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5 papers · 1 filter
Van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory
A. Bil, B. Kolb, R. Atkinson +3
In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive in…
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)]…
NMR shifts for polycyclic aromatic hydrocarbons from first-principles
T. Thonhauser, D. Ceresoli, N. Marzari
We present first-principles, density-functional theory calculations of the NMR chemical shifts for polycyclic aromatic hydrocarbons, starting with benzene and increasing sizes up t…
A converse approach to the calculation of NMR shielding tensors
T. Thonhauser, D. Ceresoli, Arash A. Mostofi +3
We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect…
Methanofullerene Elongated Nanostructure Formation for Enhanced Organic Solar Cells
M. Reyes-Reyes, R. Lopez-Sandoval, J. Arenas-Alatorre +3
Using transmission electron microscopy (TEM) and Z-contrast imaging we have demonstrated elongated nanostructure formation of fullerene derivative [6,6]-phenyl-C61-butyric acid met…