Keywords
ChemistryDielectricAb initioElectric fieldPolarization (electrochemistry)ElectrostaticsWave functionAb initio quantum chemistry methodsChemical physicsSolventSolvent effectsMolecular physicsCharge densityElectrostatic interactionComputational chemistryMoleculeAtomic physicsQuantum mechanicsPhysical chemistryPhysics
Affiliated Institutions
Related Publications
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions
This article defines the parameterization and performance of MMFF94 for intermolecular interactions. It specifies the novel “buffered” functional forms used for treating van der...
Calculations of the Electric Fields in Liquid Solutions
The electric field created by a condensed-phase environment is a powerful and convenient descriptor for intermolecular interactions. Not only does it provide a unifying language...
Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
We describe several improvements to the reaction field model for the ab initio determination of solvation effects. First, the simple spherical cavity model is expanded to includ...
<i>Ab Initio</i> Effective Potentials for Use in Molecular Calculations
We have investigated the efficacy of ab initio effective potentials in replacing the core electrons of atoms for use in molecular calculations. The effective potentials are obta...
Treatment of the outlying charge in continuum solvation models
Continuum solvation models have proven to yield very valuable information about solvation effects, if cavities close to the van der Waals surface of the solutes are used for the...
Publication Info
- Year
- 1981
- Type
- article
- Volume
- 55
- Issue
- 1
- Pages
- 117-129
- Citations
- 8687
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
8687
OpenAlex
Cite This
Stanislav Miertuš,
Eolo Scrocco,
J. Tomasi
(1981).
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects.
Chemical Physics
, 55
(1)
, 117-129.
https://doi.org/10.1016/0301-0104(81)85090-2
Identifiers
- DOI
- 10.1016/0301-0104(81)85090-2