Seminars
-
Speaker: Luigi Cavallo, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia
Date: 28/10/2026 - 4:30 pm
Location: Aula Magna, Facultat de Ciències
Title: Using Data Science to Rationalize and Design Catalysts from Small Experimental Data Sets
Speaker: Marco Bortoli, Hylleraas Centre for Quantum Molecular Sciences (Norway)
Date: 15/10/2026 - 3:30 pm
Location: Sala de Graus, Facultat de Ciències
Title: Grignard Reactions at the Interface: Insights from Molecular Dynamics of a Deep Eutectic Solvent Mixture (ABSTRACT)
-
Speaker: Dr. Christian Limberg, Humboldt-Universität zu Berlin (Germany)
Date: 29/07/2026 - 12:00 am
Location: Sala de Graus, Facultat de Ciències
Title: Biomimetic Thiolate Dioxygenation at Iron Centres and Bioinspired Carbonite Binding at Nickel/Iron Sites
Speaker: Dr. David Picconi, Institute of Theorical and Computational Chemistry, Heinrich-Heine University, Düsseldorf
Date: 27/07/2026 - 10:00 pm
Location:
Title: Towards a realistic prediction of the Dynamics of complex quantum Systems and their spectroscopic signatures (ABSTRACT)
Speaker: Dr. Tom Smak, Associate Editor de la revista Chem (Cell Press)
Date: 24/07/2026 - 12:00 am
Location: Sala de Graus, Facultat de Ciències
Title: Chem, Chem Circularity and Scientific Publishing
Speaker: Dr. Jordi Soler, (Chemistry Research Laboratory, University of Oxford)
Date: 08/06/2026 - 11:30 am
Location: Aula E4, Facultat de Ciències
Title: Structure-Guided Anticancer Drug Discovery in SNM1C using Fragment Soaking and Generative Models
Speaker: Dr. Michael Mastalerz, (Ruprecht – Karls – Universität Heidelberg)
Date: 02/06/2026 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Chiral and Curved Polycyclic Aromatic Compounds, Nanohoops and Nanobelts
Speaker: Dr. Miquel Salmerón, (Lawrence Berkeley National Laboratory (LBNL) & University of California, Berkeley)
Date: 20/05/2026 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Structure and catalytic properties of surfaces revealed by novel microscopy and spectroscopy techniques
Speaker: Dr. Panče Naumov, (Smart Materials Lab, New York University Abu Dhabi)
Date: 18/05/2026 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Dynamic Organic Crystals (ABSTRACT)
Speaker: Prof. Gernot Frenking, (Stockholm University (Sweden))
Date: 13/05/2026 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Dative Bonding in Main-Group Compounds
Speaker: Prof. Andrew Weller, (University of York (UK))
Date: 10/04/2026 - 11:30 am
Location: Aula Magna, Facultat de Ciències
Title: Solid-State Molecular OrganoMetallic Chemistry: Sigma Alkane Complexes, C-H Activation and Crystalline Molecular Factories (ABSTRACT)
Speaker: Prof. Ben Pilgrim, (University of Nottingham (UK))
Date: 27/03/2026 - 11:30 am
Location: Aula Magna, Facultat de Ciències
Title: Bending the Rules – Flexible and Dynamic Linkers for Metal-Organic Cages (ABSTRACT)
Speaker: Prof Doron Pappo, (Ben-Gurion University of the Negev)
Date: 03/03/2026 - 11:30 am
Location: Sala de Graus, Facultat de Ciències
Title: Breaking Selectivity Barriers in Oxidative Phenol Coupling with Hydroxo Multicopper(II) Clusters (ABSTRACT)
Speaker: Prof. Gabriel Lemcoff, (Ben Gurion University of the Negev)
Date: 20/02/2026 - 11:30 am
Location: Sala de Graus, Facultat de Ciències
Title: How latent catalysis (and a few other idees) helps us make great discoveries (ABSTRACT)
Speaker: Roc Matheu , (Universitat de Barcelona (UB) (Spain))
Date: 26/01/2026 - 11:30 am
Location: Sala de Graus, Facultat de Ciències
Title: Towards solid-solid phase change materials (PCMs) with high latent heat and thermal
Speaker: Luisa de Cola, (Università degli Studi di Milano (Italy))
Date: 20/01/2026 - 12:00 pm
Location: Aula Magna, Facultat de Ciències
Title: Supramolecular luminescent assemblies: imaging and beyond…
Speaker: Núria Lòpez Alonso, (Institut Català d’Investigació Química (ICIQ))
Date: 18/12/2025 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Comprensió dels processos electrocatalítics
Speaker: Martí Gimferrer, (Georg-August Universität Göttingen)
Date: 10/12/2025 - 12:30 pm
Location: Sala de Graus, Facultat de Ciències
Title: Use of density topology information to account for nuclear quantum effects, and as an ingredient for atom refinament algorithms (ABSTRACT)
Speaker: Martin Weissenborn, (Martin Luther University Halle-Wittenberg (MLU))
Date: 19/11/2025 - 11:00 am
Location: Sala de Graus, Facultat de Ciències
Title: Evolving and Designing Selective Peroxygenases
Speaker: Marco Ovalle, (IMDEA Nanociencia & University of Groningen)
Date: 19/11/2025 - 3:00 pm
Location: Sala IQCC, Parc Científic i Tecnològic – UdG
Title: Dissipade self-assembly based in a photoswitchable imine molecular machine
Speaker: Michael Neidig, University of Oxford (UK)
Date: 25/09/2025 - 11:30 am
Location: Sala de Graus, Facultat de Ciències
Title: The Wonderland of Organoferrates in Organic Synthesis
Speaker: Connie Lu, University of Bonn (Germany)
Date: 02/09/2025 - 4:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Developing Heterobimetallic Complexes for Organicometallic Catalysis
Speaker: Marco D'Abramo, University Roma La Sapienza, Italy
Date: 29/07/2025 - 10:00 am
Location: Sala IQCC, Parc Científic i Tecnològic-UdG
Title: In silico approaches to model spectroscopic properties and chemical reactions in complex systems (ABSTRACT)
Speaker: Bo Durbeej, Linköping University (Sweden)
Date: 29/07/2025 - 10:00 am
Location: Sala IQCC, Parc Científic i Tecnològic-UdG
Title: Molecular Photogearing: Insights from Computational Studies (ABSTRACT)
Speaker: Dominik Munz, Universität des Saarlandes
Date: 09/06/2025 - 10:00 am
Location: Aula Magna, Facultat de Ciències
Title: Pushing Electrons: Palladium Nitrenes, Lead Carbynes and Gold Imides
Speaker: Francisco Martin-Martinez, King's College London, UK
Date: 29/05/2025 - 3:30 pm
Location: Sala de Graus, Facultat de Ciències
Title: Computational design of nature-inspired materials
Speaker: Xingang Xu, Zhejiang Sci-Tech University, Hangzhou
Date: 26/05/2025 - 11:30 am
Location: Sala de Graus, Facultat de Ciències
Title: Catalytic asymmetric alkyne transformations via carbene intermediate
Sin imagenSpeaker: Araceli González Campaña, University of Granada, Spain
Date: 24/04/2025 - 5:00 pm
Location: Aula Magna, Facultat de Ciències
Title: Synthesis, optical and supramolecular properties of curved nanographenes (ABSTRACT)
Speaker: Francesco Zaccaria, University of Naples and Xplore ltd
Date: 21/03/2025 - 11:00 am
Location: Sala de Graus, Facultat de Ciències
Title: Methylaluminoxane and its “Molecular Cousins”
Speaker: Joelle N. Pelletier, Université de Montréal, Canada
Date: 27/02/2025 - 12:00 pm
Location: Sala IQCC, Parc Científic i Tecnològic-UdG
Title: Accelerating discovery ofsustrate promiscuity in biocalyzed oxidations
Speaker: Matthew Sigman, University of Utah, USA
Date: 25/02/2025 - 11:00 am
Location: Aula Magna, Facultat de Ciències
