DOI: 10.1063/1.2168456. A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

10.1063/1.2168456

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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 formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. Our model allows for very efficient Car-Parrinello simulations of finite or extended systems in solution and demonstrates a level of accuracy as good as that of established quantum-chemistry continuum solvent methods. We apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon.

Bibliography

Scherlis, D. A., Fattebert, J.-L., Gygi, F., Cococcioni, M., & Marzari, N. (2006). A unified electrostatic and cavitation model for first-principles molecular dynamics in solution. The Journal of Chemical Physics, 124(7).

Authors 5

Damián A. Scherlis (first)
Jean-Luc Fattebert (additional)
François Gygi (additional)
Matteo Cococcioni (additional)
Nicola Marzari (additional)

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Dates

Type	When
Created	19 years, 6 months ago (Feb. 14, 2006, 6:08 p.m.)
Deposited	2 years ago (July 31, 2023, 5:41 p.m.)
Indexed	3 weeks, 2 days ago (July 30, 2025, 6:47 a.m.)
Issued	19 years, 6 months ago (Feb. 16, 2006)
Published	19 years, 6 months ago (Feb. 16, 2006)
Published Online	19 years, 6 months ago (Feb. 16, 2006)
Published Print	19 years, 6 months ago (Feb. 21, 2006)

Funders 0

None

BibTeX

@article{Scherlis_2006, title={A unified electrostatic and cavitation model for first-principles molecular dynamics in solution}, volume={124}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2168456}, DOI={10.1063/1.2168456}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Scherlis, Damián A. and Fattebert, Jean-Luc and Gygi, François and Cococcioni, Matteo and Marzari, Nicola}, year={2006}, month=feb }

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