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- Title
deMon2k.
- Authors
Geudtner, Gerald; Calaminici, Patrizia; Carmona-Espíndola, Javier; del Campo, Jorge Martín; Domínguez-Soria, Víctor Daniel; Moreno, Robert Flores; Gamboa, Gabriel Ulises; Goursot, Annick; Köster, Andreas M.; Reveles, José Ulises; Mineva, Tzonka; Vásquez-Pérez, José Manuel; Vela, Alberto; Zúñinga-Gutierrez, Bernardo; Salahub, Dennis R.
- 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. © 2011 John Wiley & Sons, Ltd.
- Publication
WIREs: Computational Molecular Science, 2012, Vol 2, Issue 4, p548
- ISSN
1759-0876
- Publication type
Article
- DOI
10.1002/wcms.98