… from density functional theory (DFT) simulations using the SMD solvation model (19) and is
… ML prediction model of molecular solvation energies trained on this database. Our models …

… The accuracy of predictions for solvation free energies of ionic … approaches for solvation
free energy prediction of several … COSMO-RS, cluster continuum model (CCM) together with …

… implicit solvation model to obtain the solvation energy of molecular CO 2 while the solvation
… In summary, a quantitative model has been established for the prediction of absorption rates …

… done in understanding their applicability for determining kinetic barriers. In the cases of … For
instance, mixed implicit/explicit solvation is used to predict energy calculations of ions and/or …

… predictions than any one of them individually. Finally, we present our compiled solute parameter,
solvation energy, and solvation … access to our final prediction models through a simple …

… Due to the importance of the Gibbs free energy of solvation in understanding many … -phase
reaction equilibrium and kinetics, there is a need for predictive models that can be applied …

… prediction based on molecular properties, using models … needed for detailed kinetic modeling,
machine learning has … of kinetic models and the estimation of solvation thermochemistry. …

… model to reproduce high-quality experimental kinetic data for the nucleophilic aromatic
substitution reaction and use it to predict … in the DFT energies and the solvation model. Accurate …

… kinetics, is closely connected to the ease of ion (de)solvation, … ab initio MD free energy
samplings (Figure 1e,f) predict two well-… As in the case of ACN, in THF, ab initio MD predicts the …

… As indicated by Figure 1 the kinetic model simplifies both the (de)solvation and the electron
… i is set to zero as soon as the model predicts negative values and corresponding results are …