Dependence of pKa on solute cavity for diprotic and triprotic acids

A theoretical analysis of the acid–base equilibria of hydroxylamine in aqueous solution

(2010) M.I. Fernández et al.   CHEMICAL PHYSICS LETTERS

A test of various computational solvation models on a set of “difficult” organic compounds

(2009) J. Peter Guthrie et al.   CANADIAN JOURNAL OF CHEMISTRY

Hydrogen transfer and hydration properties of HnPO43−n (n=0–3) in water studied by first principles molecular dynamics simulations

(2009) Emilia Tang et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

First-Principles Calculation of pKaValues for Organic Acids in Nonaqueous Solution

(2009) Feizhi Ding et al.   JOURNAL OF ORGANIC CHEMISTRY

Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules

(2009) Xiao He et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Acidities of Arsenic (III) and Arsenic (V) Thio- and Oxyacids in Aqueous Solution using the CBS-QB3/CPCM Method

(2009) Merle D. Zimmermann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigation of Gaussian4 Theory for Transition Metal Thermochemistry

(2009) Nicholas J. Mayhall et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

(2009) Eirik F. da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?

(2009) Lindsay E. Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Comprehensive Study of the Hydration and Dehydration Reactions of Carbon Dioxide in Aqueous Solution

(2009) Xiaoguang Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

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

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

A Universal Approach to Solvation Modeling

(2008) Christopher J. Cramer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Theoretical calculation of pKas of phosphoric (V) acid in the polarisable continuum and cluster-continuum models

(2008) Maciej Śmiechowski   JOURNAL OF MOLECULAR STRUCTURE

Determination of pKa for dithiophosphinic acids using density functional theory

(2008) Michael T. Benson et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

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

Physicochemical Properties of Fluorescent Probes: Experimental and Computational Determination of the Overlapping pKaValues of Carboxyfluorescein

(2008) Massimiliano Aschi et al.   JOURNAL OF ORGANIC CHEMISTRY

Fast and Reliable Theoretical Determination of pKa* for Photoacids

(2008) Denis Jacquemin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of pKaValues of Nucleobases and the Guanine Oxidation Products Guanidinohydantoin and Spiroiminodihydantoin using Density Functional Theory and a Polarizable Continuum Model

(2008) Vincenzo Verdolino et al.   JOURNAL OF PHYSICAL CHEMISTRY B