Title: Developing Data Science Tools for Synthetic Chemists
Speaker: Sergio Posada, Vrije Universiteit Brussel
Date: 30/01/2025 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Enchancing Catalyst Discovery Using Single Metal Atoms for Green Chemistry Reactions (ABSTRACT)
Speaker: Alba Cervera, Barcelona Supercomputing Center, Spain
Date: 21/01/2025 - 12:00 pm
Location: Aula Magna, Facultat de Ciències
Title: The Noisy Intermediate-Scale Quantum Computation (ABSTRACT)
Sin imagenSpeaker: Louis Fensterbank, Institut Parisien de Chimie Moléculaire, Sorbonne Université (Paris), France
Date: 13/01/2025 - 4:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Organometallic Catalysis under Visible Light
-
Speaker: Luis Echegoyen, Universitat de Texas (El Paso) USA and ICIQ (Tarragona) Spain
Date: 15/11/2024 - 12:50 pm
Location: Aula PB6 de la Facultat de Ciències
Title: Fullerenes as Molecular Receptacles to Stabilize Species with Actinides Inside ans as Catalysists for HER ans in Solar Cells
Speaker: Albert Artigas, IQCC - Universitat de Girona, Spain
Date: 15/11/2024 - 12:30 pm
Location: Aula PB6 de la Facultat de Ciències
Title: Rhodium promoted cyclisation reactions of fullerenes with diverse polyunsaturated substrates: a mechanistic perspective
Sin imagenSpeaker: Steven Stevenson, Purdue University Fort Wayne
Date: 14/11/2024 - 5:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Fullertubes: Discovery, Isaltion and Emerging Applications
Speaker: Carles Fuertes Espinosa, IQCC - Universitat de Girona, Spain
Date: 14/11/2024 - 5:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Light-Driven Molecular Motors in Confined Spaces
Sin imagenSpeaker: Massimo Christian D’Alteiro, Università degli Studi di Napoli Federico II
Date: 14/11/2024 - 12:30 pm
Location: Sala de Graus, Facultat de Ciències
Title: Stereoselective Lactide Polymerization at Al-Salen Complexes: Clues from DFT modelling
Speaker: Uwe T. Bornscheuer, Institute of Biochemistry, Dept. of Biotechnology & Enzyme Catalysis, University of Greifswald
Date: 07/11/2024 - 3:00 pm
Location: Teams
Title: Enzyme discovery & engineering to create biocatalysts suitable for organic synthesis and plastic Recycling (ABSTRACT)
Speaker: Michel P. Doyle, University of Texas at San Antonio (UTSA), Texas, USA
Date: 04/11/2024 - 11:30 am
Location: Aula Magna, Facultat de Ciències
Title: Vinyldiazo Compounds and Their Amazing Transformations (ABSTRACT)
Speaker: Alex Guo, Carnegie Mellon University at Pittsburgh (Pensilvania), USA
Date: 16/10/2024 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Spectroscopic Investigations of Iron-Containing Metalloenzymes: New Intermediates and Novel Mechanisms (ABSTRACT)
Speaker: Aurelio Mateo-Alonso, Ikerbasque Research Professor, POLYMAT, University of the Basque Country
Date: 19/09/2024 - 11:30 am
Location: Aula Magna, Facultat de Ciències
Title: Extending, Distorting and Stacking Nanographenes into 1D, 2D and 3D Structures
Speaker: Tanguy Saget, Institute Chemistry Of Substances Natural University Paris-Saclay
Date: 29/08/2024 - 11:00 am
Location: Sala de Graus, Facultat de Ciències
Title: Intermolecular C(sp3)-H amination: stereoselective synthesis of pyrrolidines and unusual site-selectivities
Speaker: Heidi Klem, Thermodynamics Research Center, Materials and Measurements Laboratory, National Institute of Standards and Technology (NIST)
Date: 21/06/2024 - 11:30 am
Location: Sala E8, Facultat de Ciències
Title: QMzyme: A Python toolkit to facilitate QM-based biomolecular modeling
Speaker: Yoshiaki Nakao, University of Kyoto, Japan
Date: 17/06/2024 - 12:00 pm
Location: Aula E10, Facultat de Ciències
Title: Synthesis and reactivity of Al–Ni bimetallic complexes
Speaker: Robert S. Paton, Colorado State University, USA
Date: 13/06/2024 - 11:00 am
Location: Sala de Graus, Facultat de Ciències
Title: Data-driven predictions of organic reactivity and selectivity (ABSTRACT)
Speaker: Leo Gross, IBM Research Europe, Switzerland
Date: 11/06/2024 - 12:00 pm
Location: Aula Magna, Facultat de Ciències
Title: Generation and Characterization of Cyclocarbons (ABSTRACT)
Speaker: Juan Vicente Alegre-Requena, University of Zaragoza-CSIC, Spain
Date: 29/02/2024 - 12:00 pm
Location: Aula Magna, Facultat de Ciències
Title: Automation of computational chemistry and machine learning workflows (ABSTRACT)
Speaker: Rafael Gramage-Doria, Rennes Institut of Chemical Sciences, University of Rennes, France
Date: 29/02/2024 - 10:30 am
Location: Aula Magna, Facultat de Ciències
Title: Homogeneous Metal Catalysis: from Sustainable Transformations to Supramolecular Approaches
Speaker: Julia Contreras, Laboratoire de Chimie Théorique, Sorbonne Université/CNRS, France
Date: 19/02/2024 - 12:00 pm
Location: Sala LEAR, Aulari comú
Title: Constructing new models to predict superconductivity (ABSTRACT)
Speaker: Alexandros Zografos, University of Thessaloniki, Greece
Date: 09/02/2024 - 11:30 am
Location: Sala de Graus, Facultat de Ciències
Title: Simplifying biosynthesis: How to access the natural complexity following easy steps (ABSTRACT)
Speaker: Lluís Artús, Department of Chemistry, KTH Stockholm
Date: 10/01/2024 - 12:00 pm
Location: Sala IQCC, Edifici Monturiol, Parc Científic
Title: Simulation of MOFs with classical MD (ABSTRACT)
Speaker: Kjell Jorner, Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zürich
Date: 10/01/2024 - 12:00 pm
Location: Sala IQCC, Edifici Monturiol, Parc Científic
Title: Semi-empirical π-electron theory – a blast from the past (ABSTRACT)
Speaker: Johannes Klein, University of Groningen - The Netherlands
Date: 10/10/2023 - 10:00 am
Location: Sala de Graus, Facultat de Ciències
Title: From Closed-Shell Gold Complexes to Radical Reactivity: Breaking X-H Bonds via PCET
Speaker: Stephen K. Hashmi,
Date: 05/10/2023 - 4:45 pm
Location: Sala de Graus, Facultat de Ciències
Title: Aspects of Gold Catalysis
Speaker: Enrique Garcia-España, Universidad de Valencia, Spain
Date: 17/07/2023 - 3:00 pm
Location: Sala Actes, Facultat de Ciències
Title: Supramolecular Medicinal Chemistry of Polyamines
Speaker: Georgii Nikonov, Department of Chemistry, Brock University, Canada
Date: 07/07/2023 - 3:30 pm
Location: Sala de Graus, Facultat de Ciències
Title: Ge(0) compound with ambiphilic reactivity (ABSTRACT)
Speaker: Doron Pappo, Department of Chemistry, Ben-Gurion University of the Negev, Israel
Date: 21/06/2023 - 3:00 pm
Location: Aula PB4, Facultat de Ciències
Title: Multicopper Clusters Enable Oxidative Phenol Macrocyclization (OxPM) (ABSTRACT)
Speaker: Nelaine Mora-Diez, Department of Chemistry, Thompson Rivers University, Kamloops, Canada
Date: 01/06/2023 - 12:00 pm
Location: Aula PB2, Facultat de Ciències
Title: Computational Studies of Antioxidant Activity (ABSTRACT)
Speaker: Steffer Lindert, Ohio State University (US)
Date: 17/05/2023 - 3:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Computational Protein Structure Prediction from Mass Spectrometry Data (ABSTRACT)
