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 …

The solvation properties of molecules, often estimated using quantum chemical simulations,
are important in the synthesis of energy storage materials, drugs, and industrial chemicals …

Recognizing the recent developments and applications of free energy methods, the Journal
of Chemical Information and Modeling extended an open invitation to the computational …

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 …

Free energies govern the behavior of soft and liquid matter, and improving their predictions
could have a large impact on the development of drugs, electrolytes, or homogeneous …

Simultaneous calculation of entropies, enthalpies and free energies has been a long-
standing challenge in computational chemistry, partly because of the difficulty in obtaining …

Implicit solvent models are increasingly popular for estimating aqueous solvation (hydration)
free energies in molecular simulations and other applications. In many cases, parameters for …

Prediction of aqueous solubilities or hydration free energies is an extensively studied area in
machine learning applications in chemistry since water is the sole solvent in the living …

Machine learning (ML) potentials are a powerful tool in molecular modeling, enabling ab
initio accuracy for comparably small computational costs. Nevertheless, all-atom simulations …

Alchemical free energy calculations are an important tool in the computational chemistry tool-
box, enabling the efficient calculation of quantities critical for drug discovery such as ligand …