Microhydration of a benzoic acid molecule and its dissociation

High-Resolution Spectroscopic Studies of Complexes Formed by Medium-Size Organic Molecules

(2016) Maurizio Becucci et al.   CHEMICAL REVIEWS

Protons and Hydroxide Ions in Aqueous Systems

(2016) Noam Agmon et al.   CHEMICAL REVIEWS

How Many Water Molecules Does it Take to Dissociate HCl?

(2016) Alba Vargas-Caamal et al.   CHEMISTRY-A EUROPEAN JOURNAL

Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups

(2016) Art D. Bochevarov et al.   Journal of Chemical Theory and Computation

Benzoic acid derivatives with improved antifungal activity: Design, synthesis, structure–activity relationship (SAR) and CYP53 docking studies

(2015) Sabina Berne et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Isolating the spectral signature of H3O+ in the smallest droplet of dissociated HCl acid

(2015) John S. Mancini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Estimating successive pKa values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers

(2015) Anil Kumar Tummanapelli et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electric Dipole Moments of Nanosolvated Acid Molecules in Water Clusters

(2015) Nicholas Guggemos et al.   PHYSICAL REVIEW LETTERS

Quantum Chemical Investigations on Molecular Clusters

(2014) Shridhar R. Gadre et al.   CHEMICAL REVIEWS

Effect of Microhydration on Dissociation of Trifluoroacetic Acid

(2014) Parvathi Krishnakumar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Zero-Point Delocalization on the Vibrational Frequencies of Mixed HCl and Water Clusters

(2014) John S. Mancini et al.   Journal of Physical Chemistry Letters

Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster

(2014) J. A. Fournier et al.   SCIENCE

Toward the accurate calculation of pKa values in water and acetonitrile

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

Structural studies of aromatic carboxylic acids via computational chemistry and microwave spectroscopy

(2013) Peter D. Godfrey et al.   JOURNAL OF CHEMICAL PHYSICS

How Much Water Is Needed To Ionize Formic Acid?

(2013) Dilip K. Maity   JOURNAL OF PHYSICAL CHEMISTRY A

The benzoic acid–water complex: a potential atmospheric nucleation precursor studied using microwave spectroscopy and ab initio calculations

(2013) Elijah G. Schnitzler et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates

(2012) Ali A. Hassanali et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IR Spectroscopy of Protonation in Benzene–Water Nanoclusters: Hydronium, Zundel, and Eigen at a Hydrophobic Interface

(2012) Timothy C. Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrated Acid Clusters

(2011) Kenneth R. Leopold   Annual Review of Physical Chemistry

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters

(2011) Harald Forbert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Proton transfer reactions and dynamics in protonated water clusters

(2011) Charoensak Lao-ngam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H2O)4 cluster with path-integral molecular dynamics simulations

(2010) Shuichi Sugawara et al.   CHEMICAL PHYSICS LETTERS

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

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

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

Aggregation-Induced Dissociation of HCl(H2O)4 Below 1 K: The Smallest Droplet of Acid

(2009) A. Gutberlet et al.   SCIENCE

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

(2009) Junming Ho et al.   THEORETICAL CHEMISTRY ACCOUNTS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS