Program

WEDNESDAY 1st March
08:30	Opening Session with Representation from University of Cádiz, CSIC and COSY. Margarita Paneque Sosa, Institutional Delegate of CSIC in Andalucia.
WG1 – Intermolecular Interactions – Ab initio-Generated Force Fields and Machine Learning. Chair by Piotr Zuchowski
08:50 – 09:15	Berta Fernández Rodríguez	Correcting intermolecular interactions in semiempirical methods: The FGC approach
09:15 – 09:40	Piotr Zuchowski	Title to be announced soon
09:40 – 10:05	Amir Handelman	Waveguiding, visible fluorescence and electro-optic effect in amino- acids microcrystals
10:05- 10:15	10 min Break
10:15 – 10:40	Rafał Podeszwa	The heuristic process of developing ab initio intermolecular potentials
10:40 – 11:05	Massimo Mella	Absorption and Activated Transport of H2, D2, and T2 in narrow pore
11:15	Coffee Break
WG2 – Molecular Motion in Confined Systems – Chair by Jiri Vanicek
11:45 – 12:10	Kaido Sillar	Ab initio prediction of adsorption isotherms and thermodynamic functions
12:10 – 12:35	Majdi Hochlaf	Activation of CO 2 in gas phase and at solid-liquid interfaces
12:35 – 13:00	Sonja Grubisic	Molecular modeling of adsorption and dynamics in confined systems
13:00- 13:10	10 min Break
13:10 – 13:35	Francesca Mocci	Sequence specific interactions of counterions with DNA and the effect of crowding and confinement
13:35- 14:00	Sergiy Perepelytsya	Effect of Confinement on Conformational Flexibility of Natural Polyamines: Spermidine3+ Interactions with DNA Double Helix
14:10	Lunch
(Cont.) WG2 – Molecular Motion in Confined Systems Chair by Sonja Grubisic
15:00 – 15:25	Martin Quack	Symmetries and molecular quantum dynamics
15:25 – 15:50	Jiri Vanicek	On-the-fly ab initio semiclassical evaluation of electronic spectra beyond the Condon and zero temperature approximations
16:15 – 16:40	Leticia González	Excited states and dynamics: in solution and beyond
16:40 – 16:50	10 min Break
16:50 – 17:15	Liudmil Antonov	Tautomerism in natural products and drugs: what we can do and what we need
17:15 – 17:40	Markus Meuwly	Atom and Molecule Diffusion and Reactivity on Amorphous Solid Water
17:50	Coffee Break
18:20 – 18:45	Giuseppe Brancato	Enhancing the accuracy of DFT calculations and ab initio molecular dynamics by fine tuning the dispersion interactions
18:45 – 19:00	Karina Morgenstern	Molecules confined to interfaces investigated in real space
19:00 – 19:45	Flash Presentations for Hot-Topic Posters
19:03	Kęstutis Aidas	Water confined in ionic liquid matrices – insight from a 1 H NMR experimental and QM/MD study
19:06	Liudmil Antonov	Long-Range Proton Transfer in 7-Hydroxy-Quinoline-Based Schiff Bases: A Hidden Reason for the Low Efficiency
19:09	George Bacanu	Spectroscopy of C60 endofullerenes
19:12	F.Mine BALCI	First Principal Study of Molecular Vacancy Defects and Their Aggregates with Bjerrum Defects in Clathrate Hydrates
19:15	Petra Čechová	Lipid-Containing Systems in Molecular Dynamics
19:16	Milan Dimitrijevic	Databases for Molecular Data – VAMDC – Virtual Atomic and Molecular Data Center
19:19	Dariusz Kędziera	Basis set optimization for the accurate description of the optical properties of halogen-containing squaraines
19:22	Neil Kemp	From Nanogap Biosensors to Studying Molecules in Confined Systems
19:25	Petra Kührová	Fine-tuning of AMBER RNA force field
19:28	Marketa Paloncyova	MD simulations of Carbon Nanomaterials
19:31	Nicolina Pop	Dissociative recombination and excitation of molecular cations by electron-impact in astrochemistry : Application to H 2 +, BeH+ and their isotopomers
19:34	Anna Shugai	Noble gas atom inside the C60 cage: THz study
19:37	Spiros Skourtis	Enabling long-distance singlet-fission, charge and triplet-exciton transport via molecular bridges
19:40	Tamar Stein	Molecular Confinement – Quantum Chemistry
19:43	Mirko Vanzan	A computational insight on Au-based nanoalloys
20:30	Dinner

