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cond-mat.mtrl-sci2010★ 92 cited
Stability, Adsorption and Diffusion of CH4, CO2 and H2 in Clathrate Hydrates
Guillermo Román-Pérez, Mohammed Moiaed, Jose M. Soler +1
We present a study of the adsorption and diffusion of CH4, CO2 and H2 molecules in clathrate hydrates using ab initio van der Waals density functional formalism [Dion et al. Phys.…
cond-mat.mtrl-sci2010★ 274 cited
Density, structure and dynamics of water: the effect of Van der Waals interactions
Jue Wang, G. Roman-Perez, Jose M. Soler +2
It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield st…