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Accurate SCC-DFTB Parametrization for Bulk Water
- Source :
- Journal of Chemical Theory and Computation. 16:1768-1778
- Publication Year :
- 2020
- Publisher :
- American Chemical Society (ACS), 2020.
-
Abstract
- The SCC-DFTB repulsion parameters based on the material science set (matsci) were redesigned to describe the structure and dynamic properties of bulk liquid water. The iterative Boltzman inversion ...
Details
- ISSN :
- 15499626 and 15499618
- Volume :
- 16
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Theory and Computation
- Accession number :
- edsair.doi.dedup.....a89259eef8d497c8c97ae755f8638f6f
- Full Text :
- https://doi.org/10.1021/acs.jctc.9b00816