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deMon2k
Journal article   Peer reviewed

deMon2k

Gerald Geudtner, Patrizia Calaminici, Javier Carmona-Espindola, J. M. del Campo, Victor Daniel Dominguez-Soria, R. F. Moreno, Gabriel Ulises Gamboa, A. Goursot, Andreas M Köster, Ulises Reveles, …
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol.2, pp.548-555
30/07/2012

Abstract

This article provides a brief overview of the quantum chemical auxiliary density functional theory program deMon2k. A basic introduction into its key computational features is given. By selected examples, it is shown how deMon2k can contribute to the elucidation of problems in chemistry, biology, and materials science such as finite temperature effects, nuclear magnetic resonance studies, structure determinations, heterogeneous, and enzymatic catalysis
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