Treatment of the outlying charge in continuum solvation models
✍ Scribed by Klamt, Andreas; Jonas, Volker
- Book ID
- 120454274
- Publisher
- American Institute of Physics
- Year
- 1996
- Tongue
- English
- Weight
- 442 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.472829
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📜 SIMILAR VOLUMES
We present a formal and numerical analysis of the errors related to the use of molecular cavities in the continuum description of solute᎐solvent electrostatic interactions. In this approximation the solvent response is fully described by an apparent charge distribution induced on the cavity surface.
## Abstract In this work, we present algorithmic modifications and extensions to our quantum‐mechanical approach for the inclusion of solvent effects by means of molecule‐shaped cavities. The theory of conductor‐like screening, modified and extended for quantum‐mechanical techniques, serves as the