Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods
- 25 January 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 106 (7), 1327-1335
- https://doi.org/10.1021/jp012533f
Abstract
No abstract availableKeywords
This publication has 18 references indexed in Scilit:
- Efficient pseudospectral methods for density functional calculationsThe Journal of Chemical Physics, 2000
- Correlated ab Initio Electronic Structure Calculations for Large MoleculesThe Journal of Physical Chemistry A, 1999
- pKa Values of Amines in Water from Quantum Mechanical Calculations Using a Polarized Dielectric Continuum Representation of the SolventThe Journal of Physical Chemistry B, 1997
- Incorporating Solvation Effects into Density Functional Electronic Structure CalculationsThe Journal of Physical Chemistry, 1994
- Quantitative evaluation of hydration thermodynamics with a continuum modelBiophysical Chemistry, 1994
- Optimization of solute cavities and van der Waals parameters in ab initio MST‐SCRF calculations of neutral moleculesJournal of Computational Chemistry, 1994
- Density-functional thermochemistry. III. The role of exact exchangeThe Journal of Chemical Physics, 1993
- Density-functional thermochemistry. I. The effect of the exchange-only gradient correctionThe Journal of Chemical Physics, 1992
- Absolute pKa calculations with continuum dielectric methodsThe Journal of Physical Chemistry, 1991
- DGauss: Density Functional — Gaussian Approach. Implementation and ApplicationsPublished by Springer Science and Business Media LLC ,1991