Theoretical Analysis of the Role of the Solvent on the Reaction on the Reaction Mechanismus: One-Step versus Two-Step Ketene-Imine Cycloaddition. - Xavier Assfeld; Manuel F. Ruiz-López; J. Gonzalez; Ramón López; José A. Sordo; Tomás L. Sordo Gonzalo (J. Comput. Chem., 1994)

Etude théorique de réactions chimiques en phase liquide à l'aide du modèle du champ de réaction auto-cohérent. (Theoretical study of chemical reactions in solution by mean of the self-consistent reaction field approach). - Xavier Assfeld (1994)

Structure of isolated and solvated peroxyl radicals. - P. Aplincourt; Manuel F. Ruiz-López; Xavier Assfeld; F. Bohr (J. Comput. Chem., 1999)

Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method. - Nicolas Ferré; Xavier Assfeld; Jean-Louis Rivail (J. Comput. Chem., 2002)

On the suitability of strictly localized orbitals for hybrid QM/MM calculations. - Arianna Fornili; Yohann Moreau; Maurizio Sironi; Xavier Assfeld (J. Comput. Chem., 2006)

On orthogonality constrained multiple core-hole states and optimized effective potential method. - Vitaly N. Glushkov; Xavier Assfeld (J. Comput. Chem., 2012)

Multireference space without first solving the configuration interaction problem. - Vitaly N. Glushkov; Xavier Assfeld (J. Comput. Chem., 2014)

Toward the understanding of the environmental effects on core ionizations. - Adèle D. Laurent; Vitaly N. Glushkov; Thibaut Very; Xavier Assfeld (J. Comput. Chem., 2014)

Electronic structure and optical properties of isolated and TiO2-grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD-DFT. - Syrine Daoudi; Abderrahmane Semmeq; Michael Badawi; Xavier Assfeld; Youssef Arfaoui; Mariachiara Pastore (J. Comput. Chem., 2019)