Computer simulation study of HNO 3 dissociation in aqueous clusters

Hybrid quantum-classical molecular-dynamics simulations were performed for the dissociation process of HNO3 in aqueous clusters containing up to n=124 water molecules. By circumscribing the HNO3 and one water molecule within the quantum region, no dissociation was observed, even for the largest clus...

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Detalles Bibliográficos
Autores principales:	Elola, M.D., Marceca, E.J., Laria, D., Estrin, D.A.
Formato:	JOUR
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00092614_v326_n5-6_p509_Elola
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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