Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review †

deMon2k is a readily available program specialized in Density Functional Theory (DFT) simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review of the capabilities of the program for molecular simulations involving ground and excited electronic states. The prog...

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Detalles Bibliográficos
Autores principales: de la Lande, Aurélien, Alvarez-Ibarra, Aurelio, Hasnaoui, Karim, Cailliez, Fabien, Wu, Xiaojing, Mineva, Tzonka, Cuny, Jérôme, Calaminici, Patrizia, López-Sosa, Luis, Geudtner, Gerald, Navizet, Isabelle, Garcia Iriepa, Cristina, Salahub, Dennis R., Köster, Andreas M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6539060/
https://www.ncbi.nlm.nih.gov/pubmed/31035516
http://dx.doi.org/10.3390/molecules24091653

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