Speaker: Diego Peña, Universidade de Santiago de Compostela, Espanya
Date: 27/04/2023 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Combining Organic Chemistry with Surface Science: from Benzyne to Graphene and Single-Molecule Reactions (ABSTRACT)
Speaker: Roberto A. Chica, Department of Chemistry and Biomolecular Sciences, University of Ottawa, Canada)
Date: 15/02/2023 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Harnessing Conformational Flexibility to Design more Efficient and Selective Enzymes
Speaker: Sebastian Kozuch, University of the Negev, Israel
Date: 13/02/2023 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Some Bonding and Kinetic Aspects of Organocatalysis
Speaker: Ian A Tonks, Department of Chemistry, University of Minnesota
Date: 08/02/2023 - 12:00 pm
Location: Sala LEAR – Aulari Comú
Title: Ti-Catalyzed Oxidative Amination Reactions: A Platform For Reaction Discovery (ABSTRACT)
Speaker: Alessandro Nicola Nardi, Department of Chemistry, Sapienza University of Rome, Rome, Italy
Date: 08/02/2023 - 12:00 pm
Location: Sala LEAR – Aulari Comú
Title: Theoretical-computational modelling of the electronic and structural properties of nucleic acids in solution (ABSTRACT)
Sin imagenSpeaker: Juan Granja, University of Santiago de Compostela (Spain)
Date: 27/10/2022 - 4:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Supramolecular Chemistry of Cyclic Peptides
Speaker: Colin Pierce, University of Minnesota (US)
Date: 21/09/2022 - 10:00 am
Location: Sala E10, Facultat de Ciències
Title: Extending the activity of promiscuous enzymes to unnatural reactions
Speaker: Lawrence Que Jr., University of Minnesota (US)
Date: 12/09/2022 - 10:00 am
Location: Sala de Graus, Facultat de Ciències
Title: Diiron Diamond Core Complexes and Their Role in Effecting C–H bond cleavage
Speaker: Lawrence Que Jr., University of Minnesota (US)
Date: 09/09/2022 - 11:30 am
Location: Sala de Graus, Facultat de Ciències
Title: Nonheme Fe(V)=O Oxidants for Cleaving C–H Bonds
Speaker: Nebra Noel, Université Paul Sabatier Toulouse III
Date: 21/07/2022 - 4:30 pm
Location: Aula E10, Facultat de Ciències
Title: Unusual RedOx Cycles for Aromatic Trifluoromethylation
Speaker: Jose Óscar Carlos Jiménez-Halla, University of Guanajuato
Date: 15/07/2022 - 11:00 am
Location: Aula Magna – Facultat de Ciències
Title: Recent Efforts in Activating C-X Bonds and Small Molecules Using p-block compounds (ABSTRACT)
Speaker: Thomas Boddaert, Université Paris-Saclay
Date: 16/06/2022 - 4:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Cyclobutane Derivatives: Photochemical Synthesis and Applications (ABSTRACT)
Speaker: Héloïse Dossmann, Sorbonne Université
Date: 19/05/2022 - 12:00 pm
Location: Aula Magna – Facultat de Ciències
Title: Experimental evaluation of ligand electronic effects on cyclopentadienyl iron complexes (ABSTRACT)
Speaker: Thibault Cantat, CEA/Université Paris-Saclay
Date: 17/05/2022 - 10:00 am
Location: Aula Magna – Facultat de Ciències
Title: Formic acid and CO as key ‘power molecules’ in the catalytic conversion of CO2 to chemicals
Speaker: Emilio Palomares, Institut Català d’Investigació Química (ICIQ), Tarragona
Date: 22/03/2022 - 12:00 pm
Location: Aula Magna – Facultat de Ciències
Title: Going slow to go far: A journey through molecules for solar cells
Speaker: Cedric Colomban, Institut des Sciences Molécularies de Marseille
Date: 04/11/2021 - 12:00 pm
Location: Aula Magna – Facultat de Ciències
Title: Caged copper and iron complexes for predictable chirality control at the metal core and selective transformations
Speaker: Michael Mastalerz, Ruprecht-Karls-Universität Heidelberg
Date: 12/07/2021 - 12:00 pm
Location: GoToMeeting
Title: Organic Cages & Capsules – From Giant to Small, From Labile to Stable (ABSTRACT)
Speaker: Matteo Cavalleri, Wiley
Date: 27/04/2021 - 4:00 pm
Location: GoToMeeting
Title: A peek inside the black box of scientific publishing
Speaker: Per-Ola Norrby, AstraZeneca R&D Gothenburg
Date: 15/04/2021 - 10:00 am
Location: GoToMeeting
Title: From mechanisms to reaction selectivity
Speaker: Moniek Tromp, University of Groningen
Date: 07/04/2021 - 10:00 am
Location: GoToMeeting
Title: X-ray Spectroscopy Techniques Probing Active Species in Homogeneous Catalysis
Speaker: Markus Reiher, Dep. of Chemistry and Applied Biosc. (ETH Zürich)
Date: 23/03/2021 - 10:00 am
Location: GoToMeeting
Title: Have you ever pulled on a molecule? Chemical Reactivity by Interactive Quantum Mechanics (ABSTRACT)
Speaker: Alan Aspuru-Guzik, University of Toronto
Date: 14/12/2020 - 4:00 pm
Location: GoToMeeting
Title: We have no time for science as usual (ABSTRACT)
Speaker: Alexey A. Popov, Leibniz Institute for Solid State and Materials Research (IFW Dresden)
Date: 24/02/2020 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Internal design of endohedral metallofullerenes toward bulk and surface single molecule magnetism
Speaker: Sara H. Kyne, School of Chemistry, Monash University (Melbourne, Australia)
Date: 29/01/2020 - 3:30 pm
Location: Sala de Graus, Facultat de Ciències
Title: Mechanistic Studies of Radical Reactions: Improving Efficiency of Chain Processes (ABSTRACT)
-
Speaker: Sergio Posada-Pérez, Institute of Condensed Matter and Nanosciences. Université Catholique de Louvain. Louvain, Belgium
Date: 20/12/2019 - 4:00 pm
Location: Aula PB24, Facultat de Ciències
Title: Computational materials science towards environmentally friendly materials (ABSTRACT)
Sin imagenSpeaker: Nico Kress, Manchester Institute of Biotechnology (United Kingdom)
Date: 10/10/2019 - 10:30 am
Location: Sala de Graus, Facultat de Ciències
Title: MOLECULAR DYNAMICS STUDY ON THE CYTOCHROME P450 MEDIATED C-H HYDROXYLATION OF NON-AROMATIC N-HETEROCYCLES (ABSTRACT)
Sin imagenSpeaker: Beatriz Royo, ITQB Lisboa (Portugal)
Date: 26/09/2019 - 4:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Manganese N-Heterocyclic Carbene Complexes i Catalysis
Sin imagenSpeaker: Olivia Reynaud, Institut Universitaire de France (France)
Date: 23/07/2019 - 5:00 pm
Location: Sala PB-24, Facultat de Ciències
Title: Dioxygen and copper: Insights from a supramolecular perspective
Sin imagenSpeaker: J. Oscar C. Jiménez-Halla, University of Guanajuato (Mexico)
Date: 04/07/2019 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Selective Reaction Routes in Multicomponent Reactions: A Computational Study
Sin imagenSpeaker: Álvaro Muñoz, Universidad Autónoma de Chile (Chile)
Date: 28/06/2019 -
Location:
Title: The shielding cone. A unifying propery between planar and shperical aromatics
Sin imagenSpeaker: Moniek Tromp, University of Groningen - The Netherlands
Date: 27/06/2019 - 12:00 pm
Location: Sala LEAR
Title: X-ray Spectroscopy Techniques Probing Active Species in Homogeneous Catalysis
Sin imagenSpeaker: Isaac Garcia-Bosch, SMU University - Texas, USA
