Dependence of pKa on solute cavity for diprotic and triprotic acids
Author:
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2011/CP/C1CP20161A
Reference74 articles.
1. The implementation of density functional theory within the polarizable continuum model for solvation
2. Ab initio study of solvated molecules: a new implementation of the polarizable continuum model
3. Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
4. A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
5. Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
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