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

Insights on peptide backbone N–H acidity: Structure of anions, hydration effects

(2013) Antoni Oliva et al.   CHEMICAL PHYSICS LETTERS

C–H Activation in Pyridoxal-5′-phosphate and Pyridoxamine-5′-phosphate Schiff Bases: Effect of Metal Chelation. A Computational Study

(2013) Rodrigo Casasnovas et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine–copper(ii) complexes and their biological implications in AGE inhibition

(2013) Rodrigo Casasnovas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First principles calculations of pKavalues of amines in aqueous solution: Application to neurotransmitters

(2012) Aida Mariana Rebollar-Zepeda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

C–H Activation in Pyridoxal-5′-phosphate Schiff Bases: The Role of the Imine Nitrogen. A Combined Experimental and Computational Study

(2012) Rodrigo Casasnovas et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An accurate density functional theory based estimation of pKa values of polar residues combined with experimental data: from amino acids to minimal proteins

(2012) Toru Matsui et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Isodesmic reaction for pK a calculations of common organic molecules

(2012) Sebastián Sastre et al.   THEORETICAL CHEMISTRY ACCOUNTS

Searching for Computational Strategies to Accurately Predict pKas of Large Phenolic Derivatives

(2011) Aida Mariana Rebollar-Zepeda et al.   Journal of Chemical Theory and Computation

Absolute pKaValues and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation

(2011) Martina Mangold et al.   Journal of Chemical Theory and Computation

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

Physicochemical Insights on the Free Radical Scavenging Activity of Sesamol: Importance of the Acid/Base Equilibrium

(2011) Annia Galano et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational calculations of pKa values of imidazole in Cu(ii) complexes of biological relevance

(2011) Jorge Alí-Torres et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the recombination of hydronium and hydroxide ions in water

(2011) A. Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Avoiding gas-phase calculations in theoretical pK a predictions

(2011) Rodrigo Casasnovas et al.   THEORETICAL CHEMISTRY ACCOUNTS

First-principles prediction of acidities in the gas and solution phase

(2011) Junming Ho et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Simple scheme for estimating the pKa values of 5-substituted uracils

(2010) Toru Matsui et al.   CHEMICAL PHYSICS LETTERS

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

Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)–peptide complexes

(2010) Elkin Tílvez et al.   THEORETICAL CHEMISTRY ACCOUNTS

On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”

(2009) Andreas Klamt et al.   ACCOUNTS OF CHEMICAL RESEARCH

Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies

(2009) Rodrigo Casasnovas et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Designing an Appropriate Computational Model for DNA Nucleoside Hydrolysis: A Case Study of 2′-Deoxyuridine

(2009) Jennifer L. Przybylski 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

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

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

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