Theoretical Chemistry in Belgium

"Benoît Champagne1  , Michael S. Deleuze2  , Frank De Proft3   and Tom Leyssens4  (1)Laboratory of Theoretical Chemistry, Unit of Physical Chemistry, Chemistry Department, University of Namur, Rue de Bruxelles, 61, 5000 Namur, Belgium (2)Research Group of Theoretical Chemistry and Molecular Modeling, Hasselt University, Agoralaan Gebouw D, 3590 Diepenbeek, Belgium (3)Faculteit Wetenschappen, Eenheid Algemene Chemie (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Brussels, Belgium(4)Laboratory of Crystal Engineering, Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Place Louis Pasteur 1, bte L4.01.03, 1348 Louvain-La-Neuve, Belgium Benoît Champagne (Corresponding author) Email: benoit.champagne@unamur.be Michael S. Deleuze Email: michael.deleuze@uhasselt.be Frank De Proft Email: fdeproft@vub.ac.be Tom Leyssens Email: tom.leyssens@uclouvain.be"

• From the Contents: Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces.- Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems.- Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms.- Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method.