A quantum molecular dynamics study of aqueous solvation dynamics

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Ring polymer molecular dynamics experiments have been carried out to examine effects derived from nuclear quantum fluctuations at ambient conditions on equilibrium and non-equilibrium dynamical characteristics of charge solvation by a popular simple, rigid, water model, SPC/E, and for a more recent,...

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Detalles Bibliográficos
Autores principales: Videla, P.E., Rossky, P.J., Laria, D.
Formato: JOUR
Materias:
Ambient conditions
Dynamical characteristics
Linear-response theory
Polarization fluctuations
Quantum fluctuation
Quantum molecular dynamics
Quantum solvation
Solvation response
Molecular dynamics
Positive ions
Quantum electronics
Solvation
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v139_n16_p_Videla
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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