Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies

Acetonitrile is widely utilized in scientific research, presenting an ideal solvent media for a large number of organic reactions. Its use at the industrial scale ranges from the production of molecules of pharmaceutical interest to photographic films. Additionally, certain enzyme based catalytic pr...

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Detalles Bibliográficos
Autores principales: Álvarez, Hugo Ariel, Llerena Suster, Carlos Rafael, McCarthy, Andrés Norman
Formato: Articulo
Lenguaje:Inglés
Publicado: 2014
Materias:
Ciencias Exactas
Acetonitrilos
Simulación de Dinámica Molecular
Acetonitrile; Three-site Models; Molecular Dynamics; Integration Time-step Scalability
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/72322
https://www.ajouronline.com/index.php/AJCIS/article/view/637
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata

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