Date: 26/06/2019 - 12:00 pm
Location: Sala de Graus de la Facultat de Dret
Title: Cu-romoted oxygenation and oxidation reactions applied to green organic synthesis
Sin imagenSpeaker: Massimo Christian D'Alterio, Università degli Studi di Napoli Federico II - Napoli, Italia
Date: 05/06/2019 - 3:30 pm
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic
Title: From catalytic cycles to material properties: development of an integrated theoretical and experimental approach
Sin imagenSpeaker: Nihan Çelebi-Ölçüm, Yeditepe University - Istanbul, Turkey
Date: 09/05/2019 - 4:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Towards a unified computational approach for catalyst identification and discovery
Sin imagenSpeaker: Gregorio Guisado-Barrios, Universitat Jaume I, Institute of Advance Materials (INAM) - Castelló, Spain
Date: 22/03/2019 - 12:00 pm
Location: Sala Gavarres, Facultat de Ciències
Title: 1,2,3-Triazolylidene and Imidazolylidene Ligands: Synthesis, Complexation, Reactivity and Applications
Sin imagenSpeaker: Javier Adrio, Universidad Autónoma de Madrid - Spain
Date: 07/02/2019 - 12:00 pm
Location: Aula E10, Facultat de Ciències
Title: Expanding the Scope of Metal Catalyzed 1,3-dipolar Cycloaddition of Azomethine Ylides
Sin imagenSpeaker: Jean-Pierre Oudsen, Van ’t Hoff Institute for Molecular Sciences, University of Amsterdam (UvA)(The Netherlands)
Date: 25/10/2018 - 3:30 pm
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic
Title: Combining theory and experiment, an X-ray absorption spectroscopy study on iron polymerization catalysts (ABSTRACT)
Sin imagenSpeaker: María A. Izquierdo, Zernike Institute for Advanced Materials University of Groningen (The Netherlands)
Date: 23/10/2018 - 3:30 pm
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic
Title: Non-radiative decay paths in optoelectronic materials: A TDDFT and CASPT2 study (ABSTRACT)
Sin imagenSpeaker: Andy Borovik, University of California (USA)
Date: 17/09/2018 - 12:00 pm
Location: Aula Magna, Facultat de Ciències
Title: Molecular Complexity and Inorganic Chemistry: Utilizaing Non-Covalent Interactions to Control Function (ABSTRACT)
Sin imagenSpeaker: Josene Toldo, Uppsala University (Sweden)
Date: 05/07/2018 - 3:30 pm
Location: Sala IQCC, Edifici Monturiol
Title: A Three-state model for Photo-Fries rearrangement (ABSTRACT)
Sin imagenSpeaker: Mats Tilset, University of Oslo (Norway)
Date: 20/06/2018 - 12:00 pm
Location: Aula E8, Facultat de Ciències
Title: Small-molecule chemistry at Au(III)
Sin imagenSpeaker: Nicholas J. Turner, Manchester Institute of Biotechnology (United Kingdom)
Date: 12/06/2018 -
Location:
Title: Design and evolution of new biocatalysts for organic synthesis (ABSTRACT)
Sin imagenSpeaker: Sabine L. Flitsch, Manchester Institute of Biotechnology (United Kingdom)
Date: 12/06/2018 -
Location:
Title: Design and implementation of de novo biosynthetic cascades (ABSTRACT)
Sin imagenSpeaker: Jesús Acapulco, University of Oxford (United Kingdom)
Date: 08/06/2018 - 12:00 pm
Location: Sala IQCC, Edifici Monturiol
Title: Nucleation and Growth of Boron Nitride Nanotubes (ABSTRACT)
Sin imagenSpeaker: James Mayer, Yale University (USA)
Date: 29/05/2018 - 12:00 pm
Location: Aula Magna (Facultat de Ciències)
Title: Adventures in Proton-Coupled Electron Transfer, from molecules to nanocrystals
Sin imagenSpeaker: Matthias Lein, Victoria University of Wellington (New Zealand)
Date: 10/05/2018 - 12:00 pm
Location: aula E10, Facultat de Ciències
Title: A Free Energy Decomposition Analysis (ABSTRACT)
Sin imagenSpeaker: Luis Echegoyen, University of Texas - El Paso (USA)
Date: 09/05/2018 -
Location:
Title: From Serendipitous Discoveries to Practical Applications: The Buckyball Story
Sin imagenSpeaker: Josep M. Poblet, Universitat Rovira i Virgili (Tarragona, Spain)
Date: 27/04/2018 - 10:45 am
Location: Sala de Graus, Facultat de Ciències
Title: Computational Modelling of Polyoxometalates: From Redox Properties to Photocatalysis
Sin imagenSpeaker: Luis Echegoyen, University of Texas - El Paso (USA)
Date: 18/04/2018 - 4:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Buckyball Maracas: New Endohedral Fullerene Structures, Reactivity and Supramolecular Interactions
Sin imagenSpeaker: Sergio Castillón, Universitat Rovira i Virgili (Tarragona, Spain)
Date: 20/03/2018 - 12:00 pm
Location: Aula E8
Title: Métodos de síntesis de vinilaziridinas con y sin metales de transición
Sin imagenSpeaker: Sam P. de Visser, The University of Manchester (United Kingdom)
Date: 15/03/2018 - 11:30 am
Location: Sala de Graus
Title: Nonheme iron hydroxylases and halogenases: How does the protein influence the product distributions? (ABSTRACT)
Sin imagenSpeaker: Lutz Ackermann, Georg-August-Universitaet Goettingen (Germany)
Date: 22/02/2018 - 4:30 pm
Location: Sala de Graus, Facultat de Ciències
Title: Selectivity Control in C-H Activation
Sin imagenSpeaker: Célia Fonseca Guerra, Vrije Universiteit (The Netherlands)
Date: 22/02/2018 -
Location:
Title: The Role of Alkali Metal Cations in the Stabilization of Guanine Quadruplexes: Why K+ is the best
Sin imagenSpeaker: Alicia Casitas, Institut Català d'Investigació Química (Tarragona, Spain)
Date: 15/02/2018 - 12:00 pm
Location: Aula E8, Facultat de Ciències
Title: Cleavage of stron sigma-bonds mediated by low-valent base metal complexes: from fundamental organometallic studies to photocatalysis
Sin imagenSpeaker: Karol Grela, University of Warsaw (Poland)
Date: 21/12/2017 - 12:30 pm
Location: Aula Magna, Facultat de Ciències
Title: Making olefin metathesis work: current advances and retreats
Sin imagenSpeaker: Arkaitz Correa, Euskal Herriko Unibertsitatea (Basque Country, Spain)
Date: 20/11/2017 - 11:30 am
Location: Sala de Graus, Facultat de Ciències
Title: Merging Heterocyclic Chemistry & Sustainable C-H Functionalization
Sin imagenSpeaker: David J. Tozer, Durham University (United Kingdom)
Date: 16/11/2017 - 4:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Density functionals from density scaling
Sin imagenSpeaker: Leonardo Belpassi, University of Perugia (Italy)
Date: 15/11/2017 - 4:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Bond analysis in a relativistic framework: charge displacement analysis via natural spinors for chemical valence (ABSTRACT)
Sin imagenSpeaker: Petra Imholf, Freie Universität Berlin (Germany)
Date: 27/10/2017 -
Location:
Title: How networks can help understanding enzymatic function
Sin imagenSpeaker: Jordi Frigola, Institut d'Investigació Biomèdica de Girona Dr. Josep Trueta (Girona, Spain)
Date: 29/03/2017 - 12:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: Replicative helicase, a key player of chromosome replication (ABSTRACT)
Sin imagenSpeaker: Sam P. de Visser, University of Manchester (United Kingdom)
Date: 15/03/2017 -
Location:
Title: Nonheme iron hydroxylases and halogenases: How does the protein influence the product distributions?
