Minimal parameter implicit solvent model for ab initio electronic-structure calculations
We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the form...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
2011-07-27.
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| Subjects: | |
| Online Access: | Get fulltext |