Simulations of hydrogen gas in clathrate hydrates

Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects

(2017) Christian J. Burnham et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

(2016) Joseph R. Cendagorta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings

(2016) Eirik Hjertenæs et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intra-cage dynamics of molecular hydrogen confined in cages of two different dimensions of clathrate hydrates

(2016) Margarita Russina et al.   Scientific Reports

Raman Measurements of Pure Hydrogen Clathrate Formation from a Supercooled Hydrogen–Water Solution

(2015) Leonardo del Rosso et al.   Journal of Physical Chemistry Letters

Low barriers for hydrogen diffusion in sII clathrate

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

Hydrogen storage in clathrate hydrates: Current state of the art and future directions

(2014) Hari Prakash Veluswamy et al.   APPLIED ENERGY

The HD molecule in small and medium cages of clathrate hydrates: Quantum dynamics studied by neutron scattering measurements and computation

(2014) Daniele Colognesi et al.   JOURNAL OF CHEMICAL PHYSICS

Multiple guest occupancy in clathrate hydrates and its significance in hydrogen storage

(2013) Dong-Yeun Koh et al.   CHEMICAL COMMUNICATIONS

In situ Raman spectra of hydrogen in large cages of hydrogen+tetrahydrofuran mixed hydrates

(2013) Akio Nishikawa et al.   CHEMICAL ENGINEERING SCIENCE

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

Crystal engineering the clathrate hydrate lattice with NH4F

(2013) Kyuchul Shin et al.   CRYSTENGCOMM

Fully quantal calculation of H2 translation-rotation states in (H2)4@51264 clathrate sII inclusion compounds

(2013) Peter M. Felker   JOURNAL OF CHEMICAL PHYSICS

Experimental inelastic neutron scattering spectrum of hydrogen hexagonal clathrate-hydrate compared with rigorous quantum simulations

(2013) Milva Celli 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

High pressure synthesis and in situ Raman spectroscopy of H2 and HD clathrate hydrates

(2012) Mohamed A. S. Zaghloul et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Diffusive Motions of Molecular Hydrogen Confined in THF Clathrate Hydrate

(2012) E. Pefoute et al.   Journal of Physical Chemistry C

Theoretical Investigation of Two H2 Molecules Inside the Cages of the Structure H Clathrate Hydrate

(2012) Álvaro Valdés et al.   Journal of Physical Chemistry C

Multiple H2 Occupancy of Cages of Clathrate Hydrate under Mild Conditions

(2012) Hailong Lu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High pressure optical cell for synthesis and in situ Raman spectroscopy of hydrogen clathrate hydrates

(2012) Milva Celli et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

The effect of host relaxation and dynamics on guest molecule dynamics in H2/tetrahydrofuran-hydrate

(2011) Vanessa K. Peterson et al.   FARADAY DISCUSSIONS

Experimental and theoretical analysis of the rotational Raman spectrum of hydrogen molecules in clathrate hydrates

(2011) Alessandra Giannasi et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulation of diffusion of hydrogen in binary hydrogen–tetrahydrofuran hydrate

(2011) Yoshio Iwai et al.   MOLECULAR SIMULATION

Dynamics of hydrogen molecules in the channels of binary THF-H2 clathrate hydrate and its physicochemical significance on hydrogen storage

(2010) Yong Nam Choi et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Large-Cage Occupancies of Hydrogen in Binary Clathrate Hydrates Dependent on Pressures and Guest Concentrations

(2010) Takeshi Sugahara et al.   Journal of Physical Chemistry C

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

Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser

(2010) Chun-Yu Geng et al.   MOLECULAR SIMULATION

Raman spectroscopic studies of hydrogen clathrate hydrates

(2009) Timothy A. Strobel 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

Increasing Hydrogen Storage Capacity Using Tetrahydrofuran

(2009) Takeshi Sugahara et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Simulations of structure II H2 and D2 clathrates: Potentials incorporating quantum corrections

(2008) Saman Alavi et al.   JOURNAL OF CHEMICAL PHYSICS

Low temperature Raman spectra of hydrogen in simple and binary clathrate hydrates

(2008) Alessandra Giannasi et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen Nuclear Spin Relaxation in Hydrogen−Ice Clathrate

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

Hydrogen NMR of H2−TDF−D2O Clathrate

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

Evaluation of the Hydrogen-Storage Capacity of Pure H2 and Binary H2-THF Hydrates with Monte Carlo Simulations

(2008) N. I. Papadimitriou et al.   Journal of Physical Chemistry C

Inelastic neutron scattering from hydrogen clathrate hydrates

(2008) L Ulivi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular simulation of cage occupancy and selectivity of binary THF–H2 sII hydrate

(2008) Dong-Hyuk Chun et al.   MOLECULAR SIMULATION