4.7 Article

Self-consistent continuum solvation (SCCS): The case of charged systems

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Revised self-consistent continuum solvation in electronic-structure calculations

Oliviero Andreussi et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Modeling short-range contributions to hydration energies with minimal parameterization

Anna Pomogaeva et al.

CHEMICAL PHYSICS LETTERS (2011)

Article Chemistry, Physical

Field-Extremum Model for Short-Range Contributions to Hydration Free Energy

Anna Pomogaeva et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Physics, Condensed Matter

Ultrasoft pseudopotentials and projector augmented-wave data sets: application to diatomic molecules

Alwaleed Ahmed Adllan et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2011)

Article Chemistry, Physical

Continuous surface charge polarizable continuum models of solvation. I. General formalism

Giovanni Scalmani et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent

Veronica M. Sanchez et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Chemistry, Physical

Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening

Aleksandr V. Marenich et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Review Chemistry, Physical

Self-consistent reaction field model for aqueous and nonaqueous solutions based on accurate polarized partial charges

Aleksandr V. Marenich et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Article Materials Science, Multidisciplinary

Joint density-functional theory for electronic structure of solvated systems

S. A. Petrosyan et al.

PHYSICAL REVIEW B (2007)

Article Chemistry, Physical

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

DA Scherlis et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Physics, Multidisciplinary

Electronic-enthalpy functional for finite systems under pressure

M Cococcioni et al.

PHYSICAL REVIEW LETTERS (2005)

Review Chemistry, Physical

MST continuum study of the hydration free energies of monovalent ionic species

C Curutchet et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Article Chemistry, Physical

First-principles molecular dynamics simulations in a continuum solvent

JL Fattebert et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)

Review Chemistry, Physical

Computation of pKa from dielectric continuum theory

DM Chipman

JOURNAL OF PHYSICAL CHEMISTRY A (2002)

Article Chemistry, Physical

Energy correction to simulation of volume polarization in reaction field theory

DM Chipman

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Multidisciplinary

Density functional theory for efficient ab initio molecular dynamics simulations in solution

JL Fattebert et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

Article Chemistry, Physical

Gibbs energy of solvation of organic ions in aqueous and dimethyl sulfoxide solutions

JR Pliego et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

The cluster-continuum model for the calculation of the solvation free energy of ionic species

JR Pliego et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Physical

New values for the absolute solvation free energy of univalent ions in aqueous solution

JR Pliego et al.

CHEMICAL PHYSICS LETTERS (2000)