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First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent
(American Institute of Physics, 2009-12)
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We ...
Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches
(ELSEVIER SCIENCE BV, 2010)
We address the effect of solvation on the lowest electronic excitation energy of camphor. The solvents considered represent a large variation in-solvent polarity. We consider three conceptually different ways of accounting ...
Continuum, Discrete, and Explicit Solvation Models for Describing the Low-Lying Absorption Spectrum of the Pterin Acid in Aqueous Environment
(JOHN WILEY & SONS INC, 2010)
The absorption spectrum of the acid form of pterin in water was investigated theoretically. Different procedures using continuum, discrete, and explicit models were used to include the solvation effect on the absorption ...
New developments in the continuum representation of solvent effects
(1991)
New developments in the continuum representation of solvent effects are presented. General expressions for the Helmholtz free energy of an arbitrary discrete charge distribution placed in spherical and spheroidal (oblate ...
On the SCF theory of continuum solvent effects representation: Introduction of local dielectric effects
(Wiley, 1985)
The introduction of local dielectric effects within the SCF theory of continuum solvent effects representation is examined at a semiempirical level. The formalism is developed in the frame of the reaction field theory ...
A critical investigation of the Tanford-Kirkwood scheme by means of Monte Carlo simulations
(Cold Spring Harbor Lab Press, 2001-07-01)
Monte Carlo simulations are used to assess the adequacy of the Tanford-Kirkwood prescription for electrostatic interactions in macromolecules. Within a continuum dielectric framework, the approach accurately describes salt ...
A critical investigation of the Tanford-Kirkwood scheme by means of Monte Carlo simulations
(Cold Spring Harbor Lab Press, 2001-07-01)
Monte Carlo simulations are used to assess the adequacy of the Tanford-Kirkwood prescription for electrostatic interactions in macromolecules. Within a continuum dielectric framework, the approach accurately describes salt ...
A THEORETICAL-STUDY OF SOLVENT A Theoretical-Study Of Solvent Effects on The Relative Thermodynamic Stabilities of The Allyl+/F- and Allyl-/Li+ Ion-Pairs in Polar Media
(Elsevier, 1990)
The relative thermodynamic stabilities of several ion-pair structures, including intimate and
solvent-separated forms, in solution have been studied for the allyl +/F- and allyl- /Li + model
systems. The electrostatic ...
A theoretical study on cytosine tautomers in aqueous media by using continuum models
(Elsevier B.V., 2000-02-04)
B3LYP/6-31 + + G** and MP2/6-31 + + G** calculations have been carried out to study six tautomers of the nucleic acid base cytosine in aqueous media. Solvent effects have been analyzed using the self-consistent reaction ...
A theoretical study on cytosine tautomers in aqueous media by using continuum models
(Elsevier B.V., 2000-02-04)
B3LYP/6-31 + + G** and MP2/6-31 + + G** calculations have been carried out to study six tautomers of the nucleic acid base cytosine in aqueous media. Solvent effects have been analyzed using the self-consistent reaction ...