Predicted Gas-Phase and Liquid-Phase Acidities of Carborane Carboxylic and Dicarboxylic Acids

Binary twinned-icosahedral [B21H18]− interacts with cyclodextrins as a precedent for its complexation with other organic motifs

(2017) Saltuk M. Eyrilmez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Proton solvation in protic and aprotic solvents

(2016) Emanuele Rossini et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Complexes of carborane acids linked by strong hydrogen bonds: acidity scales

(2016) Sławomir J. Grabowski   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Protic Anions [H(B12X12)]−(X=F, Cl, Br, I) That Act as Brønsted Acids in the Gas Phase

(2015) Carsten Jenne et al.   CHEMISTRY-A EUROPEAN JOURNAL

Superacidity of closo-Dodecaborate-Based Brønsted Acids: a DFT Study

(2015) Lauri Lipping et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Large Hyperconjugation in Strained Systems

(2014) Julien Racine et al.   CHEMISTRY-A EUROPEAN JOURNAL

Acidities of closo-1-COOH-1,7-C2B10H11 and Amino Acids Based on Icosahedral Carbaboranes

(2014) Juan Z. Dávalos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward the accurate calculation of pKa values in water and acetonitrile

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

NBO 6.0: Natural bond orbital analysis program

(2013) Eric D. Glendening et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases

(2012) Brian T. Psciuk et al.   Journal of Chemical Theory and Computation

Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete–Continuum Solvation Models

(2012) Aleksandr V. Marenich et al.   Journal of Physical Chemistry Letters

Polyhedral Borane Analogues of the Benzynes and Beyond: Bonding in Variously Charged B12H10 Isomers

(2012) Pattath D. Pancharatna et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Natural bond orbital methods

(2011) Eric D. Glendening et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Superacidity of Boron Acids H2(B12X12) (X=Cl, Br)

(2009) Amy Avelar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

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

Investigating the Weak to Evaluate the Strong: An Experimental Determination of the Electron Binding Energy of Carborane Anions and the Gas phase Acidity of Carborane Acids

(2009) Matthew M. Meyer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of acidity in acetonitrile solution with COSMO-RS

(2008) Frank Eckert et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY