Proton solvation in protic and aprotic solvents

Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale

(2015) Nathalia F. Carvalho et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational estimation of pKa values

(2015) Paul G. Seybold et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Quasichemical analysis of the cluster-pair approximation for the thermodynamics of proton hydration

(2014) Travis Pollard et al.   JOURNAL OF CHEMICAL PHYSICS

Proton Affinity Calculations with High Level Methods

(2014) Stein Kolboe   Journal of Chemical Theory and Computation

Quantum-Chemical Predictions of pKa’s of Thiols in DMSO

(2014) Hai-Zhu Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Prediction of pKa in Methanol: Testing SM8 and SMD Models for Carboxylic Acids, Phenols, and Amines

(2014) Elizabeth L. M. Miguel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the protonation of water

(2014) A. Bodi et al.   Chemical Science

Toward the accurate calculation of pKa values in water and acetonitrile

(2013) James T. Muckerman et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

(2013) Art D. Bochevarov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Correspondence between Cluster-Ion and Bulk Solution Thermodynamic Properties: On the Validity of the Cluster-Pair-Based Approximation

(2013) Lukas Vlcek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach

(2013) Josefredo R. Pliego et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton transfer through the water gossamer

(2013) Ali Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Comparisons of Computational and Experimental Thermochemical Properties of α-Amino Acids

(2012) Kabir M. Uddin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Anionic chromogenic chemosensors highly selective for fluoride or cyanide based on 4-(4-Nitrobenzylideneamine)phenol

(2012) Celso R. Nicoleti et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

The Curious Case of the Hydrated Proton

(2011) Chris Knight et al.   ACCOUNTS OF CHEMICAL RESEARCH

Anchor Points for the Unified Brønsted Acidity Scale: The rCCC Model for the Calculation of Standard Gibbs Energies of Proton Solvation in Eleven Representative Liquid Media

(2011) Daniel Himmel et al.   CHEMISTRY-A EUROPEAN JOURNAL

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

Gas-Phase Basicities Around and Below Water Revisited

(2010) Ivo Leito et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An Improved Cluster Pair Correlation Method for Obtaining the Absolute Proton Hydration Energy and Enthalpy Evaluated with an Expanded Data Set

(2010) William A. Donald et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The unique nature of H+in water

(2010) Evgenii S. Stoyanov et al.   Chemical Science

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 Ionic Work Function and its Role in Estimating Absolute Electrode Potentials

(2008) W. Ronald Fawcett   LANGMUIR