2014 Program

Lecturers and topics

Prof. Wim Briels (TU-Twente) Statistical physics and linear response theory (5 hours)
Prof. Gerrit C. Groenenboom (RU) Diatomic molecules (5 hours)
Prof. Evert Jan Baerends (VU) Density functional theory and its time-dependent extension (5 hours)
Prof. Wybren Jan Buma (UvA) "Light on electronically excited states: riding the roller coaster" (5 hours)
Dr. Bernd Ensing (UvA) Ab Initio Molecular Dynamics (4 hours)


The first lecture will start on Monday at 17:00. The last lecture ends at 13:00 on Friday, we depart after lunch.

9:00-11:00 11:00-13:00 17:00-19:00 20:45-22:00
Monday     Briels Presentations I
Tuesday Baerends Briels Ensing Presentations II
Wednesday Baerends/Briels Buma Ensing Presentations III
Thursday Baerends Buma Groenenboom Excercises
Friday Buma/Groenenboom Groenenboom departure after lunch  

Social event (Wednesday)

On Wednesday afternoon, we have organized an excursion to the famous Caves of Han for all participants and teachers (please let us know, in case you will not join).

Student presentations I (Monday)

20:40 - 20:55
A revision of the nuclear electric quadrupole moment of potassium.
Tiago Q. Teodoro and Lucas Visscher
21:00 - 21:15
The Zeeman effect in methanol.
Boy Lankhaar, Ad van der Avoird and Gerrit C. Groenenboom
21:20 - 21:35
Phosphido-borane derivatives: new insights and quantification of reactivity.
Roman Gritcenko, Jean-François Lohier, Jacques Lalevée, Annie-Claude Gaumont and Sami Lakhdar
21:40 - 21:55
Activity and selectivity for the aldol condensation on UiO-66 versus UiO-66-NH2.
Julianna Hajek, Matthias Vandichel, Frederik Vermoortele, Michel Waroquier, Dirk De Vos and Veronique Van Speybroeck

Student presentations II (Tuesday)

20:40 - 21:55
Solid-solid polymorphic transitions in molecular crystals.
Joost van den Ende, Mireille Smets, Sander Brugman and Herma Cuppen
20:00 - 21:15
Hydrogen molecule dissociation curve in the strictly-correlated regime of density functional theory
Stefan Vuckovic, Lucas O. Wagner, André Mirtschink, and Paola Gori-Giorgi
21:20 - 21:35
Improving the generation of free charges in organic solar cells.
Hilde D. de Gier, Ria Broer and Remco W. A. Havenith
21:40 - 21:55
Advanced workflow automation for multiscale modelling
Michal Handzlik and Lucal Visscher

Student presentations III (Wednesday)

20:40 - 21:55
Microkinetics investigation of CO hydrogenation on stepped Rh(211) surfaces.
Ivo Filot , Robin Broos, Jeaphianne van Rijn, Rutger van Santen and Emiel Hensen
20:00 - 21:15
Modeling N| ---CO Interactions with Adaptive QM/MM Methods.
Jelle Boereboom, Tao Jiang and Rosa Bulo
21:20 - 21:35
Efficient calculation of electronic absorption spectra by means of intensity-selected TDDFTB.
Robert Rüger, Erik van Lenthe, You Lu, Johannes Frenzel, Thomas Heine and Lucas Visscher
21:40 - 21:55
Ab initio study of the ground state of a molecular crystal.
Gerrit-Jan Linker


Name badges will be available. Returned badges will be reused.

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