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- Provorse Long, Makenzie
R., et al. Show all 2 Author
- The Journal of physical chemistry 2017 v.121 no.43 pp. 10105-10117
- models; physical chemistry; quantum mechanics; solutes; solvents; van der Waals forces
- ... A promising approach for accurately modeling both short-range and long-range solvation effects is to combine explicit quantum mechanical (QM) solvent with a classical polarizable continuum model (PCM), but the best PCM for these combined QM/classical calculations is relatively unexplored. We find that the choice of the solvation cavity is very important for obtaining physically correct results sin ...