Theoretical Chemistry in Belgium (eBook)

"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"

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.- Implementation in the Pyvib2 program of the localized mode method and application to a helicene.- Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics.- A simple DFT-based diagnostic for non dynamical correlation.- Is there an exact potential energy surface?.- From atoms to biomolecules: a fruitful perspective.- Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems.- Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction.- Electronic structure analysis of small gold clusters Au m (m ≤ 16) by density functional theory.- Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies.- Radical electrophilicities in solvent.- Time-dependent density functional theory study of charge transfer in collisions.- Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer.- Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study.- Theoretical chemistry in Belgium.- S5 graphs as model systems for icosahedral Jahn–Teller problems.- Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system.- Mechanism of ketone hydrosilylation using NHC–Cu(I) catalysts: a computational study.- Combining molecular dynamics with Monte Carlo simulations: implementations and applications.- The Boron conundrum: the case of cationic clusters B n + with n = 2–20.