Periodic Projector Augmented Wave Density Functional...

Journal of Physical Chemistry A 2011 / 12 Vol. 115; Iss. 50

Periodic Projector Augmented Wave Density Functional Calculations on the Hexachlorobenzene Crystal and Comparison with the Experimental Multipolar Charge Density Model

Aubert, Emmanuel, Lebègue, Sébastien, Marsman, Martijn, Bui, Thai Thanh Thu, Jelsch, Christian, Dahaoui, Slimane, Espinosa, Enrique, Ángyán, János G.
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Volume:
115
Language:
english
Journal:
The Journal of Physical Chemistry A
DOI:
10.1021/jp206623x
Date:
December, 2011
File:
PDF, 4.85 MB
english, 2011
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