Program
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Monday, June 3:
18:30h: REGISTRATION AND WELCOME RECEPTION (Roman amphitheatre - Parc de l'amfiteatre, s/n, 43003 Tarragona)
Tuesday, June 4:
8:00h: REGISTRATION
8:45 - 9:00h: OPENING - Josep Pallarès Marzal (Rector of the Universitat Rovira i Virgili), Carme Rovira (President of the Computational Chemistry group of the Real Sociedad Española de Química) and Coen de Graaf (Conference Chair)
SESSION 1 - Auditori August
Chairperson: Iñaki Tuñón
- 9:00 - 9:45h: PLENARY LECTURE 1 - Sílvia 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: COFFEE BREAK
SESSION 2a - Auditori August
Chairperson: Ángel Martín Pendás
- 11:40 - 12:00h: ORAL COMUNICATION 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 COMUNICATION 2 - Miguel Gallegos (University of Oviedo): Explainable Chemical AI (XCAI): beyond accurate predictions
- 12:20- 12:40h: ORAL COMUNICATION 3 - Lucia Morán-González (University of Oslo, Norway): Seeking promising bifunctional catalysts for CO2 hydrogenation using active learning
- 12:40 - 13:00h: ORAL COMUNICATION 4 - Juan V. Alegre-Requena (CSIC - Universidad de Zaragoza): Automated computational chemistry and machine learning workflows in chemistry
- 13:00 - 13:20h: ORAL COMUNICATION 5 - Johannes Gierschner (IMDEA Nanoscience, Madrid): Rational Design of Color-Pure Blue All-Organic Emitters
SESSION 2b - Sala Genius
Chairperson: Mercè Deumal
- 11:40 - 12:00h: ORAL COMUNICATION 6 - Elisa Jimenez (Euskal Herriko Unibertsitatea (UPV/EHU), Donostia): An exotic way for oxygen to dope graphene
- 12:00 - 12:20h: ORAL COMUNICATION 7 - Laura Abella (Universitat Rovira i Virgili, Tarragona): Reactivity on Endohedral Metallofullerenes
- 12:20 - 12:40h: ORAL COMUNICATION 8 - Silvia Gómez-Coca (University of Barcelona): Magnetic Anisotropy, Magnetosructural Correlations and Spin-Phonon Coupling in Single-Molecule Magnets
- 12:40 - 13:00h: ORAL COMUNICATION 9 - Freija 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 COMUNICATION 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 - Auditori August
Chairperson: Angeles Peña
- 15:15 - 16:00h: PLENARY LECTURE 3 - Fernanda Duarte (Univ. of Oxford, UK): Modelling Chemical Reactions in Solution with Machine Learning Potentials – Balancing Efficiency and Accuracy
- 16:00 - 16:20h: INVITED LECTURE 3 - Albert Rimola (Univ. Autonoma de Barcelona, Spain): Quantum Chemistry on Interstellar Grains
- 16:20 - 16:40h: INVITED LECTURE 4 - Cristina Trujillo (Univ. of Manchester, UK): Computational Insights into Halogen-Bond-Based Organocatalysis
- 16:40 - 17:00h: INVITED LECTURE 5 - Israel Fernández (Complutense de Madrid, Spain): The Pauli Repulsion Lowering Concept in Catalysis
17:15 - 19:15h: POSTER SESSION 1
1. Bio1: PA1 - PA11 (Carles Curutchet)
2. Bio2: PA12 - PA22 (Katarzyna Świderek)
3. HetCat1: PA23 - PA33 (Josep M. Ricart)
4. ML: PA34 - PA44 (Jordi Carbó)
5. Organic reactivity: PA45 - PA54 (Xavier López)
6. PhotoChem1: PA55 - PA64 (Josep M. Bofill)
7. ElStructure: PA65 - PA75 (Daniel Reta)
8. Materials1: PA76 - PA85 (Toni Rodríguez-Fortea)
19:15 - 20:15h: GEQC-RSEQ Meeting - Sala Genius
Wednesday, June 5:
8:00h: REGISTRATION
SESSION 4 - Auditori August
Chairperson: Inés Corral
- 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: COFFEE BREAK
SESSION 5 - Auditori August
Chairperson: Carles Bo
- 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
Thursday, June 6:
SESSION 6 - Auditori August
Chairperson: Eliseo Ruiz
- 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: COFFEE BREAK
SESSION 7a - Auditori August
Chairperson: Àngels González
- 11:40 - 12:00h: ORAL COMUNICATION 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 COMUNICATION 12 - Ruben Laplaza (École Polytechnique Fédérale de Lausanne, Switzerland): Nacigating homogeneous catalyst landscapes
- 12:20 - 12:40h: ORAL COMUNICATION 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 COMUNICATION 14 - Milena Petkovic (University of Belgrade, Serbia): Hydroboration of imines: Mechanistic insight provided by Relative Energy Gradient analysis
- 13:00 - 13:20h: ORAL COMUNICATION 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 - Sala Genius
Chairperson: Manuel Recio
- 11:40 - 12:00h: ORAL COMUNICATION 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 COMUNICATION 17 - Luis Manuel Frutos (University of Alcala): Computational mechano-photochemistry
