deMon2k

Gerald Geudtner (1) , Patrizia Calaminici (2) , Javier Carmona-Espindola (1) , J. M. del Campo (3) , Victor Daniel Dominguez-Soria (1) , R. F. Moreno (1) , Gabriel Ulises Gamboa (1) , A. Goursot (4) , Andreas M Köster (1) , Ulises Reveles (5) , Tzonka Mineva (4) , J.M. Vásquez-Pérez (1) , A. Vela (1) , Bernardo Zúñinga-Gutierrez (1) , Dennis R. Salahub (6)

1 CINVESTAV - Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional
2 Department of Chemistry
3 Departamento de Fisica y Quimica Teorica [Mexico City]
4 ICGM ICMMM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier
5 Department of Chemistry
6 Institute of Biocomplexity

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

Domaines: Chimie théorique et/ou physique

Gerald Geudtner, Patrizia Calaminici, Javier Carmona-Espindola, J. M. del Campo, Victor Daniel Dominguez-Soria, et al.. deMon2k. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2012, 2, pp.548-555. ⟨10.1002/wcms.98⟩. ⟨hal-00756268⟩