Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Andreas M. Koster"'
Autor:
Rafael Pacheco-Contreras, Alvaro Posada-Arnarillas, Catalina Cruz-Vazquez, Andreas M. Koster, Maribel Dessens-Félix
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 7:1443-1446
We report a theoretical calculation of the structural properties of neutral PtQPd,, cluster, using density functional theory (DFT) to search for the minimum energy structure and a genetic algorithm (GA) to obtain the initial configuration. The struct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7ee6a6637aab63c31b18c1a432cda6c
https://doi.org/10.1166/jctn.2010.1501
https://doi.org/10.1166/jctn.2010.1501
Autor:
Dennis R. Salahub, Sergei Yu. Noskov, Bogdan Lev, Rui Zhang, Van Ngo, Annick Goursot, Patrizia Calaminici, Andreas M. Köster, Aurelio Alvarez-Ibarra, Daniel Mejía-Rodríguez, Jan Řezáč, Fabien Cailliez, Aurélien de la Lande
Publikováno v:
Molecules, Vol 20, Iss 3, Pp 4780-4812 (2015)
The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory), which offers a great speed advantage without sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM) appro
Externí odkaz:
https://doaj.org/article/1d53c5b6ce0d467f975353ca8918df0b
Autor:
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
Publikováno v:
Molecules, Vol 24, Iss 9, p 1653 (2019)
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 involv
Externí odkaz:
https://doaj.org/article/19533e8d49134635b184ea2901a19bf2