Sin imagenSpeaker: Célia Fonseca Guerra, Vrije Universiteit (The Netherlands)
Date: 22/02/2017 - 5:00 pm
Location: Sala de Graus, Facultat de Ciències
Title: The Role of Alkali Metal Cations in the Stabilization of Guanine Quadruplexes: Why K+ is the best (ABSTRACT)
Sin imagenSpeaker: Julia Contreras-Garcia, Université Pierre-et-Marie Curie (France)
Date: 16/02/2017 - 12:45 pm
Location: Aula E10, Facultat de Ciències
Title: From quantum topology and bond alternation to topological insulators (ABSTRACT)
Sin imagenSpeaker: Sara H. Kyne, University of Lincoln (United Kingdom)
Date: 07/02/2017 - 12:30 pm
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic
Title: Iron catalyzed atom transfer radical addition reactions (ABSTRACT)
Sin imagenSpeaker: Lucia Viglianti, Hong Kong University of Science and Technology (China)
Date: 17/01/2017 - 1:00 pm
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic
Title: Aggregation-Induced Emission (AIE) phenomenon: organic molecules shine with a new “light” (ABSTRACT)
Sin imagenSpeaker: Joaquim Jornet Somoza, Euskal Herriko Unibertsitatea (Basque Country, Spain)
Date: 20/12/2016 - 11:00 am
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic
Title: TD-DFT Study on Light Harvesting Systems: LHC-II case (ABSTRACT)
Sin imagenSpeaker: Joaquim Jornet Somoza, Euskal Herriko Unibertsitatea (Basque Country, Spain)
Date: 20/12/2016 -
Location:
Title: TD-DFT Study on Light Harvesting Systems: LHC-II case
Sin imagenSpeaker: David Mendive-Tapia, Université de Montpellier (France)
Date: 28/10/2016 - 12:00 pm
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic
Title: Towards a systematic convergence of multi-layer (ML) multi-configuration time-dependent hartree nuclear wavefunctions: the ML-spawning algorithm (ABSTRACT)
Sin imagenSpeaker: Giovanni Li Manni, Max Planck Institute for Solid State Research (Germany)
Date: 04/10/2016 - 4:00 pm
Location: Sala de Graus
Title: Stochastic-CASSCF and Multi-Configuration Pair-Density Functional Theory: A new era for strongly correlated molecular systems (ABSTRACT)
Sin imagenSpeaker: David J. Nelson, University of Strathclyde (Scotland)
Date: 09/12/2015 - 12:00 pm
Location: Sala de Graus
Title: Structure/Activity Relationships in Catalytic C-H and C-X Functionalisation Reactions (ABSTRACT)
Sin imagenSpeaker: Karlin Kenneth D., Johns Hopkins University (Baltimore, US)
Date: 24/11/2015 - 10:30 am
Location: Aula Magna, Facultat de Ciències
Title: Formation and reactivity of primary copper(I)-dioxygen adducts
Sin imagenSpeaker: Wesley R Browne, University of Groningen (The Netherlands)
Date: 28/07/2015 - 4:00 pm
Location: Sala de Graus
Title: Shedding light on mechanisms in catalysis (ABSTRACT)
Sin imagenSpeaker: Frederic Banse, Université Paris-Sud (France)
Date: 04/06/2015 - 3:30 pm
Location: Sala de Graus
Title: Bioinspired activation of small molecules using nonheme iron complexes
Sin imagenSpeaker: Balazs Pinter, Vrije Universiteit Brussel (Belgium)
Date: 25/05/2015 - 12:30 pm
Location: Sala IQCC
Title: Understanding the thermodynamic driving force for ligand-based redox-activity conceptual rules for designing redox active ligands (ABSTRACT)
Sin imagenSpeaker: Josep Cornellà, ICIQ (Tarragona, Spain)
Date: 24/04/2015 - 12:00 pm
Location: Aula E8
Title: Nickel Catalysts for the Activation of C–O Bonds and CO2: From Mechanistic Studies to Synthetic Applications
Sin imagenSpeaker: Guido Clever, Georg-August-Universität Göttingen (Germany)
Date: 09/04/2015 - 4:00 pm
Location: Sala de Graus
Title: Switchable and Allosteric Guest Binding in Self-Assembled Coordination Cages
Sin imagenSpeaker: Stefano Di Stefano, Università di Roma La Sapienza (Italy)
Date: 12/03/2015 - 11:30 am
Location: Sala de Graus
Title: Theoretical Aspects of Ring-Chain Equilibria and Implications for Real Dynamic Libraries (ABSTRACT)
Sin imagen -
Speaker: Stepan Stepanovic, University of Belgrade (Serbian)
Date: 16/12/2014 - 12:00 pm
Location: Sala de Graus
Title: DFTstudy of spin state preferences in substitueted polypyrazolylborato transition metal complexes (ABSTRACT)
Sin imagenSpeaker: Massimo Bietti, Universitat Rome tor Vergata (Italy)
Date: 25/09/2014 - 12:30 pm
Location: aulari CE Girompren
Title: Reactions of the Cumyloxyl Radical with Amides and Hydrogen Bonded Phenols. The Role of Structural and Medium Effects on the Hydrogen Atom Transfer Reactivity and Selectivity
Sin imagenSpeaker: Fabrizio Santoro, CNR Pisa (Italy)
Date: 18/09/2014 - 4:00 pm
Location: FC C1-E2
Title: RECENT PROGRESSES TOWARDS THE TIME-DEPENDENT CALCULATION OF VIBRONIC SPECTRA OF FLEXIBLE AND (OR) NONADIABATIC SYSTEMS (ABSTRACT)
Sin imagenSpeaker: Graham A. Worth, Birmingham University (UK)
Date: 18/09/2014 - 4:00 pm
Location: FC C1-E2
Title: Quantum Dynamics Simulations of Photo-excited Molecules – From Grid-based to Direct Dynamics (ABSTRACT)
Sin imagenSpeaker: Tomás Rocha-Rinza, CINESTAV (Spain)
Date: 15/07/2014 - 12:00 pm
Location: Sala de Graus
Title: Some applications and developments within the QTAIM and IQA topological methods (ABSTRACT)
Sin imagenSpeaker: Zsuzsanna Benda, Eötvös University (Hungary)
Date: 15/07/2014 - 1:00 pm
Location: Sala de Graus
Title: Details of the Excited State Potential Energy Surfaces of Adenine by Coupled-Cluster Techniques (ABSTRACT)
Sin imagenSpeaker: Jacek Styszynsky, University of Szczecin (Poland)
Date: 08/07/2014 - 12:00 pm
Location: Sala de Graus
Title: Relativistic effects in molecules: metal carbonyl cations [M(CO)n]x+ (ABSTRACT)
Sin imagenSpeaker: Maja Gruden-Pavlovic, University of Belgrade (Serbian)
Date: 29/05/2014 - 12:00 pm
Location: Sala de Graus
Title: Density Functional Theory and Intrinsic Distortion Path in the analysis of the Jahn-Teller effect (ABSTRACT)
Sin imagenSpeaker: Antony Stasyuk, Warsaw University (Poland)
