Path-integral dynamics of water using curvilinear centroids

The Fluctuation–Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations

(2019) Etienne Mangaud et al.   Journal of Chemical Theory and Computation

Perspective: Ring-polymer instanton theory

(2018) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra

(2018) George Trenins et al.   JOURNAL OF CHEMICAL PHYSICS

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

(2018) Michael J. Willatt et al.   JOURNAL OF CHEMICAL PHYSICS

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

(2018) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water

(2018) Xinzijian Liu et al.   MOLECULAR PHYSICS

i-PI 2.0: A universal force engine for advanced molecular simulations

(2018) Venkat Kapil et al.   COMPUTER PHYSICS COMMUNICATIONS

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

(2018) Kelly M. Hunter et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

(2017) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of instanton rate theory from first principles

(2016) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

Efficient molecular dynamics using geodesic integration and solvent–solute splitting

(2016) Benedict Leimkuhler et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

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

(2015) Timothy J. H. Hele et al.   JOURNAL OF CHEMICAL PHYSICS

A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems

(2015) Kyle K. G. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

(2015) Timothy J. H. Hele et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

(2015) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Transferable ab Initio Dipole Moment for Water: Three Applications to Bulk Water

(2015) Hanchao Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

How to remove the spurious resonances from ring polymer molecular dynamics

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

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase

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

Local-Monomer Calculations of the Intramolecular IR Spectra of the Cage and Prism Isomers of HOD(D2O)5 and HOD and D2O Ice Ih

(2014) Hanchao Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab Initio Deconstruction of the Vibrational Relaxation Pathways of Dilute HOD in Ice Ih

(2014) Hanchao Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Direct simulation of proton-coupled electron transfer across multiple regimes

(2013) Joshua S. Kretchmer 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

Robustness of Frequency, Transition Dipole, and Coupling Maps for Water Vibrational Spectroscopy

(2013) S. M. Gruenbaum et al.   Journal of Chemical Theory and Computation

Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy

(2013) Marie Basire et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer

(2012) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field

(2011) Jian Liu 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

Dynamics and dissipation in enzyme catalysis

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

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

Efficient stochastic thermostatting of path integral molecular dynamics

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

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

(2009) Alexander Witt 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

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

Stochastic thermostats: comparison of local and global schemes

(2008) Giovanni Bussi et al.   COMPUTER PHYSICS COMMUNICATIONS

Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method

(2008) Francesco Paesani 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