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Polarizable dielectric model of solvation with inclusion of charge penetration effects
Abstract
An approximate method, recently proposed to include in continuum solvation models the effects of electronic charge lying outside the solute cavity, has been adapted and implemented in the framework of the polarizable continuum model (PCM). This formulation exploits all the features already developed for the other PCM versions; it provides molecular free energies, gradients and second derivatives with respect to nuclear coordinates. The performances of this method have been tested in comparison with other PCM versions, in particular, we examined the reliability of this technique to reproduce actual volume charge distribution effects, compared to traditional procedures based on Gauss’ Law.
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Cited by
Cossi, M., Rega, N., Scalmani, G., & Barone, V. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10189 · Cited by 8,056
Self-citationZhan, C.-G., & Dixon, D. A. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp0311512 · Cited by 191
Peng, X.-L., Ruiz-Barragan, S., Li, Z.-S., Li, Q.-S., & Blancafort, L. (2016) · Journal of Materials Chemistry C · doi:10.1039/c5tc03322e · Cited by 181
Chandanabodhi, D., & Nanok, T. (2017) · Molecular Catalysis · doi:10.1016/j.mcat.2017.04.005 · Cited by 31
Polymerization of ε-Caprolactone Using Bis(phenoxy)-amine Aluminum Complex: Deactivation by Lactide
Chumsaeng, P., Haesuwannakij, S., Bureekaew, S., Ervithayasuporn, V., Namuangruk, S., & Phomphrai, K. (2018) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.8b01364 · Cited by 15
Metadata
- Authors
- Cossi, M., Rega, N., Scalmani, G., & Barone, V.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2001-04-01
- Volume
- 114
- Issue
- 13
- Pages
- 5691-5701
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2023488932
- Cited by
- 350
- References
- 0
- FWCI
- 6.84
- Type
- journal article
- Language
- en
- Open access
- closed
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- Cossi, M., Rega, N., Scalmani, G., & Barone, V. (2001). Polarizable dielectric model of solvation with inclusion of charge penetration effects. The Journal of Chemical Physics. https://doi.org/10.1063/1.1354187
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