Del 6 i serien Highlights in Theoretical Chemistry

Theoretical Chemistry in Belgium

A Topical Collection from Theoretical Chemistry Accounts

Inbunden, Engelska, 2013

AvBenoît Champagne,Michael S. Deleuze,Frank De Proft,Tom Leyssens

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Readers of this volume can take a tour around the research locations in Belgium which are active in theoretical and computational chemistry. Selected researchers from Belgium present research highlights of their work. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

Produktinformation

Utgivningsdatum2013-10-28
Mått210 x 279 x 22 mm
Vikt981 g
FormatInbunden
SpråkEngelska
SerieHighlights in Theoretical Chemistry
Antal sidor288
Upplaga2014
FörlagSpringer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN9783642413148

Tillhör följande kategorier

Fysik inom Naturvetenskap och teknik
Fysikalisk kemi inom Naturvetenskap och teknik

"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.