Incorporation of solvent effects into density functional calculations of molecular energies and geometries
✍ Scribed by Andzelm, Jan; Kölmel, Christoph; Klamt, Andreas
- Book ID
- 120979570
- Publisher
- American Institute of Physics
- Year
- 1995
- Tongue
- English
- Weight
- 407 KB
- Volume
- 103
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.469990
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📜 SIMILAR VOLUMES
An approach to the calculation of molecular electronic structures, solvation energies, and p K values in condensed phases is described. The electronic structure of the solute is a described by density functional quantum mechanics, and electrostatic features of environmental effects are modeled throu
## Abstract In recent years, many applications of solution‐phase halogen bonding in anion recognition, catalysis, and pseudorotaxane formation have been reported. Moreover, a number of thermodynamic data of halogen bonding interactions in organic solution are now available. To obtain detailed infor