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25 papers
Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid
Kyuho Lee, Brian Kolb, T. Thonhauser +2
We report first-principles calculations for a ferroelectric organic crystal of phenazine and chloranilic acid molecules. Weak intermolecular interactions are properly treated by us…
Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials
Yanpeng Yao, Nour Nijem, Jing Li +3
Combining first-principles density functional theory simulations with IR and Raman experiments, we determine the frequency shift of vibrational modes of CO2 when physiadsorbed in t…
Evaluation of New Density Functional with Account of van der Waals Forces by Use of Experimental H2 Physisorption Data on Cu(111)
Kyuho Lee, André K Kelkkanen, Kristian Berland +5
Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to al…
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 van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding
Kristian Berland, Svetla D. Chakarova-Kack, Valentino R. Cooper +2
The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals functional (vdW-DF) [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)]. The cohes…
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…