Program

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Monday, June 3:

18:30h: REGISTRATION AND WELCOME RECEPTION

Tuesday, June 4:

8:45 - 9:00h: OPENING

SESSION 1:

9:00 - 9:45h: PLENARY LECTURE 1 - Silvia Osuna (Univ. de Girona, Spain): Catalysis in confined spaces: insights from enzymatic to synthetic catalysts
9:45 - 10:30h: PLENARY LECTURE 2 - Jochen Autschbach (Univ. at Buffalo, USA): Chemical bonding and Molecular Properties
10:30 - 10:50h: INVITED LECTURE 1 - Marcella Iannuzzi (Univ. Zürich, Switzerland): Probing Dynamics at Different Time Scales: an Investigation of Electron and Nuclei Behavior Through Density Functional Theory
10:50 - 11:10h: INVITED LECTURE 2 - Giovanni Li Manni (Max Planck Stuttgart, Germany): Predicting Magnetic Interactions in Polynuclear Transition Metal Clusters via Quantum Anamorphosis

11:10 - 11:40h: COFFE BREAK

SESSION 2a

11:40 - 12:00h: ORAL COMUNICATIONS 1 - Enric Petrus (Swiss Federal Institute of Aquatic Science and Technology): An Open-Source Methodology for Predicting the Aqueous Spectation: from Polyoxometalates to Environmental Chemistry
12:00 - 12:20h: ORAL COMUNICATIONS 2 - Miguel Gallegos (University of Oviedo): Explainable Chemical AI (XCAI): beyond accurate predictions
12:20- 12:40h: ORAL COMUNICATIONS 3 - Lucia Morán-González (University of Oslo, Norway): Seeking promising bifunctional catalysts for CO2 hydrogenation using active learning
12:40 - 13:00h: ORAL COMUNICATIONS 4 - Juan V. Alegre-Requena (CSIC - Universidad de Zaragoza): Automated computational chemistry and machine learning workflows in chemistry
13:00 - 13:20h: ORAL COMUNICATIONS 5 - Johannes Gierschner (IMDEA Nanoscience, Madrid): Rational Design of Color-Pure Blue All-Organic Emitters

SESSION 2b

11:40 - 12:00h: ORAL COMUNICATIONS 6 - Elisa Jimenez (Euskal Herriko Unibertsitatea (UPV/EHU), Donostia): An exotic way for oxygen to dope graphene
12:00 - 12:20h: ORAL COMUNICATIONS 7 - Laura Abella (Universitat Rovira i Virgili, Tarragona): Reactivity on Endohedral Metallofullerenes
12:20- 12:40h: ORAL COMUNICATIONS 8 - Silvia Gómez-Coca (University of Barcelona): Magnetic Anisotropy, Magnetosructural Correlations and Spin-Phonon Coupling in Single-Molecule Magnets
12:40 - 13:00h: ORAL COMUNICATIONS 9 - Freiia De Vleeschouwer (Vrije Universiteit Brussel, Belgium): Chemical space exploration towards novel and redox-active quinones for redox and flow batteries
13:00 - 13:20h: ORAL COMUNICATIONS 10 - Jean-Didier Maréchal (Universitat Autònoma de Barcelona): A Methodological Framework to Study the Recruitment of Metals by Proteins

13:20 - 15:15h: LUNCH

SESSION 3

15:15 - 16:15h: PLENARY LECTURE 3 - Fernanda Duarte (Univ. of Oxford, UK): Computational Modelling of Supramolecular Metallo-organic Cages: Challenges and Opportunities
16:15 - 16:50h: INVITED LECTURE 3 - Albert Rimola (Univ. Autonoma de Barcelona, Spain): Quantum Chemistry on Interstellar Grains
16:50 - 17:25h: INVITED LECTURE 4 - Cristina Trujillo (Univ. of Manchester, UK): Computational Insights into Halogen-Bond-Based Organocatalysis
17:25 - 18:00h: INVITED LECTURE 5 - Israel Fernández (Complutense de Madrid, Spain): The Pauli Repulsion Lowering Concept in Catalysis

