Completely automated mechanism generation of detailed kinetic models is within reach in
the coming decade. The recent developments in this field of chemical reaction engineering …

We present a group contribution method (SoluteGC) and a machine learning model
(SoluteML) to predict the Abraham solute parameters, as well as a machine learning model …

We present new reaction pathways relevant to low-temperature oxidation in gaseous and
condensed phases. The new pathways originate from γ-ketohydroperoxides (KHP), which …

Solvents can significantly alter the rates and selectivity of liquid-phase organic reactions,
often hindering the development of new synthetic routes or, if chosen wisely, facilitating …

A novel approach is presented for generating microkinetic mechanisms in heterogeneous
catalysis. The open-source software RMG-Cat automatically develops a detailed list of …

This article reviews prior work studying reaction kinetics in solution, with the goal of using
this information to improve detailed kinetic modeling in the solvent phase. Both experimental …

The water solubility of molecules is one of the most important properties in various chemical
and medical research fields. Recently, machine learning-based methods for predicting …

Deep eutectic solvents (DESs) represent an environmentally friendly alternative to
conventional organic solvents. Their liquid range determines the areas of application, and …

Density function theory calculations was used to determine the molecular parameters,
electronic and chemical reactivity descriptors, spectroscopy, and non-linear optical …

Due to the importance of the Gibbs free energy of solvation in understanding many
physicochemical phenomena, including lipophilicity, phase equilibria and liquid-phase …