Calculation of acidic dissociation constants in water: solvation free energy terms. Their accuracy and impact
- 19 January 2007
- journal article
- research article
- Published by Springer Nature in Theoretical Chemistry Accounts
- Vol. 118 (2) , 281-293
Abstract
No abstract availableKeywords
This publication has 57 references indexed in Scilit:
- Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation ConstantsThe Journal of Physical Chemistry A, 2006
- pKa of Acetate in Water: A Computational StudyThe Journal of Physical Chemistry A, 2005
- pKa calculation of poliprotic acid: histamineChemical Physics Letters, 2004
- First Principles Calculations of Aqueous pKaValues for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKaScaleThe Journal of Physical Chemistry A, 2003
- Computation of pKafrom Dielectric Continuum TheoryThe Journal of Physical Chemistry A, 2002
- Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian‐n models combined with CPCM continuum solvation methodsInternational Journal of Quantum Chemistry, 2001
- Computation of the influence of chemical substitution on the p K a of pyridine using semiempirical and ab initio methodsTheoretical Chemistry Accounts, 2000
- Ab Initio Calculations of Absolute pKaValues in Aqueous Solution I. Carboxylic AcidsThe Journal of Physical Chemistry A, 1999
- Prediction of the pKa of Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHFThe Journal of Physical Chemistry A, 1998
- Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent ModelThe Journal of Physical Chemistry A, 1998