POSTER SESSION 1

GEQC-RSEQ Meeting

Wednesday, June 5:

SESSION 4:

9:00 - 9:45h: PLENARY LECTURE 4 - Sofia Calero (Eindhoven Univ., Netherlands): Inventing materials to meet today's energy and environmental challenges
9:45 - 10:30h: PLENARY LECTURE 5 - Stefan Grimme (Univ. Bonn, Germany): GP3-xTB: DFT accuracy at tight-binding speed
10:30 - 10:50h: INVITED LECTURE 6 - Pablo García (Univ. de Cantabria, Spain): Application of second-principles calculations to the simulation of optical and transport properties in solids
10:50 - 11:10h: INVITED LECTURE 7 - Sonsoles Martín-Santamaría (CIB-CSIC Madrid, Spain): Molecular mechanisms of the innate immunity receptors through the computational glass

11:10 - 11:40h: COFFE BREAK

SESSION 5

11:40 - 12:25h: PLENARY LECTURE 6 - Marco Eckhoff (ETH Zürich, Switzerland): Lifelong machine learning potentials
12:25- 12:45h: INVITED LECTURE 8 - Carine Michel (ENS Lyon, France): Modelling a Realistic Surface State of Metallic Supported Catalysts Working in Aqueous Phase Environment
12:45 - 13:05h: INVITED LECTURE 9 - Xabier López (Univ. del Pais Vasco, Spain): Relevance of the conformational ensemble of selected intrinsically disordered peptides revealed by classical molecular dynamics simulations.
13:05 - 13:25h: INVITED LECTURE 10 - Marcos Mandado (Univ. de Vigo, Spain): Combining CMD simulations with QM/MM-EDA to investigate intermolecular interactions in biological systems at finite temperatures
13:25 - 13:45h: INVITED LECTURE 11 - Carmen Jiménez Calzado (Univ. de Sevilla, Spain): Spin-crossover molecules interacting with surfaces: a theoretical approach

EXCURSION

Thursday, June 6:

SESSION 6:

9:00 - 9:45h: PLENARY LECTURE 7 - Anna Krylov (Univ. Southern California, USA): Quantum chemistry of core-level states
9:45 - 10:05h: INVITED LECTURE 12 - Miquel Huix-Rotllant (Univ. Aix-Marseille, France): Photoinduced intersystem crossing: a quantum dynamics perspective
10:05 - 10:25h: INVITED LECTURE 13 - Vera Krewald (TU Darmstadt, Germany): Ab initio quantification of the nuclear dimensions for electron transfer
10:25 - 10:45h: INVITED LECTURE 14 - Stanislav Avdoshenko (Leibniz Institute, Germany): Spins in cages: theoretical insights into molecular magnetism of endohedral metallofullerenes, quantification of FV-magnetism and models design for periodic systems
10:45 - 11:05h: INVITED LECTURE 15 - Stella Stopkowicz (Saarland Univ., Germany): Assignment of spectra and electronic structure of atoms and molecules in strong magnetic fields

11:05 - 11:40h: COFFE BREAK

SESSION 7a

11:40 - 12:00h: ORAL COMUNICATIONS 11 - Jen-Shiang K. Yu (National Yang Ming Chiao Tung University, Taiwan): Characterization of enol ether intermediates in the intramolecular Stetter reactions by density functional theory and kinetic simulations
12:00 - 12:20h: ORAL COMUNICATIONS 12 - Ruben Laplaza (École Polytechnique Fédérale de Lausanne, Switzerland): Nacigating homogeneous catalyst landscapes
12:20- 12:40h: ORAL COMUNICATIONS 13 - Kyoung Koo Baeck (Gangneung-Wonju National University, South Korea): Microscopic dynamics of proton-coupled electron-transfer process in the case of bidirectional PCET from the charge-transferred excited state of FHCI
12:40 - 13:00h: ORAL COMUNICATIONS 14 - Milena Petkovic (University of Belgrade, Serbia): Hydroboration of imines: Mechanistic insight provided by Relative Energy Gradient analysis
13:00 - 13:20h: ORAL COMUNICATIONS 15 - Hassan Rabaa (Ibn Tofail University, Morocco): Theoretical study of unusual bonding of interaction of closed shell d10-d10 in a series of Heterobimetallic Complexes of Monovalent Group 10 and 11 Metal Centers

