## Abstract We report on an implementation of quantum mechanical density functional calculations carried out in a dielectric medium. The dielectric medium is introduced by integrating the solution of the PoissonβBoltzmann equations into the density functional calculation. The calculations are carri
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On the quantum mechanical treatment of solvent effects
β Scribed by Bernard Theodoor Thole; Petrus Theodorus Duijnen
- Publisher
- Springer
- Year
- 1980
- Tongue
- English
- Weight
- 572 KB
- Volume
- 55
- Category
- Article
- ISSN
- 1432-2234
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