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Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications
Abstract
We present the full implementation of the integral equation formalism (IEF) we have recently formulated to treat solvent effects. The method exploits a single common approach for dielectrics of very different nature: standard isotropic liquids, intrinsically anisotropic media like liquid crystals, and ionic solutions. We report here an analysis of its both formal and technical details as well as some numerical applications addressed to state the achieved generalization to all kinds of molecular solutes and to show the equally reliable performances in treating such different environmental systems. In particular, we report, for isotropic liquids, data of solvation free energies and static (hyper)polarizabilities of various molecular solutes in water, for anisotropic dielectrics, a study of an S N 2 reaction, and finally, for ionic solution, a study of some structural aspects of ion pairing.
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Citations
Cited by
Cossi, M., Rega, N., Scalmani, G., & Barone, V. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10189 · Cited by 8,056
Recent developments in the P y SCF program package
Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259
Mennucci, B. (2012) · WIREs Computational Molecular Science · doi:10.1002/wcms.1086 · Cited by 1,051
Self-citationRevised self-consistent continuum solvation in electronic-structure calculations
Andreussi, O., Dabo, I., & Marzari, N. (2012) · The Journal of Chemical Physics · doi:10.1063/1.3676407 · Cited by 538
Linear response theory for the polarizable continuum model
Cammi, R., & Mennucci, B. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478861 · Cited by 386
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Metadata
- Authors
- Mennucci, B., Cancès, E., & Tomasi, J.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-12-01
- Volume
- 101
- Issue
- 49
- Pages
- 10506-10517
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2055327257
- Cited by
- 2,168
- References
- 0
- FWCI
- 8.52
- Type
- journal article
- Language
- en
- Open access
- closed
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- Mennucci, B., Cancès, E., & Tomasi, J. (1997). Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp971959k
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