Date: 26/05/2014 - 4:00 pm
Location: Sala de Graus
Title: Acidic C-H bond as proton donor in excited-state intramolecular proton transfer (ABSTRACT)
Sin imagenSpeaker: Marko Hapke, Universität Rostock (Germany)
Date: 19/05/2014 - 4:00 pm
Location: Sala de Graus
Title: Synthesis and catalysis of Co(I)-complexes in cycloaddition reactions – Photochemistry and more
Sin imagenSpeaker: Lynn Kamerlin, Uppsala University, Sweden
Date: 12/05/2014 - 12:00 pm
Location: Sala de Graus
Title: Chemically-Driven Protein Evolution in the Alkaline Phosphatase Superfamily (ABSTRACT)
Sin imagenSpeaker: Carles Ayats, Institut Català d'Investigacions Químiques (Spain)
Date: 25/04/2014 - 12:00 pm
Location: Aula E4
Title: Supported Organocatalysts for Enantioselective Reactions in Continuous Flow
Sin imagenSpeaker: Julia Contreras-Garcia, CNRS (France)
Date: 10/04/2014 - 11:00 am
Location: Sala de Graus
Title: Understanding the fundamental role of pi/pi, sigma/sigma, and sigma/pi dispersion interactions in shaping carbon-based Materials (ABSTRACT)
Sin imagenSpeaker: Ricardo Mata, Georg-August-Universität Göttingen (Germany)
Date: 08/04/2014 - 12:00 pm
Location: Sala de Graus
Title: A hierarchy of embedding approaches for the study of molecular properties (ABSTRACT)
Sin imagenSpeaker: Kara Bren, University of Rochester, USA
Date: 20/03/2014 - 12:00 pm
Location: Sala de Graus
Title: Engineered Cytochromes for Solar Fuels (ABSTRACT)
Sin imagenSpeaker: Josep Llaveria, University of Bristol (United Kingdom)
Date: 18/02/2014 - 12:00 pm
Location: Aula E6
Title: SYNTHESIS OF NATURAL PRODUCTS BY TRANSITON METAL-CATALYZED REACTIONS
Sin imagenSpeaker: Matthias Bickelhaupt, VU University Amsterdam, Netherlands
Date: 24/01/2014 - 12:00 pm
Location: Aula E8
Title: Halogen Bonds and the sigma-Hole Myth (ABSTRACT)
Sin imagenSpeaker: Eugeni Roura, University of Queensland (Australia)
Date: 19/12/2013 - 12:00 pm
Location: Sala de Graus
Title: Molecular and computational biochemistry in the hunt for the real cola taste without sugar (ABSTRACT)
Sin imagenSpeaker: Robert Zalesny, Wrocław University of Technology (Poland)
Date: 19/12/2013 - 1:00 pm
Location: Sala de Graus
Title: Physical origins of interaction-induced electric dipole properties of molecular complexes (ABSTRACT)
Sin imagenSpeaker: Jordi Solà, Institut de Química Avançada de Catalunya (IQAC-CSIC) (Spain)
Date: 05/12/2013 - 12:30 pm
Location: Sala de Graus
Title: A short walk through Supramolecular Chemistry
Sin imagenSpeaker: Sambhu N. Datta, Indian Institute of Technology (India)
Date: 30/10/2013 - 12:00 pm
Location: Sala de Graus
Title: Theoretical Investigation of Stilbene as Photochromic Spin Coupler (ABSTRACT)
Sin imagenSpeaker: Paola Belanzoni, University of Perugia (Italy)
Date: 16/10/2013 - 4:00 pm
Location: Sala de Graus
Title: Tuning a metal-oxo group for water oxidation (ABSTRACT)
Sin imagenSpeaker: Paolo Carloni, German Research School for Simulation Sciences (Germany)
Date: 13/09/2013 - 4:00 pm
Location: PB25
Title: Multiscale modeling of membrane proteins
Sin imagenSpeaker: Sergei Baranovski, University of Marburg (Germany)
Date: 09/09/2013 - 12:00 pm
Location: Sala de Graus
Title: Electron Glass
Sin imagenSpeaker: Dimitri G. Gusev, Department of Chemistry, Wilfrid Laurier University, Waterloo, Canada
Date: 21/06/2013 - 12:00 pm
Location: Sala de Graus
Title: Catalytic Reduction of Esters (ABSTRACT)
Sin imagenSpeaker: Igor Larrosa, Queen Mary, University of London (United Kingdom)
Date: 31/05/2013 - 12:00 pm
Location: Aula Magna
Title: From C-C to C-H activation: new transformations for organic synthesis
Sin imagenSpeaker: Massimo Bietti, Dipartimento di Scienze e Tecnologie Chimiche of the Università di Roma “Tor Vergata” (Italy)
Date: 21/05/2013 - 12:00 pm
Location: Aula Magna
Title: Reactivity patterns of alkoxyl radical in hydrogen abstraction reactions from aliphatic C-H bonds. The role of structural and medium effects
Sin imagenSpeaker: Driess Matthias, Technische Universität Berlin (Germany)
Date: 03/04/2013 - 12:00 pm
Location: Sala de Graus
Title: Unifying Catalysis Through Synthesis of Hybrid Materials (ABSTRACT)
Sin imagenSpeaker: Balazs Pinter, Vrije Universiteit Brussel (Belgium)
Date: 21/03/2013 - 12:00 pm
Location: Sala de Graus
Title: Structural and electronic contributions to redox non- innocent behavior (ABSTRACT)
Sin imagenSpeaker: F. Matthias Bickelhaupt, VU University Amsterdam, Netherlands
Date: 22/01/2013 - 1:00 pm
Location: Sala de Graus
Title: Bite Angles in Catalytic Bond Activation: Steric and Electronic Tuning (ABSTRACT)
Sin imagenSpeaker: Jon M. Matxain, Euskal Herriko Unibertsitatea, Donostia (Spain)
Date: 17/01/2013 - 12:00 pm
Location: Sala de Graus
Title: Natural Orbital Functional Theory Applied to Biologically relevant systems: Oxydative Stress in Amino Acid Side Chains (ABSTRACT)
Sin imagenSpeaker: Fernando Ruipérez, Euskal Herriko Unibertsitatea, Donostia (Spain)
Date: 17/01/2013 - 12:30 pm
Location: Sala de Graus
Title: Structure and bonding in transition metal containing systems: natural orbital functional and wavefunction-based calculations (ABSTRACT)
Sin imagenSpeaker: Mario Piris, Euskal Herriko Unibertsitatea, Donostia (Spain)
Date: 15/01/2013 - 12:00 pm
Location: Sala de Graus
Title: NOF Theory of the molecular electronic structure (ABSTRACT)
Sin imagenSpeaker: Henrik Ottosson, Uppsala University, Sweden
Date: 11/01/2013 - 12:00 pm
Location: Sala de Graus
Title: Excited state aromaticity and antiaromaticity: Opportunities for photophysical and photochemical rationalizations (ABSTRACT)
Sin imagenSpeaker: Ryosuke Miyake, Graduate School of Humanities and Sciences, Ochanomizu University (Japan)
Date: 12/12/2012 - 1:00 pm
Location: PB24
Title: Properties of crystalline nano-cavities of metallo-macrocyle with dipeptide ligand (ABSTRACT)
