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注意:仅列出部分参考文献,下载原文获取全部文献信息。A Reliable and Efficient First Principles-Based Method for Predicting pKa Values. 2. Organic Acids
Shuming Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
A Reliable and Efficient First Principles-Based Method for Predicting pKa Values. 1. Methodology
Shuming Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Towards a first principles prediction of pK(a): COSMO-RS and the cluster-continuum approach
Frank Eckert et al.
MOLECULAR PHYSICS (2010)
A universal approach for continuum solvent pK(a) calculations: are we there yet?
Junming Ho et al.
THEORETICAL CHEMISTRY ACCOUNTS (2010)
Calculation of acidic dissociation constants in water: solvation free energy terms. Their accuracy and impact
Nina Sadlej-Sosnowska
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton
Casey P. Kelly et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Conformational dependence of serotonin theoretical pKa prediction
J Pratuangdejkul et al.
CHEMICAL PHYSICS LETTERS (2006)
Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants
CP Kelly et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Accurate prediction of basicity in aqueous solution with COSMO-RS
F Eckert et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
SM6: A density functional theory continuum solvation model for calculating aqueous solvation free energies of neutrals, ions, and solute-water clusters
CP Kelly et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules
Y Takano et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
pK(a) calculation of poliprotic acid: histamine
HA De Abreu et al.
CHEMICAL PHYSICS LETTERS (2004)
Accurate pKa determination for a heterogeneous group of organic molecules
M Schmidt am Busch et al.
CHEMPHYSCHEM (2004)
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 et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Ab initio calculations of pKa values of some organic acids in aqueous solution
M Namazian et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2003)
Thermodynamic cycles and the calculation of pKa
JR Pliego
CHEMICAL PHYSICS LETTERS (2003)
New density functional and atoms in molecules method of computing relative pKa values in solution
KR Adam
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Theoretical calculation of pKa using the cluster-continuum model
JR Pliego et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Computation of pKa from dielectric continuum theory
DM Chipman
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
The cluster-continuum model for the calculation of the solvation free energy of ionic species
JR Pliego et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Accurate pKa calculations for carboxylic acids using Complete Basis Set and Gaussian-n models combined with CPCM continuum solvation methods
MD Liptak et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Assessment of a new local exchange functional OPTX
WM Hoe et al.
CHEMICAL PHYSICS LETTERS (2001)
New values for the absolute solvation free energy of univalent ions in aqueous solution
JR Pliego et al.
CHEMICAL PHYSICS LETTERS (2000)
Ab initio calculations of absolute pKa values in aqueous solution II.: Aliphatic alcohols, thiols, and halogenated carboxylic acids
CO Silva et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)