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Modified Interaction-Strength Interpolation Method as an Important Step toward Self-Consistent Calculations
[Image: see text] The modified point charge plus continuum (mPC) model [ L. A. Constantin; Phys. Rev. B2019, 99, 085117] solves the important failures of the original counterpart, namely, the divergences when the reduced gradient of the density is large, such as in the tail of the density and in qua...
שמור ב:
| הוצא לאור ב: | J Chem Theory Comput |
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| Main Authors: | , |
| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
American Chemical Society
2020
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| גישה מקוונת: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7588043/ https://ncbi.nlm.nih.gov/pubmed/32559078 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00328 |
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