A reliable and efficient first principles-based method for predicting pKavalues. 4. organic bases

A reliable and efficient first principles-based method for predicting pKa values. III. Adding explicit water molecules: Can the theoretical slope be reproduced and pKa values predicted more accurately?

(2011) Shuming Zhang   JOURNAL OF COMPUTATIONAL CHEMISTRY

pKa prediction from an ab initio bond length: Part 3—benzoic acids and anilines

(2011) A.P. Harding et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Avoiding gas-phase calculations in theoretical pK a predictions

(2011) Rodrigo Casasnovas et al.   THEORETICAL CHEMISTRY ACCOUNTS

Comparative Analysis of QSAR Models for Predicting pKaof Organic Oxygen Acids and Nitrogen Bases from Molecular Structure

(2010) Haiying Yu et al.   Journal of Chemical Information and Modeling

First-Principles Prediction of the pKas of Anti-inflammatory Oxicams

(2010) Junming Ho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of relative pK a values of amines by quantum chemical calculations

(2010) Reza Behjatmanesh-Ardakani et al.   MONATSHEFTE FUR CHEMIE

pKaCalculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures

(2009) Junming Ho et al.   Journal of Chemical Theory and Computation

A Reliable and Efficient First Principles-Based Method for Predicting pKaValues. 2. Organic Acids

(2009) Shuming Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Reliable and Efficient First Principles-Based Method for Predicting pKaValues. 1. Methodology

(2009) Shuming Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach

(2009) Frank Eckert et al.   MOLECULAR PHYSICS

A universal approach for continuum solvent pK a calculations: are we there yet?

(2009) Junming Ho et al.   THEORETICAL CHEMISTRY ACCOUNTS

pKaPrediction of Monoprotic Small Molecules the SMARTS Way

(2008) Adam C. Lee et al.   Journal of Chemical Information and Modeling

Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods

(2008) R. Casasnovas et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Prediction of basicity constants of various pyridines in aqueous solution using a principal component-genetic algorithm-artificial neural network

(2008) Aziz Habibi-Yangjeh et al.   MONATSHEFTE FUR CHEMIE

Application of principal component-genetic algorithm-artificial neural network for prediction acidity constant of various nitrogen-containing compounds in water

(2008) Aziz Habibi-Yangjeh et al.   MONATSHEFTE FUR CHEMIE