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


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 CO2 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



(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


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


Kęstutis Aidas

Water confined in ionic liquid matrices – insight from a 1H NMR experimental and QM/MD study


Liudmil Antonov

Long-Range Proton Transfer in 7-Hydroxy-Quinoline-Based Schiff Bases: A Hidden Reason for the Low Efficiency


George Bacanu

Spectroscopy of C60 endofullerenes



First Principal Study of Molecular Vacancy Defects and Their Aggregates with Bjerrum Defects in Clathrate Hydrates


Petra Čechová

Lipid-Containing Systems in Molecular Dynamics


Milan Dimitrijevic

Databases for Molecular Data – VAMDC – Virtual Atomic and

Molecular Data Center


Dariusz Kędziera

Basis set optimization for the accurate description of the optical properties of halogen-containing squaraines


Neil Kemp

From Nanogap Biosensors to Studying Molecules in Confined



Petra Kührová

Fine-tuning of AMBER RNA force field


Marketa Paloncyova

MD simulations of Carbon Nanomaterials


Nicolina Pop

Dissociative recombination and excitation of molecular cations by electron-impact in astrochemistry : Application to H2+, BeH+ and their isotopomers


Anna Shugai

Noble gas atom inside the C60 cage: THz study


Spiros Skourtis

Enabling long-distance singlet-fission, charge and triplet-exciton transport via molecular bridges


Tamar Stein

Molecular Confinement – Quantum Chemistry


Mirko Vanzan

A computational insight on Au-based nanoalloys



THURSDAY 2nd March


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 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


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



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


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



Book Abstracts