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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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Auteurs principaux: Aurélien de la Lande, Aurelio Alvarez-Ibarra, Karim Hasnaoui, Fabien Cailliez, Xiaojing Wu, Tzonka Mineva, Jérôme Cuny, Patrizia Calaminici, Luis López-Sosa, Gerald Geudtner, Isabelle Navizet, Cristina Garcia Iriepa, Dennis R. Salahub, Andreas M. Köster
Format: Artigo
Langue:Inglês
Publié: MDPI AG 2019-04-01
Collection:Molecules
Sujets:
QM/MM simulations
DFT
electron and nuclear dynamics
Accès en ligne:https://www.mdpi.com/1420-3049/24/9/1653
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