Laboratoire de Chimie Théorique

Computational tools for the electron localization function topological analysis

A quantum chemical approach to dielectric solvent effects in molecular liquids

Direct Space Representation of the Metallic Bond

Periodic Hartree−Fock calculations have been performed on the bcc lattices of Li, Na, K, V, and on the fcc ones of Al, Ca, Sc, Cu in order to investigate the topological propert...

What Can Tell the Topological Analysis of ELF on Hydrogen Bonding?

Analytical energy derivatives for a realistic continuum model of solvation: Application to the analysis of solvent effects on reaction paths

Analytical expressions for the first and second derivatives of the Hartree–Fock energy have been derived in case of a solvated system simulated by a multipolar charge distributi...

Universal solvation model based on conductor-like screening model

Atomic surface tensions are parameterized for use with solvation models in which the electrostatic part of the calculation is based on the conductor-like screening model (COSMO)...