ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents

L Pattanaik, A Menon, V Settels… - The Journal of …, 2023 - ACS Publications
Predicting Gibbs free energy of solution is key to understanding the solvent effects on
thermodynamics and reaction rates for kinetic modeling. Accurately computing solution free …

Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates

Y Chung, WH Green - Chemical Science, 2024 - pubs.rsc.org
Fast and accurate prediction of solvent effects on reaction rates are crucial for kinetic
modeling, chemical process design, and high-throughput solvent screening. Despite the …

Dynamic Modeling for Synthesis of Tailored Microgels with Charged Domains

LF Kaven, J Keil, N Wolter, T Nevolianis… - Industrial & …, 2024 - ACS Publications
Charged microgels are promising for different applications due to their multiresponsive
nature. Achieving tailored microgel properties necessitates synthesis monitoring and …

Perspective on automated predictive kinetics using estimates derived from large datasets

WH Green - International Journal of Chemical Kinetics, 2024 - Wiley Online Library
A longstanding project of the chemical kinetics community is to predict reaction rates and the
behavior of reacting systems, even for systems where there are no experimental data. Many …

New functional form to describe the temperature dependence of liquid phase reaction rates

Y Chung, WH Green - 2024 - chemrxiv.org
Chemical reactions in subcritical or near-critical solvents hold significant promise for
numerous industrial and environmental applications. The Arrhenius equation is typically …