Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates

Free-Energy Calculations of the Intercage Hopping Barriers of Hydrogen Molecules in Clathrate Hydrates

(2016) Christian J. Burnham et al.   Journal of Physical Chemistry C

Impact of the Condensed-Phase Environment on the Translation–Rotation Eigenstates and Spectra of a Hydrogen Molecule in Clathrate Hydrates

(2016) Anna Powers et al.   Journal of Physical Chemistry Letters

On the relation between thermostatted ring-polymer molecular dynamics and exact quantum dynamics

(2016) Timothy J. H. Hele   MOLECULAR PHYSICS

Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?

(2015) Timothy J. H. Hele 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

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

de Broglie Swapping Metadynamics for Quantum and Classical Sampling

(2015) Marco Nava et al.   Journal of Chemical Theory and Computation

Path Integral Metadynamics

(2015) Ruge Quhe et al.   Journal of Chemical Theory and Computation

Low barriers for hydrogen diffusion in sII clathrate

(2015) Thuat T. Trinh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How to remove the spurious resonances from ring polymer molecular dynamics

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

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

Rigorous quantum treatment of inelastic neutron scattering spectra of a heteronuclear diatomic molecule in a nanocavity: HD in the small cage of structure II clathrate hydrate

(2013) Minzhong Xu et al.   CHEMICAL PHYSICS LETTERS

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

(2013) Timothy J. H. Hele 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

Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

(2013) Huayu Cao et al.   JOURNAL OF CHEMICAL PHYSICS

Neutron Scattering Measurements and Computation of the Quantum Dynamics of Hydrogen Molecules Trapped in the Small and Large Cages of Clathrate Hydrates

(2013) Daniele Colognesi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamical cage behaviour and hydrogen migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

(2012) Paul D. Gorman et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

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

Inelastic neutron scattering spectra of a hydrogen molecule in a nanocavity: Methodology for quantum calculations incorporating the coupled five-dimensional translation-rotation eigenstates

(2011) Minzhong Xu et al.   PHYSICAL REVIEW B

Quantum calculation of inelastic neutron scattering spectra of a hydrogen molecule inside a nanoscale cavity based on rigorous treatment of the coupled translation-rotation dynamics

(2011) Minzhong Xu et al.   PHYSICAL REVIEW B

Efficient stochastic thermostatting of path integral molecular dynamics

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

Path Integral Molecular Dynamics Study of Small H2 Clusters in the Large Cage of Structure II Clathrate Hydrate: Temperature Dependence of Quantum Spatial Distributions

(2010) Alexander Witt et al.   Journal of Physical Chemistry C

Microscopic Observation of Kinetic Molecular Sieving of Hydrogen Isotopes in a Nanoporous Material

(2010) T. X. Nguyen et al.   PHYSICAL REVIEW LETTERS

Properties of the clathrates of hydrogen and developments in their applicability for hydrogen storage

(2009) Timothy A. Strobel et al.   CHEMICAL PHYSICS LETTERS

Raman spectroscopic studies of hydrogen clathrate hydrates

(2009) Timothy A. Strobel 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

Coupled Translation−Rotation Eigenstates of H2, HD, and D2in the Large Cage of Structure II Clathrate Hydrate: Comparison with the Small Cage and Rotational Raman Spectroscopy†

(2009) Minzhong Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen in Porous Tetrahydrofuran Clathrate Hydrate

(2008) Fokko M. Mulder et al.   CHEMPHYSCHEM

Quantum dynamics of H2, D2, and HD in the small dodecahedral cage of clathrate hydrate: Evaluating H2-water nanocage interaction potentials by comparison of theory with inelastic neutron scattering experiments

(2008) Minzhong Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures

(2008) Francesco Sebastianelli 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

Hydrogen Nuclear Spin Relaxation in Hydrogen−Ice Clathrate

(2008) Lasitha Senadheera et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations

(2008) Jerry B. Abrams et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Is Kinetic Molecular Sieving of Hydrogen Isotopes Feasible?

(2008) A. V. Anil Kumar et al.   Journal of Physical Chemistry C

Adsorption and Diffusion of Hydrogen in a New Metal−Organic Framework Material:  [Zn(bdc)(ted)0.5]

(2008) Jinchen Liu et al.   Journal of Physical Chemistry C