Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics”

Recent advances in the linearized semiclassical initial value representation/classical Wigner model for the thermal correlation function

(2015) Jian Liu   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D))

(2014) Yury V. Suleimanov et al.   JOURNAL OF CHEMICAL PHYSICS

Computing thermal Wigner densities with the phase integration method

(2014) J. Beutier et al.   JOURNAL OF CHEMICAL PHYSICS

How to remove the spurious resonances from ring polymer molecular dynamics

(2014) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

Path integral Liouville dynamics for thermal equilibrium systems

(2014) Jian Liu   JOURNAL OF CHEMICAL PHYSICS

Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions

(2014) Artur R. Menzeleev et al.   JOURNAL OF CHEMICAL PHYSICS

Which Is Better at Predicting Quantum-Tunneling Rates: Quantum Transition-State Theory or Free-Energy Instanton Theory?

(2014) Yanchuan Zhang et al.   Journal of Physical Chemistry Letters

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

On the uniqueness of t → 0+ quantum transition-state theory

(2013) Timothy J. H. Hele et al.   JOURNAL OF CHEMICAL PHYSICS

Direct simulation of proton-coupled electron transfer across multiple regimes

(2013) Joshua S. Kretchmer et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics

(2013) Pengfei Huo et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of a true (t → 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing

(2013) Stuart C. Althorpe et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory

(2013) Timothy J. H. Hele et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures

(2013) Pablo E. Videla et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Nonadiabatic ring-polymer molecular dynamics

(2013) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes

(2013) Nandini Ananth   JOURNAL OF CHEMICAL PHYSICS

Quantum Effects in the Diffusion of Hydrogen on Ru(0001)

(2013) Eliza M. McIntosh et al.   Journal of Physical Chemistry Letters

Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics

(2012) Yury V. Suleimanov   Journal of Physical Chemistry C

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H

(2012) Ricardo Pérez de Tudela et al.   Journal of Physical Chemistry Letters

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects

(2012) Yongle Li et al.   Journal of Physical Chemistry Letters

Quantum rate dynamics for proton transfer reaction in a model system: Effect of the rate promoting vibrational mode

(2011) Qiang Shi et al.   JOURNAL OF CHEMICAL PHYSICS

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions

(2011) Jian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods

(2011) Artur R. Menzeleev et al.   JOURNAL OF CHEMICAL PHYSICS

Locating Instantons in Many Degrees of Freedom

(2011) Judith B. Rommel et al.   Journal of Chemical Theory and Computation

Dynamics and dissipation in enzyme catalysis

(2011) N. Boekelheide et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Theory of Coupled Electron and Proton Transfer Reactions

(2010) Sharon Hammes-Schiffer et al.   CHEMICAL REVIEWS

Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water

(2010) Sergei D. Ivanov et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum

(2009) Jian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids

(2009) Jian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory

(2009) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water

(2008) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient ring polymer contraction scheme for imaginary time path integral simulations

(2008) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS

Proton transfer in a polar solvent from ring polymer reaction rate theory

(2008) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS