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Project

Quantum Chemistry: fundamental and applied aspects of Density Functional Theory (FWOWO32)

Back in 1997, the ALGC group took the initiative to apply, as the nucleus group, at the Fund for Scientific Research Flanders (FWO), for establishing a research network on 'Quantum Chemistry : fundamental and applied aspects of Density Functional Theory'.

Forces between several Flemish groups and a few leading groups outside Belgium were joined at this occasion to strengthen the position of the Flemish Quantum Chemistry groups in an international context. Since then the research network has known a steady grow and now, starting January 1, 2012, at its third five year renewal, it includes representatives of all Flemish Quantum Chemistry groups, one group of the French speaking community and 9 renown foreign partners.

The groups are active in diverse subfields of DFT ranging from fundamental aspects (second order density matrix theory, dispersion corrections …), via conceptual DFT or Chemical Reactivity Theory (aromaticity, higher order derivatives, charge equilibration models, Hirshfeld atoms in molecules …) to applications (‘Computational DFT') in zeolites, nanotubes and graphene, redox­enzymes … and code-development.

A large number of joint publications were published in each five years period, e.g. in the period 2007-2011, the collaboration in the consortium resulted in 130 joint publications in International Journals, many of them resulting from collaborations between more than two groups. A scheme of the collaboration/publication connection between the present groups is given below.

The consortium has been very active in organizing symposia, conferences …. Two of the principal aims of the WOG have indeed been to bring all young researchers of the WOG into contact with the external members and with international top level researchers and, secondly, to increase the visibility and international contacts of Flemish Quantum Chemical Research.

In this context the WOG served as a platform for the organization of among others 'DFT 2003' (the largest conference in the field)in Brussels from September 7-12, 2003; 'Chemical Reactivity' in Brussels, April 5-7, 2006 and 'Challenges in Density Matrix and Density Functional Theory' in Ghent, April 1-6, 2012.
Date:1 Jan 2012  →  31 Dec 2016
Keywords:Chemistry
Disciplines:Inorganic chemistry