Theoretical Chemistry in Belgium

A Topical Collection from Theoretical Chemistry Accounts

AvBenoît Champagne,Michael S. Deleuze

Inbunden, Engelska, 2013

Del 6 i serien Highlights in Theoretical Chemistry

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Beskrivning

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

Utgivningsdatum:2013-10-28
Mått:210 x 279 x 22 mm
Vikt:981 g
Format:Inbunden
Språk:Engelska
Serie:Highlights in Theoretical Chemistry
Antal sidor:288
Upplaga:2014
Förlag:Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN:9783642413148

Utforska kategorier

Fysikalisk kemi inom Naturvetenskap och teknik
Fysik inom Naturvetenskap och teknik

Mer om författaren

"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"

Innehållsförteckning

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.