Klamt, Andreas and Diedenhofen, Michael (2018) A refined cavity construction algorithm for the conductor-like screening model. JOURNAL OF COMPUTATIONAL CHEMISTRY, 39 (21). pp. 1648-1655. ISSN 0192-8651, 1096-987X
Full text not available from this repository. (Request a copy)Abstract
A cavity construction algorithm based on the triangulation of an iso-surface is introduced as a new standard for dielectric continuum solvation calculations with the Conductor-like Screening Model COSMO. It overcomes deficiencies which have become apparent for the original COSMO standard cavity, especially in concave regions of the molecular shaped cavity. The new standard, called FINE Cavity, is described in this article with several application examples. The earlier COSMO cavity construction algorithms are described for comparison. (c) 2018 Wiley Periodicals, Inc.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SOLVATION MODELS; SURFACES; ENERGY; APPROXIMATION; CHARGE; COSMO; cavity construction; COSMO-RS; iso-density cavity; continuum solvation model |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 05 Mar 2020 10:18 |
| Last Modified: | 05 Mar 2020 10:18 |
| URI: | https://pred.uni-regensburg.de/id/eprint/14060 |
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