- 12:20 - 12:40h: ORAL COMUNICATION 18 - Marta Erminia Alberto (University of Calabria, Italy): Recent strategies to afford hypoxia enhancing PDT
- 12:40 - 13:00h: ORAL COMUNICATION 19 - Lucía López-Pacios (Universidad Autónoma de Madrid): Computational study of azobenzene photoswitches for DNA G-Quadruplex regulation
- 13:00 - 13:20h: ORAL COMUNICATION 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 - Auditori August
Chairperson: Begoña Milián
- 15:00 - 15:20h: ORAL COMUNICATION 21 - Mario Piris (Donostia International Physics Center, Donostia): Advancements in Natural Orbital Functional Theory: Unraveling Molecular Dynamics and Excited States
- 15:20 - 15:40h: ORAL COMUNICATION 22 - Josep M. Luis (University of Girona): Spurious Oscillations along the Nuclear Displacements Caused by Density Functional Approximations
- 15:40 - 16:00h: ORAL COMUNICATION 23 - David M. Rogers (University of Nottingham): An Improved Diabatisation Scheme for Computing the Electronic Circular Dichroism of Proteins
- 16:00 - 16:20h: ORAL COMUNICATION 24 - Tjerk P. Straatsma (Oak Risge National Laboratory, USA): Computational Chemistry on Exascale Computers: Development of GronOR Non-Orthogonal Configuration Interaction for Fragments
- 16:20 - 16:40h: ORAL COMUNICATION 25 - Giacomo Ambrogio (Università di Torino, Italy): GPU Acceleration in First Principle Computational Materials Science for Enhances Efficiency and Scalability
- 16:40 - 17:00h: ORAL COMUNICATION 26 - Chiara Sepali (Scuola Normale Superiore, Pisa, Italy): Fully polarizable multiconfigurational self-consistent field/fluctuating charge approach
SESSION 8b - Sala Genius
Chairperson: Juan José Nogueira
- 15:00 - 15:20h: ORAL COMUNICATION 27 - Fabiola E. Medina (Universidad del Bío-Bío, Chile): Reacion Mechanism Exploration of Metallo-β-Lactamase Enzyme via QM/MM Calculations
- 15:20 - 15:40h: ORAL COMUNICATION 28 - Sérgio F. Sousa (Universidade do Porto, Portugal): Application of QM/MM Methods in the Study of the Enzyme Efficiency by PET Degrading Enzymes
- 15:40 - 16:00h: ORAL COMUNICATION 29 - Alejandro Cruz (University of Southern California, USA): Unravelling GPCRs allosteric modulation. Cannabinoid 1 receptor as case study
- 16:00 - 16:20h: ORAL COMUNICATION 30 - Lingushu Zhuo (University of Amsterdam, Netherlands): Ion-assisted CO2ERR in Metal Prophyrin Cage: a DFT study combining static and dynamic modelling
- 16:20 - 16:40h: ORAL COMUNICATION 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
- 16:40 - 17:00h: ORAL COMUNICATION 32 - Victor S. Batista (Universitat Jaume I, Castellón): Study of the polyurethanase activity of lipase RCL by multiscale computational methods
17:15 - 19:15h: POSTER SESSION 2
9. Bio3: PB1 - PB11 (Maite Roca)
10. PhotoChem2: PB12 - PB22 (Maria Besora)
11. HetCat2: PB23 - PB33 (Josep Maria Oliva)
12. HomoCat: PB34 - PB44 (Kirill Zinovjev)
13. Magnetism: PB45 - PB54, PB86 (Ramón Sayós)
14. MolProp: PB55 - PB65 (Xavier López)
15. Characterization: PB66 - PB75 (Josep M. Poblet)
16. Materials2: PB76 - PB85 (Antonio Márquez)
GALA DINNER (Mas la Boella - Autovía T-11, Salida 12 - 43110 Tarragona)
Friday, June 7:
SESSION 9 - Auditori August
Chairperson: Javier Fernandez Sanz
- 9:00 - 9:45h: PLENARY LECTURE 8 - Fernando Martín (Univ. Autonoma de Madrid, Spain): New directions in theoretical attosecond chemistry
- 9:45 - 10:05h: INVITED LECTURE 16 - Anastasia Borschevsky (Univ. of Groningen, Netherlands): Testing the Standard Model with Molecules
- 10:05 - 10:25h: INVITED LECTURE 17 - Alejandro Gaita-Ariño (Univ. de Valencia, Spain): A call for frugal modelling: two case studies involving molecular spin dynamics
- 10:25 - 10:45h: INVITED LECTURE 18 - Daniel Roca Sanjuán (Univ. of Valencia, Spain): Modeling atmospheric chemistry phenomena with strong electron correlation
- 10:45 - 11:05h: INVITED LECTURE 19 - Albert Solé (ICIQ, Tarragona): Modeling energy transfer processes in photocatalysis
11:05 - 11:40h: COFFEE BREAK
SESSION 10 - Auditori August
Chairperson: Manuel Yáñez
- 11:40 - 12:00h: INVITED LECTURE 20 - Carme Rovira (Univ. de Barcelona, Spain): QM/MM studies of protein glycosylation reactions
- 12:00 - 12:45h: PLENARY LECTURE 9 - Feliu Maseras (ICIQ, Tarragona, Spain): Concentration effects in computational homogeneous catalysis
12:45 - 13:00h: CLOSURE AND AWARD CEREMONY FOR THE BEST POSTER – Coen de Graaf (Conference Chair)