SESSION 7b

11:40 - 12:00h: ORAL COMUNICATIONS 16 - Miguel Recio (University of Barcelona): Tuning electronic levels in photoactive hydroxylated titania nanosystems: combining the ligand dipole effect and quantum confinement
12:00 - 12:20h: ORAL COMUNICATIONS 17 - Luis Manuel Frutos (University of Alcala): Computational mechano-photochemistry
12:20- 12:40h: ORAL COMUNICATIONS 18 - Marta Erminia Alberto (University of Calabria, Italy): Recent strategies to afford hypoxia enhancing PDT
12:40 - 13:00h: ORAL COMUNICATIONS 19 - Lucía López-Pacios (Universidad Autónoma de Madrid): Computational study of azobenzene photoswitches for DNA G-Quadruplex regulation
13:00 - 13:20h: ORAL COMUNICATIONS 20 - Verònica Postils (University of Bordeaux, France): Tunning Second-order NonLinear Optical properties through symmetry in Pyrazine Derivatives

13:20 - 15:00h: LUNCH

SESSION 8a

15:15 - 15:50h: ORAL COMUNICATIONS 21 - Mario Piris (Donostia International Physics Center, Donostia): Advancements in Natural Orbital Functional Theory: Unraveling Molecular Dynamics and Excited States
15:50 - 16:25h: ORAL COMUNICATIONS 22 - Josep M. Luis (University of Girona): Spurious Oscillations along the Nuclear Displacements Caused by Density Functional Approximations
16:25 - 17:00h: ORAL COMUNICATIONS 23 - David M. Rogers (University of Nottingham): An Improved Diabatisation Scheme for Computing the Electronic Circular Dichroism of Proteins
17:00 - 17:35h: ORAL COMUNICATIONS 24 - Tjerk P. Straatsma (Oak Risge National Laboratory, USA): Computational Chemistry on Exascale Computers: Development of GronOR Non-Orthogonal Configuration Interaction for Fragments
17:35 - 18:15h: ORAL COMUNICATIONS 25 - Giacomo Ambrogio (Università di Torino, Italy): GPU Acceleration in First Principle Computational Materials Science for Enhances Efficiency and Scalability
18:15 - 18:50h: ORAL COMUNICATIONS 26 - Chiara Sepali (Scuola Normale Superiore, Pisa, Italy): Fully polarizable multiconfigurational self-consistent field/fluctuating charge approach

SESSION 8b

15:15 - 15:50h: ORAL COMUNICATIONS 27 - Fabiola E. Medina (Universidad del Bío-Bío, Chile): Reacion Mechanism Exploration of Metallo-β-Lactamase Enzyme via QM/MM Calculations
15:50 - 16:25h: ORAL COMUNICATIONS 28 - Sérgio F. Sousa (Universidade do Porto, Portugal): Application of QM/MM Methods in the Study of the Enzyme Efficiency by PET Degrading Enzymes
16:25 - 17:00h: ORAL COMUNICATIONS 29 - Alejandro Cruz (University of Southern California, USA): Unravelling GPCRs allosteric modulation. Cannabinoid 1 receptor as case study
17:00 - 17:35h: ORAL COMUNICATIONS 30 - Lingushu Zhuo (University of Amsterdam, Netherlands): Ion-assisted CO2ERR in Metal Prophyrin Cage: a DFT study combining static and dynamic modelling
17:35 - 18:15h: ORAL COMUNICATIONS 31 - Francesca Peccati (Basque Research and Technology Alliance (BRTA), Derio): Computational Approaches to Enzyme Catalysis: a Critical Assessment of the Preorganization Paragigm in Kemp Eliminases
18:15 - 18:50h: ORAL COMUNICATIONS 32 - Victor S. Batista (Universitat Jaume I, Castellón): Study of the polyurethanase activity of lipase RCL by multiscale computational methods

POSTER SESSION 2

GALA DINNER

Friday, June 7: