Electronic structure calculations and spectroscopy of molecules
Octavio Roncero
› Challenges in the calculations of potential energy surfaces - Piotr S. Zuchowski, Nicolas Copernicus University
09:00-09:30 (30min)
› Translation-rotation dynamics of confined molecules using an efficient Smolyak Sparse-grid Scheme - Yohann Scribano, Laboratoire Univers et Particules de Montpellier
09:30-09:50 (20min)
› A transferable pseudo-potential for water - Clément DUBOSQ, Centre de recherche sur les Ions, les MAtériaux et la Photonique
09:50-10:10 (20min)
› DFT-supported Rydberg spectroscopy of organometallic sandwich systems - Sergey Ketkov, G.A. Razuvaev Institute of Organometallic Chemistry RAS
10:10-10:30 (20min)
Electronic structure calculations and spectroscopy of molecules
Octavio Roncero
› The shell model for the strong-correlation limit and its incorporation into exchange-correlation functionals - Hilke Bahmann, Technische Universität Berlin [Berlin]
11:00-11:30 (30min)
› Ab initio simulation of time-resolved pump-probe spectra using non-adiabatic molecular dynamics in the gas and condensed phase - Enrico Tapavicza, California State University, Long Beach
11:30-11:50 (20min)
› Why are leaves green? Action spectroscopy of chlorophyll complexes. - Mark Stockett, Department of Physics and Astronomy, Aarhus University
11:50-12:10 (20min)
› Energy diagrams and structural properties of monohaloacetylenes HC≡CX (X = F, Cl, Br) - Dorra khiri, Laboratoire de Modélisation et Simulation Multi Echelle - Gilberte Chambaud, Laboratoire de Modélisation et Simulation Multi Echelle
12:10-12:30 (20min)
› Molecular growth inside of carbonaceous clusters induced by ion collisions - Patrick Rousseau, Université de Caen Normandie
14:00-14:30 (30min)
› Solid-like transitions in rare-gas water clusters - Daniel Arismendi-Arrieta, IFF-CSIC
14:30-14:50 (20min)
› How Hydration Affects Electron Ionization - Jaroslav Kocisek, J. Heyrovský Institute of Physical Chemistry
14:50-15:10 (20min)
› Coarse-grained modeling of polycyclic aromatic hydrocarbon clusters - Javier Hernández-Rojas, Departamento de Física and IUdEA, Universidad de La Laguna
15:10-15:30 (20min)
› Spontaneous decay of hot Agn- clusters in a cryogenic environment - Emma Anderson, Stockholm University
16:00-16:20 (20min)
› An experimental and theoretical study of [NiBr(NO)(PPh3)2] - Sarantos Marinakis, Queen Mary University of London
16:20-16:40 (20min)
› Photo-induced ionization and fragmentation of a collagen peptide in the gas phase, from UV to soft X-ray energies. - Lucas Schwob, Centre de recherche sur les Ions, les MAtériaux et la Photonique
16:40-17:00 (20min)
› Structure and stability of clusters of beta-alanine in the gas phase: importance of the nature of intermolecular interactions. - Dariusz Piekarski, Universidad Autonoma de Madrid [Madrid]
17:00-17:20 (20min)