Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures

Entanglement area law in superfluid 4He

(2017) C. M. Herdman et al.   Nature Physics

MoRiBS-PIMC: A program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo

(2016) Tao Zeng et al.   COMPUTER PHYSICS COMMUNICATIONS

Communication: Isotopic effects on tunneling motions in the water trimer

(2016) Pablo E. Videla et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion Monte Carlo studies of MB-pol (H2O)2−6 and (D2O)2−6 clusters: Structures and binding energies

(2016) Joel D. Mallory et al.   JOURNAL OF CHEMICAL PHYSICS

Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations

(2016) Haohao Fu et al.   Journal of Chemical Theory and Computation

The water dimer I: Experimental characterization

(2015) Anamika Mukhopadhyay et al.   CHEMICAL PHYSICS LETTERS

OpenMM accelerated MMTK

(2015) Kevin P. Bishop et al.   COMPUTER PHYSICS COMMUNICATIONS

Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues

(2015) Matthew Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-principles prediction of the Raman shifts in parahydrogen clusters

(2014) Nabil Faruk et al.   JOURNAL OF CHEMICAL PHYSICS

Inclusion of trial functions in the Langevin equation path integral ground state method: Application to parahydrogen clusters and their isotopologues

(2014) Matthew Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Free Energies of Quantum Particles: The Coupled-Perturbed Quantum Umbrella Sampling Method

(2014) William J. Glover et al.   Journal of Chemical Theory and Computation

Practical Aspects of Free-Energy Calculations: A Review

(2014) Niels Hansen 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

Path-integral Monte Carlo method for Rényi entanglement entropies

(2014) C. M. Herdman et al.   PHYSICAL REVIEW E

Microscopic molecular superfluid response: theory and simulations

(2014) Tao Zeng et al.   REPORTS ON PROGRESS IN PHYSICS

On the analytical representation of free energy profiles with a Morse/long-range model: Application to the water dimer

(2013) Yalina Tritzant-Martinez et al.   JOURNAL OF CHEMICAL PHYSICS

On the origin and convergence of a post-quantization constrained propagator for path integral simulations of rigid bodies

(2013) Grégoire Guillon et al.   JOURNAL OF CHEMICAL PHYSICS

A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulations

(2013) Grégoire Guillon et al.   JOURNAL OF CHEMICAL PHYSICS

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

Langevin Equation Path Integral Ground State

(2013) Steve Constable et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nuclear quantum effects and hydrogen bond fluctuations in water

(2013) M. Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

(2012) Yu.V. Suleimanov et al.   COMPUTER PHYSICS COMMUNICATIONS

A path-integral Langevin equation treatment of low-temperature doped helium clusters

(2012) Christopher Ing et al.   JOURNAL OF CHEMICAL PHYSICS

OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation

(2012) Peter Eastman et al.   Journal of Chemical Theory and Computation

Simulating Asymmetric Top Impurities in Superfluid Clusters: A para-Water Dopant in para-Hydrogen

(2012) Tao Zeng et al.   Journal of Physical Chemistry Letters

“Adiabatic-hindered-rotor” treatment of the parahydrogen-water complex

(2011) Tao Zeng et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging

(2011) Blithe E. Rocher-Casterline et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Water cluster mediated atmospheric chemistry

(2011) Veronica Vaida   JOURNAL OF CHEMICAL PHYSICS

Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2–H2

(2010) Hui Li et al.   JOURNAL OF CHEMICAL PHYSICS

An “adiabatic-hindered-rotor” treatment allows para-H2 to be treated as if it were spherical

(2010) Hui Li et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient stochastic thermostatting of path integral molecular dynamics

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

Weakly bound complexes trapped in quantum matrices: Structure, energetics, and isomer coexistence in (para-H2)N(ortho-D2)3 clusters

(2009) Javier Eduardo Cuervo 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

Bimolecular reaction rates from ring polymer molecular dynamics

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

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

On the solid- and liquidlike nature of quantum clusters in their ground state

(2008) Javier Eduardo Cuervo 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

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS