Hele, SC Althorpe - The Journal of chemical physics, 2013 - pubs.aip.org
Surprisingly, there exists a quantum flux-side time-correlation function which has a non-zero
t→ 0+ limit and thus yields a rigorous quantum generalization of classical transition-state …
t→ 0+ limit and thus yields a rigorous quantum generalization of classical transition-state …
Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions
We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of
general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) …
general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) …