The FWO Research Network

Quantum Chemistry: fundamental and applied aspects of Density Functional Theory

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.

The present composition (2012-2017) of the Network.

Belgian groups :

Flemish community

1.   General Chemistry (Nucleus Group)
     Prof. Paul Geerlings, Prof. Frank De Proft, Prof. Gregory Van Lier
     Vrije Universiteit Brussel (Free University of Brussels – VUB)
2.   Quantum Chemistry Group KULeuven
     Prof. Minh Tho Nguyen
     Katholieke Universiteit Leuven (Catholic University of Louvain)
3.   Structural Chemistry
     Prof. Christian Van Alsenoy
     Universiteit Antwerpen (University of Antwerp)
4.   Electron microscopy for Materials
     Prof. Gustaaf Van Tendeloo, Prof. Dirk Lamoen, Prof. Norman H. March
     Universiteit Antwerpen (University of Antwerp)
5.   Centre for Molecular Modelling
     Prof. Michel Waroquier, Prof. Veronique Van Speybroeck, Prof. Dimitri Van Neck
     Universiteit Gent (Ghent University)
6.   Ghent Quantum Chemistry Group
     Prof. Patrick Bultinck
     Universiteit Gent (Ghent University)
7.   Theoretical Chemistry and Molecular Modelling
     Prof. Michael Deleuze
     Universiteit Hasselt (Hasselt University)

French speaking community

8.   ETFS
     Prof. X. Gonze, Prof. J.-C. Charlier
     Université Catholique de Louvain (Catholic University of Louvain (UCL)
 
Foreign groups

9.  DFT – Group – Department of Chemistry
     Prof. David J. Tozer
     Durham University, Durham (UK)
10. Grupo de Quimica Quantica
     Prof. Ricardo A. Mosquera
     University of Vigo (Spain)
11. Molecular Heterogeneous Catalysis
     Prof. R. Van Santen, Prof. A. Jansen, Prof. E. Pidko
     Technical University Eindhoven (The Nederlands)
12. Theoretical Chemistry
     Prof. Patrick W. Fowler, Prof. Barry Pickup
     University of Sheffield (UK)
13. Quantum Theoretical Chemistry Laboratory
     Prof. Alejandro Toro-Labbé, Prof. Soledad Gutiérrez-Oliva, Prof. Barbara Herrera
     Pontificia Universidad Catolica de Chile, Santiago (Chile)
14. Computational Chemistry
     Prof. Jan M.L. Martin
     Weizmann Institute, Rehovot (Israël)
15. Department of Chemistry and Chemical Biology
     Prof. Paul W. Ayers
     McMaster University, Hamilton (Canada)
16. Physical Chemistry Institute
     Prof. Jürg Hutter
     University of Zürich (Switzerland)
17. Institut de Quimica Computational
     Prof. Miquel Solá, Prof. Marcel Swart
     University of Girona (Spain)
18. Theoretical Chemistry Laboratory
     Prof. Pratim Chattaraj
     Indian Institute of Technology, Kharagpur (India)

Research connections with joint publications between members of the Research Network, composition 2012-2016.

 

Interactions between the various groups, concretized in joint publications, are indicated by full lines (joint publications between external groups only are not shown).

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