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 …
[HTML][HTML] Neural network potentials for chemistry: concepts, applications and prospects
Artificial Neural Networks (NN) are already heavily involved in methods and applications for
frequent tasks in the field of computational chemistry such as representation of potential …
frequent tasks in the field of computational chemistry such as representation of potential …
[HTML][HTML] Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
Proton hopping is a key reactive process within zeolite catalysis. However, the accurate
determination of its kinetics poses major challenges both for theoreticians and …
determination of its kinetics poses major challenges both for theoreticians and …
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 …
Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory
JO Richardson, SC Althorpe - The Journal of chemical physics, 2009 - pubs.aip.org
We demonstrate that the ring-polymer molecular dynamics (RPMD) method is equivalent to
an automated and approximate implementation of the “Im F” version of semiclassical …
an automated and approximate implementation of the “Im F” version of semiclassical …
How quantum is the resonance behavior in vibrational polariton chemistry?
Recent experiments in polariton chemistry have demonstrated that reaction rates can be
modified by vibrational strong coupling to an optical cavity mode. Importantly, this …
modified by vibrational strong coupling to an optical cavity mode. Importantly, this …
Determining the three-phase coexistence line in methane hydrates using computer simulations
Molecular dynamics simulations have been performed to estimate the three-phase (solid
hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary …
hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary …
On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
Centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD) are two
conceptually distinct extensions of path integral molecular dynamics that are able to …
conceptually distinct extensions of path integral molecular dynamics that are able to …
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 …
Bimolecular reaction rates from ring polymer molecular dynamics: Application to H+ CH4→ H2+ CH3
YV Suleimanov, R Collepardo-Guevara… - The Journal of …, 2011 - pubs.aip.org
In a recent paper, we have developed an efficient implementation of the ring polymer
molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in …
molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in …