Sin imagenSpeaker: Marta Mas-Torrent, Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) (spain)
Date: 19/11/2012 - 11:00 am
Location: Sala de Graus
Title: Organic Field Effect Transistors: From the Molecule to the Device
Sin imagenSpeaker: Ivan Castillo Pérez, Instituto de Química, UNAM (Mèxic)
Date: 23/10/2012 - 11:00 am
Location: Sala de Graus
Title: Complejos de cobre inspirados en enzimas monooxigenasas con donadores bencimidazólicos, y tioéter
Sin imagenSpeaker: Oscar Jimenez-Halla, University of Würzburg (Germany)
Date: 22/10/2012 - 12:00 pm
Location: Sala de Graus
Title: Regioselectivity of Allenyl- and Propargyl- Phosphonate Pd-catalysed Cross-Coupling Reactions. Reaction Mechanisms and Effect of Heteroatom Substitution (ABSTRACT)
Sin imagenSpeaker: Larry Que, University of Minnesota(USA)
Date: 17/09/2012 - 4:00 pm
Location: Aula E6. Facultat de
Title: High-Valent Iron: Structures, Spin States, and Reactivity
Sin imagenSpeaker: Guoqiang Yang, Institute of Chemistry, Chinese Academy of Sciences (China)
Date: 24/07/2012 - 11:00 am
Location: Sala de Graus
Title: Novel fluorescent probes based on the intramolecular charge transfer compounds and proton transfer compounds
Sin imagenSpeaker: Yi Li, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences (CHINA)
Date: 24/07/2012 - 12:00 pm
Location: Sala de Graus
Title: Photophysic and Photochemistry within Dendritic Systems
Sin imagenSpeaker: Klaus Pörschke, Max-Planck Institute für Kohlenforschung (Germany)
Date: 20/07/2012 - 12:00 pm
Location: Sala de Graus
Title: Bispidine analogs of cisplatin, carboplatin, and oxaliplatin
Sin imagenSpeaker: Tomás Rocha Rinza, Institute of Chemistry, National Autonomous University of Mexico(MEXICO)
Date: 13/07/2012 - 11:00 am
Location: Sala de Graus
Title: Inclusion of electron correlation within the Interacting Quantum Atoms energy partition by means of closed shell coupled cluster theory (ABSTRACT)
Sin imagenSpeaker: Gerard Roelfes, Stratingh Institute, University of Groningen (the Netherlands)
Date: 06/07/2012 - 12:00 pm
Location: Sala de Graus
Title: Artificial metalloenzymes for enantioselective catalysis
Sin imagenSpeaker: Alceo Macchioni, Dipartimento di Chimica Università di Perugia (Italy)
Date: 29/06/2012 - 11:00 am
Location: Sala de Graus
Title: Oxidative Splitting of Water Catalyzed by Iridium Complexes
Sin imagenSpeaker: Duncan Mowbray, Centro de Fiśica de Materiales CSIC-UPV/EHU, Donosti-San Sebastián (Spain)
Date: 07/06/2012 - 12:00 pm
Location: Sala de Graus
Title: Catalysis by Gold (ABSTRACT)
Sin imagenSpeaker: Didier Bourissou, UNIVERSITE PAUL SABATIER - TOULOUSE (FRANCE)
Date: 31/05/2012 - 5:15 pm
Location: Sala de Graus
Title: METAL COMPLEXES DERIVING FROM POLYFUNCTIONAL LIGANDS: FROM UNUSUAL COORDINATION MODES TO ORIGINAL REACTIVITY PATTERNS
Sin imagenSpeaker: Ester Barrabés, Informatics and Applied Mathematics Department(UdG)
Date: 04/05/2012 - 12:00 pm
Location: Sala de Graus
Title: Dynamical Systems Tools for the study of hydrogen atom in a circularly polarized microwave (ABSTRACT)
Sin imagenSpeaker: Luz H. Gade, Anorganisch-Chemisches Institut der Universität Heidelberg, (Germany)
Date: 27/04/2012 - 4:00 pm
Location: Sala de Graus
Title: Some Construction Principles in the Development of New Molecular Catalysts (ABSTRACT)
Sin imagenSpeaker: Manuel Lopez, Universidad de Malaga (Spain)
Date: 26/04/2012 - 12:00 pm
Location: Sala de Graus
Title: Oligofenilenos, teofilinas y nanopartículas para la modificación de superficies (ABSTRACT)
Sin imagenSpeaker: Carme Rovira, Parc Científic de Barcelona (Spain)
Date: 20/04/2012 - 12:00 pm
Location: Sala de Graus
Title: The molecular mechanism of catalase by Car-Parrinello QM/MM metadynamics (ABSTRACT)
Sin imagenSpeaker: Alexandra Carvalho, Universidade do Porto (Portugal)
Date: 18/04/2012 - 4:00 pm
Location: Sala de Graus
Title: From MD studies on large biomolecules to DFT calculations on small models (ABSTRACT)
Sin imagenSpeaker: Gwilherm Evano, Laboratoire de Chimie Organique - Université Libre de Bruxelles (Belgium)
Date: 12/04/2012 - 4:00 pm
Location: Aula Magna. Facultat
Title: From Natural Product Synthesis to Methodology: Short Stories in Copper Catalysis (ABSTRACT)
Sin imagenSpeaker: Abril Carolina Castro, Departamento de Química, Universidad de Guanajuato (México)
Date: 30/03/2012 - 12:00 pm
Location: PCiT Aulari 2
Title: Planar Hypercoordinate Carbon Atoms (ABSTRACT)
Sin imagenSpeaker: Mihai Putz, Department of Chemistry, West University of Timisoara (Romania)
Date: 21/03/2012 - 12:00 pm
Location: Sala de Graus
Title: Reactivity Indices in Density Functional Softness Theory (ABSTRACT)
Sin imagenSpeaker: Ilya D. Gridnev, Tokyo Institute of Technology, Japan
Date: 27/02/2012 - 12:00 pm
Location: Sala de Graus
Title: On the Mechanism of Stereoselection in the Important Enantioselective Reactions: Combined NMR and DFT Studies (ABSTRACT)
Sin imagenSpeaker: Lourdes F. Vega, MATGAS Research Center, Campus UAB, Barcelona, Spain Carburos Metálicos, Air Products Group, Barcel
Date: 22/02/2012 - 12:00 pm
Location: Sala de Graus
Title: CO2 un problema o una oportunitat? (ABSTRACT)
Sin imagenSpeaker: Josep Lluís De la Rosa, EASY Innovation Center, UdG
Date: 27/01/2012 - 12:00 pm
Location: PCiT Aulari 2
Title: Citation Auctions as a New Method for Boosting Science (ABSTRACT)
Sin imagenSpeaker: István Mayer, Chemical Research Center, Hungarian Academy of Sciences (Hungary)
Date: 19/10/2011 - 3:00 pm
Location: Sala de Graus
Title: Molecular energy decompositions (ABSTRACT)
Sin imagenSpeaker: Kimihiko Hirao, RIKEN, Advanced Institute for Computational Science (Kobe, Japan)
Date: 13/10/2011 - 12:00 pm
Location: Sala de reunions C1
Title: Recent Progress of LC-DFT. Do Kohn-Sham orbitals and orbital energies have physical meaning?
