Premium
deMon2k
Author(s) -
Geudtner Gerald,
Calaminici Patrizia,
CarmonaEspíndola Javier,
del Campo Jorge Martín,
DomínguezSoria Víctor Daniel,
Moreno Robert Flores,
Gamboa Gabriel Ulises,
Goursot Annick,
Köster Andreas M.,
Reveles José Ulises,
Mineva Tzonka,
VásquezPérez José Manuel,
Vela Alberto,
ZúñingaGutierrez Bernardo,
Salahub Dennis R.
Publication year - 2011
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.98
Subject(s) - quantum chemistry , quantum chemical , density functional theory , key (lock) , chemistry , computer science , computational chemistry , physics , quantum mechanics , catalysis , molecule , organic chemistry , reaction mechanism , computer security
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. This article is categorized under: Software > Quantum Chemistry