Implicit solvation models: equilibria, structure, spectra, and dynamics (original) (raw)
Perspective on "Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects
Modesto Orozco
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2000
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Molecular properties in solution described with a continuum solvation model
Roberto Cammi, Chiara Cappelli
Physical Chemistry Chemical Physics, 2002
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The role of electrostatics in solute-solvent interactions with the continuum
Caterina Ghio
Journal of Molecular Structure: THEOCHEM, 1992
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The extended polarizable continuum model for calculation of solvent effects
Magdaléna Májeková
Journal of Molecular Structure: THEOCHEM, 1988
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On the validity of dielectric continuum models in application to solvation in molecular solvents
Dmitry Matyushov
The Journal of Chemical Physics, 2003
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A universal approach to solvation modeling
Donald Truhlar
Accounts of chemical research, 2008
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Electrostatic component of solvation: Comparison of SCRF continuum models
Modesto Orozco
Journal of Computational Chemistry, 2003
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Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface …
Donald Truhlar
The Journal of Physical …, 2009
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New Implicit Solvation Models for Dispersion and Exchange Energies
Anna Pomogaeva
The Journal of Physical Chemistry A, 2013
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The dielectric continuum solvent model adapted for treating preferential solvation effects
Alexey Odinokov
Journal of Electroanalytical Chemistry, 2011
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Comment on the Correct Use of Continuum Solvent Models
Michelle Coote
The Journal of Physical Chemistry A, 2010
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Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation
Modesto Orozco
Journal of Computational Chemistry, 1991
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A continuum solvent model: the DISOLV program-algorithms, implementation, and validation
S. Zhabin
Arxiv preprint arXiv: …, 2011
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Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model
Roberto Cammi
Journal of Molecular Structure: THEOCHEM, 1991
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Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition
Matthew Knepley
The Journal of Chemical Physics
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Solvation Free Energy Calculations Using a Continuum Dielectric Model for the Solvent and Gradient-Corrected Density Functional Theory for the Solute
lawrence pratt
The Journal of Physical Chemistry, 1996
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Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model
Benoit Roux
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Free energy of solvation from molecular dynamics simulations for low dielectric solvents
Paulo Gonçalves
Journal of computational …, 2003
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Unravelling the solvent response to neutral and charged solutes
Maxim Fedorov
Molecular Physics, 2007
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Explicitly Representing the Solvation Shell in Continuum Solvent Calculations
Hallvard Svendsen
The Journal of Physical Chemistry A, 2009
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Development and parametrization of continuum solvent models. I. Models based on the boundary element method
Shoshana Wodak
The Journal of Chemical Physics, 1996
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On the theory of solvent effects
Orlando Tapia
Theoretical Chemistry Accounts, 1978
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Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects
Ivan Rostov, M. Basilevsky, Mikhail Vener
The Journal of Chemical Physics, 2003
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Application of the Linearized MD Approach for Computing Equilibrium Solvation Free Energies of Charged and Dipolar Solutes in Polar Solvents
M. Basilevsky, Mikhail Vener
The Journal of Physical Chemistry B, 2002
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Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects
Philippe Cuniasse
Journal of Computational Chemistry, 2011
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Solvation thermodynamics of neutral and charged solutes using the solvation‐layer interface condition continuum dielectric model
Matthew Knepley
International Journal of Quantum Chemistry, 2018
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Density functional theory of solvation in a polar solvent: Extracting the functional from homogeneous solvent simulations
Rosa-Azull Wuadalup Ramirez
Physical Review E, 2002
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Development of solvation theories focused on solvation structure and electronic structure
Daisuke Yokogawa
2008
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Ion solvation dynamics in an interaction-site model solvent
Fernando Raineri
Chemical Physics, 1991
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