Theoretical determination of aqueous acid–base pK values: electronic structure calculations and steered molecular dynamic simulations

Theoretical pKacalculations with continuum model solvents, alternative protocols to thermodynamic cycles

(2014) Rodrigo Casasnovas et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Amide-imide tautomerism of acetohydroxamic acid in aqueous solution: quantum calculation and SMD simulations

(2014) S. Tolosa et al.   RSC Advances

Is the Isodesmic Reaction Approach a Better Model for Accurate Calculation of pK a of Organic Superbases? A Computational Study

(2013) Bishwajit Ganguly et al.   SYNLETT

Intramolecular Interactions versus Hydration Effects on p-Guanidinoethyl-phenol Structure and pKa Values

(2012) Najoua Derbel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Isodesmic reaction for pK a calculations of common organic molecules

(2012) Sebastián Sastre et al.   THEORETICAL CHEMISTRY ACCOUNTS

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory and Isodesmic Reaction Based Prediction of Four Stepwise Protonation Constants, as logKH(n), for Nitrilotriacetic Acid. The Importance of a Kind and Protonated Form of a Reference Molecule Used

(2010) Krishna K. Govender et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comment on the Correct Use of Continuum Solvent Models

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

Thermodynamic cycle for the calculation of ab initio pKa values for hydroxamic acids

(2009) Dhammike P. Dissanayake et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Density Functional Theory in Prediction of Four Stepwise Protonation Constants for Nitrilotripropanoic Acid (NTPA)

(2009) Krishna K. Govender et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2009) Junming Ho et al.   THEORETICAL CHEMISTRY ACCOUNTS

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

(2008) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY