Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges
Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …
such as water, which impacts their observed properties with widely varying magnitudes. This …
Recent progress in surface hopping: 2011–2015
L Wang, A Akimov, OV Prezhdo - The journal of physical chemistry …, 2016 - ACS Publications
Developed 25 years ago, Tully's fewest switches surface hopping (FSSH) has proven to be
the most popular approach for simulating quantum-classical dynamics in a broad variety of …
the most popular approach for simulating quantum-classical dynamics in a broad variety of …
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 …
Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear–electronic orbital method
In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …
mechanically with either density functional theory or wave function based methods. In …
Atom tunneling in chemistry
Quantum mechanical tunneling of atoms is increasingly found to play an important role in
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …
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 …
A refined ring polymer molecular dynamics theory of chemical reaction rates
IR Craig, DE Manolopoulos - The Journal of chemical physics, 2005 - pubs.aip.org
We further develop the ring polymer molecular dynamics (RPMD) method for calculating
chemical reaction rates [IR Craig and DE Manolopoulos, J. Chem. Phys. 122, 084106 …
chemical reaction rates [IR Craig and DE Manolopoulos, J. Chem. Phys. 122, 084106 …
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 …
Advances and new challenges to bimolecular reaction dynamics theory
Dynamics of bimolecular reactions in the gas phase are of foundational importance in
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …