[PDF][PDF] Implicit solvation models: equilibria, structure, spectra, and dynamics
The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …
effects. We will concentrate on the elements required to make such models successful and …
Theoretical methods for the description of the solvent effect in biomolecular systems
The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …
substances in condensed phases. The complexity of chemical phenomena in solution has …
Accurate calculation of hydration free energies using macroscopic solvent models
A reliable theoreticaltreatment of chemical processes which occur in aqueous solution
requires accurate methods for calcu-lating solvation free energies. A number of theoretical …
requires accurate methods for calcu-lating solvation free energies. A number of theoretical …
Continuum solvation models
This chapter reviews the theoretical background for continuum models of solvation, recent
advances in their implementation, and illustrative examples of their use. Continuum models …
advances in their implementation, and illustrative examples of their use. Continuum models …
Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model
J Tomasi, R Bonaccorsi, R Cammi… - Journal of Molecular …, 1991 - Elsevier
A concise overview of the theoretical methods based on a continuous distribution of solvent
molecules (the continuum dielectric model is the most important example) is accompanied …
molecules (the continuum dielectric model is the most important example) is accompanied …
Electron correlation and solvation effects. I. Basic formulation and preliminary attempt to include the electron correlation in the quantum mechanical polarizable …
FJO Del Valle, J Tomasi - Chemical physics, 1991 - Elsevier
In this paper we present a formulation of the Polarizable Continuum Model including the
consideration of the electron correlation. Three levels of complexity in the method are …
consideration of the electron correlation. Three levels of complexity in the method are …
Analytical derivatives for molecular solutes. III. Hartree–Fock static polarizability and hyperpolarizabilities in the polarizable continuum model
In this paper we present a computational algorithm for the ab initio calculation of the dipole
polarizability tensor and for the hyperpolarizabilities tensors and, for molecular solutes …
polarizability tensor and for the hyperpolarizabilities tensors and, for molecular solutes …
Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4
The self-consistent reaction field (SCRF) method proposed by Miertus, Scrocco, and Tomasi
(MST) was extended to solutions of neutral solutes in CCl 4. A detailed parametrization of …
(MST) was extended to solutions of neutral solutes in CCl 4. A detailed parametrization of …
A computational study of the effects of different solvents on the characteristics of the intramolecular hydrogen bond in acylphloroglucinols
L Mammino, MM Kabanda - The Journal of Physical Chemistry A, 2009 - ACS Publications
Acylphloroglucinols are a broad class of compounds, derivatives from 1, 3, 5-
trihydroxybenzene, and exhibiting a variety of biological activities. They are characterized by …
trihydroxybenzene, and exhibiting a variety of biological activities. They are characterized by …
Computational Analysis of the Solvent Effect on the Barrier to Rotation about the Conjugated C−N Bond in Methyl N,N-Dimethylcarbamate
PR Rablen - The Journal of Organic Chemistry, 2000 - ACS Publications
It is known experimentally that, in contrast to the case of amides, barriers to rotation about
the conjugated C− N bonds of carbamates show very little solvent dependence. Calculations …
the conjugated C− N bonds of carbamates show very little solvent dependence. Calculations …