B
B. Thémans
Researcher at Université de Namur
Publications - 23
Citations - 2086
B. Thémans is an academic researcher from Université de Namur. The author has contributed to research in topics: Electronic structure & Band gap. The author has an hindex of 15, co-authored 23 publications receiving 2058 citations.
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Highly conducting polyparaphenylene, polypyrrole, and polythiophene chains: An ab initio study of the geometry and electronic-structure modifications upon doping
TL;DR: In this paper, the effect of charge transfer on conjugated polymers was investigated at the ab initio level with explicit consideration of the doping agents, and three systems were chosen for study as prototypical examples of polymers with nondegenerate ground states: polyparaphenylene, polypyrrole, and polythiophene.
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Organic polymers based on aromatic rings (polyparaphenylene, polypyrrole, polythiophene): Evolution of the electronic properties as a function of the torsion angle between adjacent rings
TL;DR: In this paper, Hartree-Fock and valence effective Hamiltonian (VEH) calculations on polyparaphenylene, polypyrrole, and polythiophene dimers and polymer chains are presented.
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Thermochromism in poly(3‐hexylthiophene) in the solid state: A spectroscopic study of temperature‐dependent conformational defects
William R. Salaneck,Olle Inganäs,B. Thémans,J. O. Nilsson,B. Sjögren,Jan-Erik Österholm,Jean-Luc Brédas,Svante Svensson +7 more
TL;DR: In this article, reversible thermochromism in thin solid films of poly(3-hexylthiophene), or P3HT, has been studied using ultraviolet and x-ray photoelectron spectroscopies (UPS and XPS, respectively).
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Theoretical studies on polyaniline
D. S. Boudreaux,Ronald R. Chance,J. F. Wolf,Lawrence W. Shacklette,Jean-Luc Brédas,B. Thémans,Jean-Marie André,Robert J. Silbey +7 more
TL;DR: Theoretical predictions for various neutral and charged forms of polyaniline are presented and discussed in this article, where the MNDO semi-empirical method is used to predict geometries which serve as input for valence effective Hamiltonian (VEH) calculations of the electronic band structure.
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Valence effective Hamiltonian technique for nitrogen containing polymers: Electronic structure of polypyrrole, pyrolized polyacrylonitrile, paracyanogen, polymethineimine, and derivatives
TL;DR: In this article, the parametrization of nitrogen for use in the valence effective Hamiltonian (VEH) technique is presented, which is then applied to the study of the electronic structure of nitrogen containing polymers of interest with regard to conducting polymers area.