Dielectric continuum methods for quantum chemistry

JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

Theoretical calculations of acid dissociation constants: a review article

KS Alongi, GC Shields - Annual reports in computational chemistry, 2010 - Elsevier
Acid dissociation constants, or pKa values, are essential for understanding many
fundamental reactions in chemistry. These values reveal the deprotonation state of a …

Acidity of strong acids in water and dimethyl sulfoxide

A Trummal, L Lipping, I Kaljurand… - The Journal of …, 2016 - ACS Publications
Careful analysis and comparison of the available acidity data of HCl, HBr, HI, HClO4, and
CF3SO3H in water, dimethyl sulfoxide (DMSO), and gas-phase has been carried out. The …

Comprehensive benchmark of association (free) energies of realistic host–guest complexes

R Sure, S Grimme - Journal of chemical theory and computation, 2015 - ACS Publications
The S12L test set for supramolecular Gibbs free energies of association Δ G a (Grimme, S.
Chem. Eur. J. 2012, 18, 9955− 9964) is extended to 30 complexes (S30L), featuring more …

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics

J Antony, R Sure, S Grimme - Chemical Communications, 2015 - pubs.rsc.org
A recently published theoretical approach employing a nondynamic structure model using
dispersion-corrected density functional theory (DFT-D3) to calculate equilibrium free …

Application of quantum calculations in the chemical industry—an overview

P Deglmann, A Schäfer… - International Journal of …, 2015 - Wiley Online Library
The field of quantum chemistry experienced huge progress in the past two decades. The
drivers for this have been the availability of more and more powerful computer hardware, the …

Predicting pKa in implicit solvents: current status and future directions

J Ho - Australian Journal of Chemistry, 2014 - CSIRO Publishing
Computational prediction of condensed phase acidity is a topic of much interest in the field
today. We introduce the methods available for predicting gas phase acidity and pKas in …

Hydration free energies of molecular ions from theory and simulation

M Misin, MV Fedorov, DS Palmer - The Journal of Physical …, 2016 - ACS Publications
We present a theoretical/computational framework for accurate calculation of hydration free
energies of ionized molecular species. The method is based on a molecular theory, 3D …

Fast and accurate calculation of hydration energies of molecules and ions

AA Voityuk, SF Vyboishchikov - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
We present an efficient method with adjustable parameters for calculating the hydration free
energy of molecules and ions using the gas-phase geometry and atomic charges. In most …

A continuum model of solvation energies including electrostatic, dispersion, and cavity contributions

TT Duignan, DF Parsons… - The Journal of Physical …, 2013 - ACS Publications
Physically accurate continuum solvent models that can calculate solvation energies are
crucial to explain and predict the behavior of solute particles in water. Here, we present such …