9:00-9:40
Registration
9:40-9:50
Opening Remarks, Alexandre Tkatchenko (University of Luxembourg)
9:50-10:30
Are ML approaches to atomistic and electronic structure simulations ready to go main stream?, Marivi Fernández-Serra (Stony Brook University)
10:30-10:50
Coffee Break
10:50-11:30
Tinker-HP: high performance molecular dynamics simulations with advanced potentials, Jean-Phillip Piquemal (Sorbonne Universite)
11:30-12:30
Tutorial on machine-learned force fields, Stefan Chmiela, Technische Universitat Berlin
12:30-14:00
Lunch
14:00-14:20
DC2: Resonance Raman Spectroscopy in nucleobases, Marlene Bosquez (Eötvös Loránd University)
14:20-14:40
DC 3: Heavy-atom tunneling in cyclocarbon-ammonia complexes, Nikhila Chandran (Radboud University)
14:40-15:00
DC 4: Modeling of radiation in biological tissues using Geant4, Omar Rodríguez López (Universidad de Santiago de Compostela)
15:00-15:20
DC 8: Influence of Substituent Effects on Intra- and Intermolecular Hydrogen Bonding in Schiff Bases and Benzimidazole Derivatives: A Comprehensive Study, Kasia Krupka (CSIC Madrid)
15:20-15:40
Coffee Break
15:40-17:00
Discussions about Work Groups
9:00-10:30
Hands-on tutorial on SAPT, Konrad Patkowski (Auburn University)
10:30-10:45
Coffee Break
10:45-12:15
Hands-on tutorial on SAPT, Konrad Patkowski (Auburn University)
12:15-14:00
Lunch
14:00-14:40
Non-covalent interactions atlas and its applications in method development, Jan Řezáč (IOCB Prague)
14:40-15:20
Collisions and benchmarking molecular interactions, Tijs Karman (Radboud University, Nijmegen)
15:20-15:40
Coffee Break
15:40-16:20
Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers, Michał Hapka (University of Warsaw)
16:20-17:00
Unusual structure, dynamics, and spectroscopic fingerprints of van der Waals complexes, Attila G. Császár (Eötvös Loránd University)
17:00-17:30
Hands-on machine learning tutorial, Dahvyd Wing (University of Luxembourg)
9:20-9:40
DC 7: Machine-learned force fields to model the high-pressure high-temperature behaviour of methane, Matyas Nachtigall (University of Luxembourg)
9:40-10:00
DC 9: Theoretical prediction of fragmentation spectra of biomolecules, Rony Letona (Avant-garde Materials Simulation Deutschland GmbH)
10:00-10:20
DC 10: Reaction Mechanism and Effect of Substituent in Direct Bromination of Indoles, Anderson Exlonk Gil (Universytet Miklaja)
10:20-10:40
DC 11: Anharmonic Effects on the Internal Conversion Process of Azulene Derivatives, Bruno Von Bruning (Queen Mary University of London)
11:00
Leave for lunch on a river cruise on the Moselle
16:00
Return to the University of Luxembourg
18:00
Social Dinner
The social dinner takes place on the 14th of September at DOGADO Restaurant et Sushi Bar, 75 Rte d'Esch, 1470 Hollerich Luxembourg.
9:00-9:40
Water interfaces from ab initio molecular dynamics: structure, dynamics, reactivity, Marialore Sulpizi (Ruhr-Universitat Bochum)
9:40-10:20
Modeling of Molecular Crystals: Multimer Embedding, Anharmonic Vibrational Properties, Polymorphic Transitions, Johannes Hoja (University of Graz)
10:20-10:40
Coffee Break
10:40-11:20
The FGC approach for correcting noncovalent interactions in semiempirical quantum mechanical methods, Saulo Vázquez Rodríguez (Universidad de Santiago de Compostela)
11:20-12:00
PHYMOL: How did we get here?, Alston Misquitta (Queen Mary University of London)
12:00
Lunch
Please aim for presenting for 20 minutes and allow for 20 minutes of discussion. For the doctoral candidates, we ask that they present for about 5 minutes on previous work they have done and then 5 minutes on their future PhD projects. We will then open the floor for 10 minutes of discussion. Of course the entire conference is intended to further discuss these projects at length.