290 citations · 468 across the 4 of their papers we have counts for
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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…
Wannier-based calculation of the orbital magnetization in crystals
M. G. Lopez, David Vanderbilt, T. Thonhauser +1
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi su…
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)]…