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ir. Lennart Joos nominated laureate for the IE-prizes

Four CMM-members participated in this year's edition of the IE-prizes. The IE-prizes are a yearly competition organized by AIG, in which graduated engineering master students have to convince a jury of the relevance and quality of their thesis work.

Only the 10% best students are selected for this competition, among them ir. Thomas Bogaerts, ir. Thierry De Meyer, ir. Kristof De Wispelaere and ir. Lennart Joos. All four thesises were written at the CMM and supervised by Prof. Waroquier and Prof. Van Speybroeck.

Lennart Joos was nominated as a laureate in the category 'energy, climate, environment and nature' for his thesis on the 'Influence of carbon species on the reactivity of CO on cobalt surfaces in Fischer-Tropsch synthesis'. This work is now continued in the scope of his PhD, supervised by Prof. Van Speybroeck and in cooperation with Prof. van Santen of TU/Eindhoven.

www.ie-net.be/ie-prijzen
www.ugent.be/ea/nl/actueel

Symposium 'Challenges in Density Matrix and Density Functional Theory', April 1 to April 6, 2012 – Ghent, Belgium

This Symposium will be organized by Ghent University and the Free University of Brussels under the auspices and with the financial support of the Research Foundation-Flanders (FWO-Vlaanderen).

In 1996 a Scientific Research Network on "Quantum Chemistry: Fundamental and Applied Aspects of Density Functional Theory" was established within the FWO, now representing all Flemish Quantum Chemistry Groups, complemented with some famous groups from abroad.

In 2006, this research community was granted support for a third 5-year term. This working group has served as a local platform for the organization of the DFT 2003 Congress in Brussels, which attracted a series of outstanding speakers and more than 300 scientists from all over the world. Present members for the Flemish Community are C. Van Alsenoy / D. Lamoen (University of Antwerp), M. Waroquier / V. Van Speybroeck / D. Van Neck / P. Bultinck (Ghent University), M.T. Nguyen / R. Schoonheydt (KULeuven), M. Deleuze (Hasselt University), P. Geerlings / F. De Proft (Free University of Brussels).

For this purpose 23 internationally renowned speakers have been invited to deliver plenary (45 minutes +discussion) and invited talks (25 minutes +discussion) on various approaches. The following speakers have confirmed their acceptance to speak at this event:

Plenary


J. P. Perdew (Tulane University, USA)
E. J. Baerends (Vrije Universiteit Amsterdam, The Netherlands)
D. A. Mazziotti (University of Chicago, USA)
G. K. L. Chan (Cornell University, USA)
A. Savin (Université Pierre et Marie Curie, France)
S. Grimme (Universität Münster, Germany)
D. J. Tozer (Durham University, UK)
J. Hutter (University of Zurich, Switzerland)
P. W. Ayers (Mc Master University, Canada)
T. Ziegler (University of Calgary, Canada)
W. Yang (Duke University, USA)
F. Neese (Universität Bonn, Germany)
W. Kutzelnigg (Ruhr-Universität Bochum, Germany)
D. G. Truhlar (University of Minnesota, USA)
L. Radom (University of Sydney, Australia)

Invited


K. Pernal (Technical University of Lodz, Poland)
B. Champagne (FUNDP, Namur)
A. M. Teale (University of Oslo, Norway)
M. Piris (University of the Basque Country, Spain)
J. Vandevondele (University of Zurich, Switzerland)
E. Johnson (University of California, Merced, USA)
P. Gori-Giorgi (Vrije Universiteit Amsterdam, The Netherlands)
A. Michalak (Jagiellonian University, Poland)

Also, a total of 7 contributed talks will be selected by the scientific advisory board for oral presentation.

Due to space restrictions, the number of participants is limited to 120, so early registration is advisable.

Conference website

www.dftm2012.be

Scope

This conference will provide an overview of the challenges remaining in the field of both density functional and density matrix theories.

Density Functional Theory (DFT) has constituted a very important breakthrough in quantum mechanics, proposing the electron density function and not the much more complicated many-electron wave function as basic carrier of information. The theorems by Hohenberg and Kohn and the Kohn-Sham ansatz brought DFT from an essentially solid state physics tool to the chemist’s desktop. In addition, there is also a growing interest in using density matrices as basic descriptors of quantum chemical systems. In Density Matrix Functional Theory (DMFT), a functional is used to relate the one particle or first order density matrix to the energy and the search of this functional is a central topic in this research area. On the other hand, the second order density matrix can also be directly variationally optimized (so-called v2DM theory). Indeed, the energy of the system as a functional of this matrix is exactly known but now the need emerges to implement non-trivial N-representability constraints in computationally rather demanding algorithms such that behind the v2DM there lies a proper wave function.

Both DFT and DMFT still face a number of challenges; for DFT, this involves, among others, the design of functionals able to accurately describe dispersion, the accurate computation of reaction energies and activation barriers of chemical reactions, the extension to include molecular dynamics and the treatment of excited states. In the case of v2DM, the main challenges lie in identifying N-representability conditions that are important for describing chemical systems, but are still computationally attractive. In DMFT, the search for functionals of ever increasing accuracy is a central topic.
This conference aims at providing a recent summary of these challenges and their possible solutions as presented by international leading authorities in the field. The relatively small size of the conference is ideal for stimulating scientific discussions on these topics and for the setup of new collaborations.

ir. Kristof De Wispelaere has been rewarded with the Solvay Prize

Ir. Kristof De Wispelaere has been rewarded with the Solvay Prize for his Master Thesis ‘Ab initio studie naar de deactivering van zeoliet- en zeotypekatalysoren in het MTO proces’, supervised by Prof. Van Speybroeck and Prof. Waroquier. Within this thesis, structure-activity relations have been investigated for various hydrocarbon pool species relevant for the Methanol to Olefin process.

