Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide
CP Kelly, CJ Cramer, DG Truhlar - The Journal of Physical …, 2007 - ACS Publications
The division of thermodynamic solvation free energies of electrolytes into contributions from
individual ionic constituents is conventionally accomplished by using the single-ion …
individual ionic constituents is conventionally accomplished by using the single-ion …
Accurate pKa Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods
MD Liptak, GC Shields - Journal of the American Chemical …, 2001 - ACS Publications
Complete Basis Set and Gaussian-n methods were combined with CPCM continuum
solvation methods to calculate p K a values for six carboxylic acids. An experimental value …
solvation methods to calculate p K a values for six carboxylic acids. An experimental value …
Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants
CP Kelly, CJ Cramer, DG Truhlar - The Journal of Physical …, 2006 - ACS Publications
Aqueous acid dissociation free energies for a diverse set of 57 monoprotic acids have been
calculated using a combination of experimental and calculated gas and liquid-phase free …
calculated using a combination of experimental and calculated gas and liquid-phase free …
First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKa Scale
A Klamt, F Eckert, M Diedenhofen… - The Journal of Physical …, 2003 - ACS Publications
The COSMO− RS method, a combination of the quantum chemical dielectric continuum
solvation model COSMO with a statistical thermodynamics treatment for more realistic …
solvation model COSMO with a statistical thermodynamics treatment for more realistic …
Accurate proton affinity and gas-phase basicity values for molecules important in biocatalysis
Benchmark quantum calculations of proton affinities and gas-phase basicities of molecules
relevant to biochemical processes, particularly acid/base catalysis, are presented and …
relevant to biochemical processes, particularly acid/base catalysis, are presented and …
Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian‐n models combined …
MD Liptak, GC Shields - International Journal of Quantum …, 2001 - Wiley Online Library
Complete basis set and Gaussian‐n methods were combined with Barone and Cossi's
implementation of the polarizable conductor model (CPCM) continuum solvation methods to …
implementation of the polarizable conductor model (CPCM) continuum solvation methods to …
Computation of pKa from Dielectric Continuum Theory
DM Chipman - The Journal of Physical Chemistry A, 2002 - ACS Publications
This work considers calculation of p K a for a series of related alcohols, carboxylic acids, and
ammonium ions spanning a wide range of acidities, using quantum mechanical treatment of …
ammonium ions spanning a wide range of acidities, using quantum mechanical treatment of …
Accurate relative calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods
AM Toth, MD Liptak, DL Phillips… - The Journal of Chemical …, 2001 - pubs.aip.org
The complete basis set methods CBS-4, CBS-QB3, and CBS-APNO, and the Gaussian
methods G2 and G3 were used to calculate the gas phase energy differences between six …
methods G2 and G3 were used to calculate the gas phase energy differences between six …
Accurate prediction of basicity in aqueous solution with COSMO‐RS
F Eckert, A Klamt - Journal of computational chemistry, 2006 - Wiley Online Library
The COSMO‐RS method, a combination of the quantum chemical dielectric continuum
solvation model COSMO with a statistical thermodynamics treatment for realistic solvation …
solvation model COSMO with a statistical thermodynamics treatment for realistic solvation …
Modern methods for estimation of ionization constants of organic compounds in solution
YE Zevatskii, DV Samoilov - Russian Journal of Organic Chemistry, 2011 - Springer
The review considers main up-to-date approaches to the calculation of ionization constants
of organic compounds in solutions. Methods based on quantum-chemical calculations …
of organic compounds in solutions. Methods based on quantum-chemical calculations …