Preliminary Program
| Monday 27th April – Session I | |||
| 9:00–9:15 | Opening | Noelia Romero López (National COST Coordinator) & Marta I. Hernández (Director of IFF-CSIC) | María Pilar de Lara-Castells (COST Action Chair) & Berta Fernández (Session Chair) |
| 9:15–9:45 | Overview I | Alessandro Fortunelli (CNR, Italy) |
The COSY Working Group 3: “Confined Metal and Metal-Oxide Nanoparticles and Clusters Down to the Subnanometer Scale” |
| 9:45-10:10 | Invited Lecture | Stefan Vajda (Czech Academy of Science, Czech Republic) |
From Single Atoms to Bimetallic Clusters and Nanostructured Surfaces: Selective Dehydrogenation & Hydrogen Production |
| 10:10–10:35 | Invited Lecture | María J. López (University of Valladolid, Spain) |
Novel single-atom and single-cluster metal catalysts supported on carbon based layered materials |
| 10:35–10:50 | Contributed Talk | Lala Gahramanli (Baku State University, Azerbaijan) |
Plasmonic–Semiconductor–Metal Oxide Synergy in a 2D/1D Graphene/Ag–Ag₂S–Ag₂O Photocatalyst for photocatalysis |
| 10:50–11:05 | Contributed Talk | Konstantin Neyman (ICREA & University of Barcelona, Spain) |
When Platinum Becomes Not Noble: Platinum-Oxide Clusters Supported on Ceria |
| 11:05–11:45 | Coffee Break | “Claustro” Serrano 123 | |
| Monday 27th April – Session II. Session Chair: Stefan Vajda (Czech Academy of Science, Czech Republic) | |||
| 11:45–12:15 | Overview II | Avelino Corma (UPV-CSIC, Spain) |
Molecular Sieves for Reactions in Confined Spaces that Mimic Enzymatic Catalysts |
| 12:15–12:40 | Invited Lecture | Félix G. Requejo (UNLP and CONICET, Argentina) |
Understanding Catalytic Clusters under Operando Conditions by XANES |
| 12:40–13:05 | Invited Lecture | Marinella Striccoli (CNR, Italy) |
Controlled assembly of luminescent colloidal nanocrystals into highly ordered 3D superstructures |
| 13:05–13:20 | Contributed Talk | José R. B. Gomes (University of Aveiro, Portugal) |
Breaking the Oxygen Shield for Reactivity Control in Mo₂C-Based MXenes |
| 13:20–15:00 | Lunch | ||
| Monday 27th April – Session III. Session Chair: Heribert Reis (National Hellenic Research Foundation, Greece) | |||
| 15:00–15:30 | Overview III | Sonja Grubisic (University of Belgrade, Serbia) |
Molecular Motion in Confined Systems: Advances in Simulations, Methods, and Models – WG2 Highlights |
| 15:30–15:55 | Invited Lecture | Kaido Sillar (University of Tartu, Estonia) |
Chemically Accurate Ab Initio Prediction of Adsorption Thermodynamics and Isotherms in Metal–Organic Frameworks |
| 15:55–16:20 | Invited Lecture | Sergiy Perepelytsya (National Academy of Science, Ukraine) |
Metallized Ag-DNA: Computational insights into a novel biomolecular material |
| 16:20–16:35 | Contributed Talk | Mikolaj Lewandowski (University in Poznań, Poland) |
Iron nitrides under oxidizing conditions: What we know from model studies on 2D Fe(x)N islands on copper? |
| 16:35–16:50 | Contributed Talk | Avni Berisha (University of Prishtina, Kosovo) |
How Oxide Nanocages Trap the Most Inert Greenhouse Gases |
| 16:50–17:30 | Coffee Break | “Claustro” Serrano 123 | |
| Monday 27th April – Session IV. Session Chair: Alexandre Zanchet (IFF-CSIC) | |||
| 17:30–17:55 | Invited Lecture | Jorge M. C. Marques (University of Coimbra, Portugal) |
Bio-inspired functionalization of chitosan for water remediation: computational insights into neonicotinoid sequestration |
| 17:55–18:20 | Invited Lecture | Teodora Kirova (University of Latvia, Latvia) |
Theoretical study of the sensing properties of KL 1421 luminophore interacting with carotenoids |
| Contributed Talk | Ateeque Malani ( IIT Bombay, India) |
