How to remove the spurious resonances from ring polymer molecular dynamics

Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics?

(2014) Seogjoo Jang et al.   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

Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O)

(2014) Yongle Li 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

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O

(2013) Joshua W. Allen 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

Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces

(2012) Hanchao Liu et al.   Journal of Physical Chemistry Letters

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

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

Infrared spectroscopy of small protonated water clusters at room temperature: An effective modes analysis

(2011) Federica Agostini et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3

(2011) Yury V. Suleimanov et al.   JOURNAL OF CHEMICAL PHYSICS

Unraveling Anharmonic Effects in the Vibrational Predissociation Spectra of H5O2+and Its Deuterated Analogues

(2011) Timothy L. Guasco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum fluctuations can promote or inhibit glass formation

(2011) Thomas E. Markland et al.   Nature Physics

Dynamics and dissipation in enzyme catalysis

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

Theoretical Messenger Spectroscopy of Microsolvated Hydronium and Zundel Cations

(2010) Marcel Baer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids

(2010) Artur R. Menzeleev et al.   JOURNAL OF CHEMICAL PHYSICS

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

A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water

(2010) Francesco Paesani et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient stochastic thermostatting of path integral molecular dynamics

(2010) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Colored-Noise Thermostats à la Carte

(2010) Michele Ceriotti et al.   Journal of Chemical Theory and Computation

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

(2009) Alexander Witt et al.   JOURNAL OF CHEMICAL PHYSICS

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon 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

Bimolecular reaction rates from ring polymer molecular dynamics

(2009) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS

A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals

(2009) Alejandro Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of the Vibrational Spectra of H5O2+and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations†

(2009) Martina Kaledin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid

(2008) Thomas F. Miller   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

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice

(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

Infrared Spectroscopy and Ab Initio Theory of Isolated H5O2+: From Buckets of Water to the Schrödinger Equation and Back

(2007) Gereon Niedner-Schatteburg   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2

(2007) Xinchuan Huang et al.   CHEMICAL PHYSICS LETTERS

Ab initio path integral ring polymer molecular dynamics: Vibrational spectra of molecules

(2007) Motoyuki Shiga et al.   CHEMICAL PHYSICS LETTERS