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

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

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

Validating and implementing modified Filinov phase filtration in semiclassical dynamics

(2017) Matthew S. Church et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

(2016) Jian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of instanton rate theory from first principles

(2016) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

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

A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals

(2015) Anton V. Sinitskiy et al.   JOURNAL OF CHEMICAL PHYSICS

Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuterium

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

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

Ultrafast 2D IR spectroscopy of the excess proton in liquid water

(2015) M. Thamer et al.   SCIENCE

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

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

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

(2014) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

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

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

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

Proton Transfer in Concentrated Aqueous Hydroxide Visualized Using Ultrafast Infrared Spectroscopy

(2011) Sean T. Roberts et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field

(2009) Francesco Paesani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions

(2009) S. T. Roberts et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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 dynamics of adsorbedH2in the microporous framework MOF-5 analyzed using diffuse reflectance infrared spectroscopy

(2008) S. A. FitzGerald et al.   PHYSICAL REVIEW B

Raman Spectra of Graphite Oxide and Functionalized Graphene Sheets

(2007) Konstantin N. Kudin et al.   NANO LETTERS