Program
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) |
Agenda
| 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) |
Program
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
Badges
Name badges will be available. Returned badges will be reused.
Last updated: November 27, 2012