(Q58099078)

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

21 January 2018

1 reference

The solvation reaction field for a hydrogen atom in a dielectric continuum

21 January 2018

1 reference

Charge penetration in dielectric models of solvation

21 January 2018

1 reference

Volume polarization in reaction field theory

21 January 2018

1 reference

Cavity size in reaction field theory

21 January 2018

1 reference

Reaction field effects on nitrogen shielding

21 January 2018

1 reference

Polarizable dielectric model of solvation with inclusion of charge penetration effects

21 January 2018

1 reference

Excited states and solvatochromic shifts within a nonequilibrium solvation approach:A new formulation of the integral equation formalism method at the selfconsistent field, configuration interaction, and multiconfiguration self-consistent field level

21 January 2018

1 reference

Simulation of volume polarization in reaction field theory

21 January 2018

1 reference

Reaction field treatment of charge penetration

21 January 2018

1 reference

Comment on “Reaction field treatment of charge penetration” [J. Chem. Phys. 112, 5558 (2000)]

21 January 2018

1 reference

Comparison of solvent reaction field representations

21 January 2018

1 reference

Implementation of solvent reaction fields for electronic structure

21 January 2018

1 reference

Incorporation of solvent effects into density functional calculations of molecular energies and geometries

21 January 2018

1 reference

Analytical derivatives for geometry optimization in solvation continuum models. I. Theory

21 January 2018

1 reference

Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications

21 January 2018

1 reference

The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

21 January 2018

1 reference

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

21 January 2018

1 reference

The escaped charge problem in solvation continuum models

21 January 2018

1 reference

General atomic and molecular electronic structure system

21 January 2018

1 reference

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements

21 January 2018

1 reference

Solvent-accessible surfaces of proteins and nucleic acids

21 January 2018

1 reference

A multiconfigurational self‐consistent reaction‐field method

21 January 2018

1 reference

Treatment of the outlying charge in continuum solvation models

21 January 2018

1 reference