14th edition of ICTAC (International Conference on Theoretical Aspects of Catalysis) , 26 June - 30 June 2012, Vlissingen, The Netherlands

The CMM is co-organiser of ICTAC-14 together with TUEindhoven. Chair is Prof. R. van Santen and vice-chair Prof. M. Waroquier. Prof. V. Van Speybroeck is member of the Organizing Committee. CMM-postdocs Dr. Toon Verstraelen, Dr. Karen Hemelsoet and Dr. An Ghysels form part of the Local Organizing Committee.

Scope // The prediction of catalytic reactivity

The ICTAC-14 is part of a biannual series of conferences that focuses on Theoretical Aspects of Heterogeneous Catalysis. This conference is an important platform to discuss the state of the art and progress in the field of computational catalysis.

With the current advances in computational capabilities, it has now become possible to realistically model the relation between the structure/composition of the active site of the catalyst and catalytic performance. For this reason the use of computational techniques has become indispensable to study mechanistic aspects of heterogeneous catalysis. Computational studies have provided a large amount of new data which are of great interest to the science and use of molecular heterogeneous catalysis.

Based on the data obtained from quantum-chemical studies on reaction intermediates and corresponding transition states, the mechanism of several important heterogeneous reactions can be unraveled and related to the active state of the catalyst surface. New technological challenges as the need for renewable energy create many new opportunities for the investigation of novel catalytic systems.
Structure and particle size dependence , the effect of microporous structure and structural reorganization are important catalyst parameters that are becoming also accessible to computation . Multiscale approaches that enable to couple reaction kinetics with adsorption and diffusion have to be further developed.

Recently clear evidences are given that the dynamical changes in the catalyst surface or particle structural changes are important. Other physical effects such as the rate of energy transfer or the coupling between reaction kinetics, adsorption and diffusion need to be accounted for. Overall the catalytic behavior is very challenging and complex to model but on the other hand new theoretical techniques enable to account for each of these effects.

With the increasing predictability of catalytic simulations, theory becomes able to predict the most optimal catalyst for a certain catalytic process. Modeling can also assist in understanding the synthesis processes of the materials. It is evident that the field of computational modeling on heterogeneous catalysis is very complex and challenging. There are many opportunities for new method development, and their proper applications and such aspects will be highlighted during this symposium.

Ample opportunity will be provided to exchange ideas on above mentioned topics through a number of plenary, invited and contributed oral contributions. In addition two evening sessions are completely devoted to poster sessions, to stimulate discussions in an informal manner.

AttachmentSize
PDF icon Download the ICTAC-14 flyer here2.54 MB

Veronique Van Speybroeck has received an ERC starting grant

Veronique Van Speybroeck has received an ERC starting grant (Call ERC-2009-StG) on a subject on first principle chemical kinetics in nanoporous materials (KINPOR) (09/2009)

This project is inspired by the quest to design an optimal catalyst for a given process. Nowadays this is more an art than a science. The need for accurate rate constants is crucial to fulfil this task. Molecular modelling has become a ubiquitous tool in many fields of science and engineering, but still the calculation of reaction rates in nanoporous materials is hardly performed due to major methodological bottlenecks.

With this ERC grant Veronique Van Speybroeck will work with a team of researchers on accurate prediction of chemical kinetics of catalytic reactions taking place in nanoporous materials from first principles. Two industrially important nanoporous materials will be considered: zeotype materials including the standard alumino-silicates but also related alumino-phosphates and the fairly new Metal-Organic Frameworks (MOFs). This class of materials in which organic and inorganic moieties are linked, have astonished the zeolite community by their giant pores and huge surface area. The Center for Molecular Modeling (CMM) will provide a solid platform for undertaking the proposed research program.

Potential researchers who have already made a substantial contribution in the field of nanoporous materials and who are interested in participating in the construction and consolidation of this platform, can contact Veronique Van Speybroeck (Veronique.vanspeybroeck@ugent.be).

http://www.fwo.be/FWONieuws.aspx?ID=3caf2b52-128c-4a71-89d6-41a46ff714e3...
http://www.ugent.be/nl/nieuwsagenda/nieuws/ercgrants.htm

Article An Ghysels selected for Virtual Journal of Biological Physics Research

'Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach', by An Ghysels, Dimitri Van Neck, Bernard R. Brooks, Veronique Van Speybroeck and Michel Waroquier, published in The Journal of Chemical Physics 130, 084107 (2009), has been selected for the March 1, 2009 issue of Virtual Journal of Biological Physics Research. The Virtual Journal, which is published by the American Physical Society and the American Institute of Physics in cooperation with numerous other societies and publishers, is an edited compilation of links to articles from participating publishers, covering a focused area of frontier research.

CMM member Hendrik De Cooman won the Young Investigator Award

(1st prize) for his talk 'Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study' at the ERR 2008 congres (The 36th annual meeting of the European Radiation Research Society, 1-4 September, Tours, France).

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