Computational phase diagrams of noble gas hydrates under pressure

Many-body exchange-overlap interactions in rare gases and water

(2014) M. J. Gillan   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo

(2014) Stephen J. Cox et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Study of the Binding Energy of a Methane Molecule in a (H2O)20 Dodecahedral Cage

(2014) Michael J. Deible et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Isotopic differentiation and sublattice melting in dense dynamic ice

(2014) Andreas Hermann et al.   PHYSICAL REVIEW B

Crystal structure and encapsulation dynamics of ice II-structured neon hydrate

(2014) X. Yu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Novel Hydrogen Hydrate Structures under Pressure

(2014) Guang-Rui Qian et al.   Scientific Reports

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

(2013) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Determination of the New Hydrogen Hydrate Clathrate Structures

(2013) Grigory S. Smirnov et al.   Journal of Physical Chemistry Letters

Structural changes of filled ice Ic hydrogen hydrate under low temperatures and high pressures from 5 to 50 GPa

(2012) Hisako Hirai et al.   JOURNAL OF CHEMICAL PHYSICS

Wavefunction-based electron correlation methods for solids

(2012) Carsten Müller et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New phase in the water–hydrogen system

(2011) V.S. Efimchenko et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Phase Behavior of H2 + H2O at High Pressures and Low Temperatures

(2011) Timothy A. Strobel et al.   Journal of Physical Chemistry C

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

Blueshifting the Onset of Optical UV Absorption for Water under Pressure

(2011) Andreas Hermann et al.   PHYSICAL REVIEW LETTERS

High pressure ices

(2011) A. Hermann et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

(2009) Alessandro Erba et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural changes of filled ice Ic structure for hydrogen hydrate under high pressure

(2008) Shin-ichi Machida et al.   JOURNAL OF CHEMICAL PHYSICS

Phase Transitions in the Water−Hydrogen System at Pressures up to 4.7 kbar

(2008) Vladimir E. Antonov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy

(2008) Andreas Hermann et al.   PHYSICAL REVIEW LETTERS

High-pressure gas hydrates

(2007) J. S. Loveday et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS