Lecturers and topics

Prof. Ad van der Avoird (RUN) Noncovalent interactions between molecules and the spectra of weakly bound molecular clusters (5 hours)
Prof. Benoît Champagne (FUNDP, Namur) Quantum Chemistry Methods for Predicting and Interpreting Non-Linear Optical Properties (5 hours)
Dr. Anouk Rijs (RUN) Gas-Phase IR Spectroscopy: towards large (bio)molecules and far-IR wavelengths (5 hours)
Dr Gerrit Groenhof (U Jyväskylä, Finland) Excited state dynamics (5 hours)
Dr. Bernd Ensing (UvA) QM/MM and other multiscale modeling methods (4 hours)


Registration opens:September 3, 2012
Registration deadline:November 9, 2012
Pay before:November 16, 2012
Schedule:Monday 10 Dec (first lecture starts at 17:00)
 Friday 14 Dec (last lecture ends at 13:00,
depart after lunch)


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     Ensing Presentations I
Tuesday Van der Avoird Groenhof Ensing Presentations II
Wednesday Champagne Van der Avoird/Rijs Champagne Presentations III
Thursday Champagne/Groenhof Groenhof Rijs Excercises
Friday Van der Avoird Rijs departure after lunch  

Student presentations I (Monday)

20:45 - 21:05
An efficient embedding scheme for chromophore-protein coupling
Csaba Daday, Omar Valsson, Johannes Neugebauer, and Claudia Filippi
21:10 - 21:30
Surface Formation of Water in Interstellar Ice Analogues
Thanja Lamberts, H.M. Cuppen, S. Ioppolo, G. Fedoseev, and H. Linnartz
21:35 - 21:55
DFT study of alcohol formation from Syngas on K-MoS2
Fariduddin, Rutger van Santen, Emiel Hensen, and Akhtar Hussain

Student presentations II (Tuesday)

20:45 - 21:05
Modelling polymorphic transitions of molecular crystals
Joost van den Ende, and Herma Cuppen
21:10 - 21:30
Investigating the structure of aggregates of an amphiphilic cyanine dye with molecular dynamics simulations,
Frank Haverkort, Anna Stradomska, Alex de Vries, and Jasper Knoester
21:35 - 21:55
A new 3D H+CO potential surface for scattering calculation
Lei Song and Gerrit C. Groenenboom

Student presentations III (Wednesday)

20:45 - 21:05
Water dynamics around an amphiphilic solute
Wagner Homsi Brandeburgo, Evert Jan Meijer and Bernd Ensing
21:10 - 21:30
High spin - low spin energy splitting in the Fe2+(mtz)6 compound: thermal spin crossover explained
Andrii Rudavskyi, Carmen Sousa, Coen de Graaf, Remco Havenith, and Ria Broer
21:35 - 21:55
Computational Design of Near Infra Red Chromophores
Jos Mulder and Célia Fonseca Guerra


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

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