INVESTIGADORES
SCHERLIS PEREL Damian Ariel
artículos
Título:
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution.
Autor/es:
. A. SCHERLIS, J.-L. FATTEBERT, F. GYGI, M. COCOCCIONI, N. MARZARI
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
AMER INST PHYSICS
Referencias:
Año: 2006 vol. 124 p. 74103 - 74114
ISSN:
0021-9606
Resumen:
The electrostatic continuum solvent model developed by Fattebert and Gygi J. Comput. Chem. 23,662 2002; Int. J. Quantum Chem. 93, 139 2003 is combined with a first-principles formulationof the cavitation energy based on a natural quantum-mechanical definition for the surface of asolute. Despite its simplicity, the cavitation contribution calculated by this approach is found to bein remarkable agreement with that obtained by more complex algorithms relying on a large set ofparameters. Our model allows for very efficient Car-Parrinello simulations of finite or extendedsystems in solution and demonstrates a level of accuracy as good as that of establishedquantum-chemistry continuum solvent methods. We apply this approach to the study oftetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insightson the dimerization phenomenon
