92 citations · 125 across the 2 of their papers we have counts for
5 papers
Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate
Qi Li, Brian Kolb, Guillermo Roman-Perez +5
We present ab initio results at the density functional theory level for the energetics and kinetics of H_2 and CH_4 in the SI clathrate hydrate. Our results complement a recent art…
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.…
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…
Energetics and dynamics of H adsorbed in a nanoporous material at low temperature
Lingzhu Kong, Guillermo Román-Pérez, José M. Soler +1
Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary bi…
Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
Guillermo Roman-Perez, Jose M. Soler
We present an efficient implementation of the van der Waals density functional of Dion et al [Phys. Rev. Lett. 92, 246401 (2004)], which expresses the nonlocal correlation energy a…