178 citations · 508 across the 8 of their papers we have counts for
8 papers
Positional disorder in ammonia borane at ambient conditions
E. Welchman, P. Giannozzi, T. Thonhauser
We solve a long-standing experimental discrepancy of NHBH, which---as a molecule---has a threefold rotational axis, but in its crystallized form at room temperature shows a…
High-throughput screening of small-molecule adsorption in MOF
Pieremanuele Canepa, Calvin A. Arter, Eliot M. Conwill +4
Using high-throughput screening coupled with state-of-the-art van der Waals density functional theory, we investigate the adsorption properties of four important molecules, H_2, CO…
NMR study of small molecule adsorption in MOF-74-Mg
M. G. Lopez, Pieremanuele Canepa, T. Thonhauser
We calculate the carbon nuclear magnetic resonance (NMR) shielding for CO_2 and the hydrogen shieldings for both H_2 and H_2O inside the metal organic framework MOF-74-Mg. Our ab i…
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…
vdW-DF Study of energetic, structural, and vibrational properties of small water clusters and ice Ih
Brian Kolb, T. Thonhauser
We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examin…
An ab-initio converse NMR approach for pseudopotentials
D. Ceresoli, N. Marzari, G. Lopez +1
We extend the recently developed converse NMR approach [T. Thonhauser, D. Ceresoli, A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt, J. Chem. Phys. \textbf{131}, 101101 (2009)]…