Thermodynamics of confined water in swelling of clays | |
| 18:20–18:35 | Contributed Talk | Jorge Alonso de la Fuente (IFF-CSIC, Spain) |
Photoionization of phosphorous hydrides: experimental and theoretical comparison |
| Tuesday 28th April – Session V. Session Chair: Maria Krikunova (ELI Beamlines Facility, Czechia) | |||
| 9:00–9:30 | Overview IV | Marcel Mudrich (University of Kassel, Germany) |
Tracking microhydration of salt molecules by Penning ionization electron spectroscopy in helium nanodroplets |
| 9:30–9:55 | Invited Lecture | Kestudis Aidas (Vilnius University, Lithuania) |
Structural and NMR properties of ionic liquid materials: insights from MD/QM modelling |
| Invited Lecture | Francesca Mocci (Universita Degli Studi Di Cagliari, Italy) |
Environmental Control of G-Quadruplex Stability: A Molecular Dynamics Perspective | |
| 9:55–10:10 | Contributed Talk | David Lauvergnat (CNRS and Université Paris-Saclay, France) |
Quantum Dynamics with a Smolyak scheme. Applications to clathrate hydrates |
| 10:10-10:25 | Contributed Talk | Nevin Uras-Aytemiz (Bandırma Onyedi Eylül University, Turkey) |
First Principal Study of Defects in s-I and s-II Gas Hydrates |
| 10:25–11:15 | Coffee Break | “Claustro” Serrano 123 | |
| Tuesday 28th April – Session VI. Session Chair: Alia Tadjer (University of Sofia “St. Kliment Ohridski”, Bulgaria) | |||
| 11:15–11:40 | Invited Lecture | Paul Scheier (University of Innsbruck, Austria) |
Experimental Solution of the Thomson Problem |
| 11:40–12:05 | Invited Lecture | Liudmil Antonov (Bulgarian Academy of Sciences, Bulgaria) |
Make Tautomerism Great Again: New Challenges and New Possibilities |
| 12:05–12:30 | Invited Lecture | Massimiliano Bartolomei (IFF-CSIC, Spain) |
Carbon Dioxide Preferential Adsorption and Conversion on Sodium Decorated γ-Graphyne |
| 12:30–12:55 | Contributed Talk | Nicolina Pop (Politechnica University of Timisoara, Romania) |
Electron scattering on H₂⁺, BeH⁺ and their isotopologues: Dissociative recombination and ro-vibrational transitions |
| 12:55–13:10 | Contributed Talk | Milan Dimitrijević (Astronomical Observatory, Belgrade, Serbia) |
Molecular data for characterization of confined molecular systems and corresponding databases |
| 13:10–14:45 | Lunch | ||
| Tuesday 28th April – Session VII Session Chair: Aggelos Avramopoulos (University of Thessaly, Greece) | |||
| 14:45–15:10 | Invited Lecture | Leticia González (University of Vienna, Austria) | Molecules in Confinement: How Environmental Shapes Reactivity and Photochemistry |
| 15:10–15:35 | Invited Lecture | Majdi Hochlaf (Gustave Eiffel University, France) |
Spectroscopy and collisional dynamics of medium sized molecules |
| 15:35–16:00 | Invited Lecture | Dariusz Kędziera (Nicolaus Copernicus University in Torun, Poland) |
Reliable PESs for Astrochemistry with autoPES: Methodology, Pitfalls, and Case Studies |
| 16:00–16:15 | Contributed Talk | Esther García-Arroyo (IFF-CSIC, Spain) |
Selectivity of D₂/H₂ isotopologues by means of adsorption on a sodium-decorated graphene prototype: a quantum-mechanical low-pressure study |
| 16:15–16:30 | Contributed Talk | Andrew Cassidy (Aarhus University, Denmark) |
Self-polarizing molecular films; confined electric fields in ices |
| 16:30–17:00 | Coffee Break | “Claustro” Serrano 123 | |
| Tuesday 28th April – Session VIII. Session Chair: Marina Sekutor (Ruder Boskovic Institute, Croatia) | |||
| 17:00–17:25 | Invited Lecture | Attila G. Csaszar (ELTE, Hungary) |
Intriguing Manifestations of Noncovalent Interactions |
