Daniel Liotard

TL;DR: In this paper, the authors presented eight new parameterizations of the SM5.42R solvation model: B3LYP/MIDI!, B3PVDZ, AM1, PM3, BPW91/MidI!, and AM1/PM3, with mean unsigned errors in the range 0.43-0.46-kcal/mol.

TL;DR: Three improvements in the algorithms used to carry out the SMx solvation models are presented, namely an analytical accessible surface area algorithm, a more efficient radial integration scheme for the dielectric screening computation in the GB model, and a damping algorithm for updating the GB contribution to the Fock update during the iterations to achieve a self‐consistent field.

TL;DR: In this article, the SM5.4 quantum mechanical solvation model has been extended to calculate free energies of solvation in virtually any organic solvent and the model was developed using 1786 experimentally measured solvation free energies for 206 solutes in one or more of 90 solvents.

TL;DR: The most efficient optimization methods implemented in the semi-empirical package AMPAC are presented in this article, which concern the minimization of the energy or of the gradient norm by either pseudo-Newton or quadratic procedures, the search for transition states, and the intrinsic reaction coordinate in conjunction with variational transition-state theories.

TL;DR: The SM5.0R model for predicting solvation energies using only geometry-dependent atomic surface tensions was developed previously for aqueous solution as discussed by the authors, and it was extended to organic solvents.