THURSDAY 2nd March
09:00	Basic Rules and Instructions for Reimbursemtents by Gran Holder Manager
WG3 – Confined Metal and Metal-Oxide Nanoparticles and Clusters Down to the Subnanometer Scale Chair by Michele Reticcioli
09:10 – 09:35	Arturo Manuel López Quintela	Wet-chemical synthesis and catalytic properties of metal clusters of small atomicity without protecting ligands
09:35 – 10:00	Richard Palmer	Nanoclusters in the real world
10:00-10:10	10 min Coffee Break
10:00 – 10:25	Juan Carlos Hernández Garrido	Advanced electron microscopy for the multiscale analysis of nanomaterials, down to the sub-angstrom resolution level
10:25 – 10:50	Alessandro Fortunelli	Functionalized carbonaceous materials as nanoCatalyst supports
10:50 – 11:15	Miroslav Medved	Photoluminescence of carbon nanodots from a computational perspective
11:30	Coffee Break
(Cont.) WG3 – Confined Metal and Metal-Oxide Nanoparticles and Clusters Down to the Subnanometer Scale Chair by Alessandro Fortunelli
12:00 – 12:25	Michele Reticcioli	Polarons and the surface reactivity of oxides: recent results and novel computational approaches
12:25 – 12:50	Alia Tadjer	Alkali metals trapped in a polyaromatic forest: novel anode materials for more efficient batteries
12:50 – 13:15	Jorge Marques	Thermodynamics of the microsolvation of Li+ by argon: effect of the potential on the features of the first and second solvation shells
13:15 – 13:40	José Campos Martínez	An experimental and theoretical approach to hydrogen attachment to alkali ions produced in helium nanodroplets
14:00	Lunch
WG4 – Helium Nanodroplets in Science and Engineering Chair by Marcel Mudrich
15:00 – 15:25	Sergiy Krasnokutskiy	Formation of peptides in space by condensation of C atoms
15:25 – 15:50	Miriam Kappe	Helium nanodroplet action spectroscopy and the search for carriers of diffuse interstellar bands
15:50 – 16:15	Nadine Halberstadt	Quantum vortex nucleation in collisions of superfluid nanoscopic helium droplets
16:15 – 16:40	Alkwin Slenczka	Molecules and Molecular Aggregates in superfluid helium droplets
16:50	Coffee Break
17:30 – 17:55	Maria Krikunova	A multipurpose user end-station MAC for studies of ultra-fast dynamics in low-density targets at ELI Beamlines
17:55 – 18:20	Katrin Erath-Dulitz	Reactions of metastable helium in the gas phase and in helium nanodroplets
18:25 – 18:50	Andreas Heidenreich	Trajectory simulations of laser-induced helium nanoplasmas
18:50 – 19:15	Ernesto García Alfonso	4He-TDDFT simulation of Ak2 Coulomb explosion on a 4HeN droplet
20:30	Dinner

FRIDAY 3rd March
WG5 – Confined Systems in Astrochemistry: Gas- and Condensed-Phase Spectroscopy and Reactivity Chair by Lauri Halonen
09:00 – 09:25	Cristina Puzzarini	Astrochemical challenges: the interplay of quantum chemistry and rotational spectroscopy
09:25 – 09:50	Michael Gatchell	Storage ring studies of damaged PAHs and fullerenes
09:50 – 10:15	Harold Linnartz	Ice in space; laboratory astrophysics in the era of the James Webb Space Telescope
10:15 – 10:40	Vladimir Sreckovic	Molecular species and datasets relevant for astrochemistry
11:00	Coffee Break
(Cont.) WG5 – Confined Systems in Astrochemistry: Gas- and Condensed-Phase Spectroscopy and Reactivity Chair by Cristina Puzzarini
11:30 – 11:55	Malgorzata Biczysko	Computational spectroscopy in astrochemical environments: from micro-to-nanometers range
11:55 – 12:20	Alexandre Zanchet	The effect of intersystem crossing in the reaction S ⁺ + H 2
12:20 – 12:45	Attila Geza Csaszar	Structure, dynamics, and spectroscopic fingerprints of van der Waals complexes of linear molecules with rare-gas atoms
13:00	Lunch
14:00 – 16:30	Management Committee Meeting
16:30	Closing MC Meeting
16:30 – 20:00	FREE TIME
20:00	Dinner

Book Abstracts

Program

Program

WEDNESDAY 1st March

THURSDAY 2nd March

FRIDAY 3rd March