| 17:25–17:50 | Invited Lecture | Markus Meuwly (University of Basel, Switzerland) |
Machine Learning Interactions for Chemical Reactions: Validation and Applications |
| 17:50–18:15 | Invited Lecture | Berta Fernández-Rodríguez (University of Santiago de Compostela, Spain) |
Efficient Machine Learning barrier height and reaction enthalpy corrections for low- and mid-level quantum mechanical calculations |
| 18:15–19:00 | Flash Poster Presentations | Session Chair | Ljiljana Suručić (University of Banja Luka, Bosnia & Herzegovina) |
| Wednesday 29th April – Session IX. Session Chair: Henrik Grum Kjærgaard (University of Copenhagen, Denmark) | |||
| 9:00–9:30 | Overview VII | Cristina Puzzarini (University of Bologna, Italy) |
Modeling Reactivity under Interstellar Conditions |
| 9:30–9:55 | Invited Lecture | María Luisa Senent-Díez (IEM-CSIC, Spain) |
Ab initio calculations applied to the study of organic non-rigid molecules with (at least) three interacting torsional modes. |
| 9:55–10:20 | Invited Lecture | Malgorzata Biczysko (University of Wroclaw, Poland) |
QM- and AI-based Approaches to the Structure and Spectroscopy of Biological Macromolecules |
| 10:20–10:35 | Contributed Talk | Magdalena Sałdyka (University of Wrocław, Poland) |
Photo-transformations of thiazole carboxylic acids in low temperature matrices |
| 10:35–10:45 | Contributed Talk | Justyna Krupa (University of Wrocław, Poland) |
Matrix-Isolation Photochemistry: Experimental–Theoretical Insights for Astrochemical Complexity |
| 10:45–11:00 | Contributed Talk | Alessandra Savarese (University of Bologna, Italy) |
Energetic and Spectroscopic Insights into the C₃H₆O₂ Isomer Family for Astrochemical Purposes |
| 11:00–11:30 | Coffee Break | “Claustro” Serrano 123 | |
| Wednesday 29th April – Session X. Session Chair: Alberto García Vela (IFF-CSIC) | |||
| 11:30–11:55 | Invited Lecture | Fernando Martín (Universidad Autónoma de Madrid, Spain) |
New directions in Attosecond Chemistry |
| 11:55–12:20 | Invited Lecture | Ignacio Solá (Universidad Complutense de Madrid, Spain) |
Steering Complex Photodissociation Dynamics through Initial Vibrational Coherences |
| 12:20–12:45 | Invited Lecture | Martin Quack (ETH Zurich, Switzerland) |
High resolution spectroscopy, parity violation and quantum tunneling dynamics in chiral molecules of astrophysical and general interest |
| 12:45–13:10 | Invited Lecture | Vladimir Sreckovic (Institute of Physics Belgrade, Serbia) |
Modeling Astrochemical Reaction Rates in Confined Molecular Environments |
| 13:10–13:25 | Contributed Talk | Stefan Bromley (University of Barcelona, Spain) |
Identifying Observable Infrared Signatures of Nanosilicate Dust Grains in the Interstellar Medium |
| 13:25–13:40 | Contributed Talk | Manuel Mendoza-Hurtado (University of Córdoba, Spain) |
Dual-locality learning under neighbourhood coupling: interpretable and transferable models for structured trace data |
| 13:40–13:55 | Contributed Talk | Abdulkadir Sezai Sarac (Istanbul Technical University, Turkey) |
Confined Magnetic Ferrite Nanoparticles in Polyacrylonitrile Nanofibers: Tunable Nanostructures for Tissue Engineering |
| 13:55–14:55 | Lunch | ||
| 14:55-15:20 | Best Contributed Talk and Poster Awards | Katarzyna M. Krupka (IFF-CSIC) & Manuel Mendoza Hurtado (University of Cordoba). Poster Awards, SPONSOR: RSC PCCP | María J. López (University of Valladolid) & Alessandro Fortunelli (CNR, Italy). Contributed Talk Awards, SPONSOR: Wiley Small Structures) |
| 15:20–15:50 | Coffee Break | “Claustro” Serrano 123 | |
| 15:50–19:15 | MC Meeting | ||
| 19:30–21:00 | Get-together Event | “Claustro” Serrano 123 | |
