2.8k citations · 3k across the 6 of their papers we have counts for
6 papers
Role of quantum nuclei and local fields in the x-ray absorption spectra of water and ice
Lingzhu Kong, Xifan Wu, Roberto Car
We calculate the x-ray absorption spectra of liquid water at ambient conditions and of hexagonal ice close to melting, using a static GW approach that includes approximately local…
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…
First-principles approach to rotational-vibrational frequencies and infrared intensity for H adsorbed in nanoporous materials
Lingzhu Kong, Yves J. Chabal, David C. Langreth
The absorption sites and the low-lying rotational and vibrational (RV) energy states for H adsorbed within a metal-organic framework are calculated via van der Waals density fu…
A Higher-Accuracy van der Waals Density Functional
Kyuho Lee, Éamonn D. Murray, Lingzhu Kong +2
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange func…
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…
Theoretical and experimental analysis of H2 binding in a prototype metal organic framework material
Lingzhu Kong, Valentino R. Cooper, Nour Nijem +4
Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempi…