The conductor-like screening model for realistic solvation (COSMO-RS) method has been
established as a novel way to predict thermophysical data for liquid systems and has …

Platform molecules have recently been in the focus of numerous investigations as
intermediates for transformation of lignocellulosic biomass into fuels and chemicals. Herein …

The application of quantum chemical, automatic multilevel modeling workflows for the
determination of thermodynamic (eg, conformation equilibria, partition coefficients, p K a …

While many approaches to predict aqueous pKa values exist, the fast and accurate
prediction of non‐aqueous pKa values is still challenging. Based on the iBonD experimental …

This paper reviews several p K a calculation strategies that are commonly used in aqueous
acidity predictions. Among those investigated were the direct or absolute method, the proton …

Acids and bases are ubiquitous. Sometimes, it is essential to know the accurate strength (pK
a values) of the acids/bases to work with, but sometimes just acidity/basicity order is enough …

The division of thermodynamic solvation free energies of electrolytes into contributions from
individual ionic constituents is conventionally accomplished by using the single-ion …

This review describes simple and useful concepts for predicting and tuning the pKa values
of basic amine centers, a crucial step in the optimization of physical and ADME properties of …

The dissociated and nondissociated species of any organic acid differ largely in their
physicochemical behavior. The ratio of both species in aqueous systems is determined by …

Aqueous acid dissociation free energies for a diverse set of 57 monoprotic acids have been
calculated using a combination of experimental and calculated gas and liquid-phase free …