2018 Program

Lecturers and topics

Prof. Dr. Shirin Faraji
Excited-state non-adiabatic dynamics (5 hours)
Dr. Jörg Meyer
Machine learning in computational chemistry: foundations and applications (5 hours + hands-on computer practicum)
Dr. Elizabeth von Hauff
Hybrid solar energy conversion (5 hours)
Dr. Tijs Karman
Molecular quantum scattering (5 hours)
Dr. Bernd Ensing
Introduction to correlation, Kirkwood-Buff theory, Green's functions, and Onsager's regression theory (4 hours)


Registration opens:September 3, 2018
Registration deadline:November 5, 2018
Pay before:November 12, 2018
Schedule:Monday 10 Dec (first lecture starts at 17:00)
 Friday 14 Dec (last lecture ends at 13:00,
departure after lunch)


  9:00-11:00 11:00-13:00 17:00-19:00 20:45-22:00
Monday     Ensing Presentations I
Tuesday Von Hauff Karmans Ensing Presentations II
Wednesday Von Hauff Von Hauff / Karmans KarmansPresentations III
Thursday Faraji Meyer Meyer Excercises
Friday Faraji Faraji / Meyer departure after lunch  

Student presentations I (Monday)

20:30 - 20:50
A comparison of empirical force fields and density functional theory for modeling ice
Soroush Rasti and Jörg Meyer
21:55 - 21:15
Exploring defects in CsPbBr3 perovskite nanocrystals
Stephanie ten Brinck, Francesco Zaccaria, and Ivan Infante.
21:20 - 21:40
Toward simultaneous enhanced sampling along adaptive paths of collective variables in multiple transition channels,
Alberto Pérez de Alba Ortíz and Bernd Ensing

Student presentations II (Tuesday)

20:30 - 20:50
Automated wave function generation for accurate excited states in quantum Monte Carlo
Alice Cuzzocrea, Claudia Filippi, Saverio Moroni, and Anthony Scemama
21:55 - 21:15
Machine Learning: The Hubbard Model
Niels Billiet, Stijn De Baerdemacker, and Guillaume Acke
21:20 - 21:40
Photoinduced electron transfer into a dye-sensitized TiO2 surface
Jan Paul Menzel and Francesco Buda

Student presentations III (Wednesday)

20:30 - 20:50
Interplay of structural dynamics and optical response of chlorosomes: the importance of dynamic disorder
Xinmeng Li, Francesco Buda, Huub J.M. de Groot, and G. J. Agur. Sevink
21:55 - 21:15
Molecular dynamics of van der Waals systems
Matthieu Besemer, Zhi Gao, Guoqiang Tang, Tim de Jongh, Quan Shuai, Ad van der Avoird, Gerrit Groenenboom, and Bas van de Meerakker
21:20 - 21:40
Computation of the dielectric constant and its importance for organic photovoltaics
Selim Sami, Ria Broer, and Remco Havenith

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