Sin imagenSpeaker: Albert Poater, Institut Català de Recerca de l'Aigua (Spain)
Date: 06/09/2011 - 11:00 am
Location: PCiT Aulari 2
Title: A computational perspective of olefins metathesis catalyzed by N-heterocyclic carbene ruthenium (pre)catalysts (ABSTRACT)
Sin imagenSpeaker: Sergei Tretiak, Theoretical Divison, Los Alamos National Laboratory, USA
Date: 28/07/2011 - 12:30 pm
Location: PCiT Aulari 2
Title: Modeling of photoinduced relaxation pathways in conjugated polymers and carbon nanotubes (ABSTRACT)
Sin imagenSpeaker: Georgii I. Nikonov, Brock University, Canadà
Date: 08/07/2011 - 12:15 pm
Location: Sala de Graus
Title: Chemoselective Catalytic Reduction of Nitriles, Pyridines, and Acyl Chlorides
Sin imagenSpeaker: Célia Fonseca Guerra, Department of Theoretical Chemistry, Vrije Universiteit (Netherlands)
Date: 03/05/2011 - 11:00 am
Location: PCiT Aulari 2
Title: Covalency in Hydrogen Bonds Causes Cooperativity in Guanine Quartets (ABSTRACT)
Sin imagenSpeaker: Todd J. Martínez, Department of Chemistry, Stanford University (USA)
Date: 28/04/2011 - 11:00 am
Location: Aula PB33 - Ciències
Title: Controlling Chemistry with Light and Force (ABSTRACT)
Sin imagenSpeaker: Deyana Tchitchekova, Department of Chemistry, University of Massachusetts (USA)
Date: 05/04/2011 - 11:00 am
Location: PCiT Aulari 2
Title: Multi-electron molecular systems in intense short laser fields (ABSTRACT)
Sin imagenSpeaker: Michael Robb, Chemistry Dept. Imperial College London (United Kingdom)
Date: 29/03/2011 - 12:00 pm
Location: Sala de Graus
Title: Mechanisms of Photochemistry and Photobiological reactivity: Studies using Quantum Chemistry and Quantum Dynamics (ABSTRACT)
Sin imagenSpeaker: Stefano Caprasecca, University of Pisa (Italy)
Date: 15/03/2011 - 11:00 am
Location: PCiT Aulari 2
Title: Low energy electron collisions with small molecular clusters: a Multiple Scattering approach (ABSTRACT)
Sin imagenSpeaker: Adrian Roitberg, University of Florida. Gainesville, FL (USA)
Date: 01/03/2011 - 11:00 am
Location: Sala de Graus
Title: Protein Simulations at constant pH. Sometimes a pKa is not a pKa (ABSTRACT)
Sin imagenSpeaker: Noémi Barros, University of Perpignan Via Domitia (France)
Date: 10/02/2011 - 12:00 pm
Location: Sala de Graus
Title: Mutiscale study of the magnetization dynamics in magnetic nanostructures: surface and interaction effects (ABSTRACT)
Sin imagenSpeaker: Paul Geerlings, Vrije Universiteit Brussel (Belgium)
Date: 03/02/2011 - 5:30 pm
Location: Sala de Graus
Title: Conceptual DFT: the linear response function and third order derivatives (ABSTRACT)
Sin imagenSpeaker: Pablo D. Dans, Institut Pasteur de Montevideo (Uruguay)
Date: 22/10/2010 - 12:00 pm
Location: PCiT Aulari 2
Title: Hybrid All-Atom/Coarse-Grain Models for DNA Simulations in Implicit and Explicit Solvents (ABSTRACT)
Sin imagenSpeaker: Alisa Krishtal, Universiteit Antwerpen (Belgium)
Date: 21/09/2010 - 12:00 pm
Location: PCiT Aulari 2
Title: The role of anisotropy in the evaluation of dispersion energy (ABSTRACT)
Sin imagenSpeaker: Brian Kelly, UKOLN, University of Bath (UK)
Date: 03/09/2010 - 12:30 pm
Location: Sala Ernest Lluch de
Title: What Can We Learn From Amplified Events? (ABSTRACT)
Sin imagenSpeaker: Artem Masunov, University of Central Florida (U.S.A.)
Date: 20/07/2010 - 11:30 am
Location: Sala de Graus
Title: Theoretical principles and computational design of two-photon absorbing photochromic chromophores (ABSTRACT)
Sin imagenSpeaker: Durba Sengupta, Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen (Netherlands)
Date: 21/06/2010 - 12:00 pm
Location: Sala de Graus
Title: What Happens When a Bee Stings? Using Molecular Dynamics Simulations to Study the Mechanism of Action (ABSTRACT)
Sin imagenSpeaker: María Fernanda González, InnoQuant (Spain)
Date: 11/05/2010 - 1:00 pm
Location: Sala de Graus
Title: Social Network Analysis (ABSTRACT)
Sin imagenSpeaker: Narcis Fernandez-Fuentes, Leeds Institute of Molecular Medicine, University of Leeds (UK)
Date: 13/04/2010 - 11:00 am
Location: Sala de Graus
Title: Structural bioinformatics: Getting the most out of your protein structure (ABSTRACT)
Sin imagenSpeaker: Rachel Crespo, Universidad de la Habana (Cuba)
Date: 23/03/2010 - 12:00 pm
Location: PCiT Aulari 1
Title: Intermolecular complexes between nitric oxide (NO) and closed shell molecules: A theoretical study (ABSTRACT)
Sin imagenSpeaker: Javier García, Departament de Física, Universitat de Girona
Date: 23/02/2010 - 12:30 pm
Location: Sala de Graus
Title: Introducció a la computació quàntica (ABSTRACT)
Sin imagen -
Speaker: Sílvia Osuna, IQC
Date: 16/12/2009 - 4:00 pm
Location: PCiT Aulari 2
Title: On the mechanism of action of fullerene derivatives for superoxide dismutation
Sin imagenSpeaker: Marcel Swart, IQC
Date: 18/11/2009 - 4:00 pm
Location:
Title: Explanation of a new density functional (SSB-D)
Sin imagenSpeaker: Leonardo Pardo, Universitat Autònoma de Barcelona
Date: 09/11/2009 - 12:00 pm
Location:
Title: Descifrando los mecanismos de activación de receptores acoplados a proteinas G
Sin imagenSpeaker: Ferran Feixas, IQC
Date: 04/11/2009 - 4:00 pm
Location:
Title: Theoretical evaluation of electron delocalization in organometallic compounds: from agostic bond to aromaticity
Sin imagenSpeaker: Ilya Yadunov,
Date: 09/10/2009 - 12:30 pm
Location:
Title: Hydrogenation of acrolein on silver catalysts: DFT study of reaction mechanism
Sin imagenSpeaker: Martín Félix, IQC
Date: 30/09/2009 - 4:00 pm
Location:
Title: DFT estimations of hole transfer parameters in DNA pi-stacks
Sin imagenSpeaker: Georgii Nikonov,
Date: 13/07/2009 - 9:30 am
Location:
Title: Marriage between basic and applied chemistry: the story of an agostic silyl amido complex of molybdenum
Sin imagenSpeaker: Jordi Poater, IQC
Date: 29/04/2009 - 9:30 am
Location:
Title: DNA replication mechanism: effects of solvation, pi-stacking, and hydrogen bonding on the selectivity
Sin imagenSpeaker: Luis Serrano-Andrés, Universitat de València
Date: 02/04/2009 - 12:00 pm
Location:
Title: Molecular Basis of Photobiology in the Light of Quantum Chemistry: From DNA Photochemistry to Phototherapy with Psoralens
Sin imagenSpeaker: Anna Dachs, IQC
Date: 18/03/2009 - 9:30 am
Location:
Title: Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-,20-, and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies
Sin imagenSpeaker: Matthias Bickelhaupt,
Date: 27/02/2009 - 12:00 pm
Location:
Title: Hypervalent versus Nonhypervalent Carbon. Disk-between-Balls Model
Sin imagenSpeaker: Andrey Belyaev,
Date: 15/01/2009 - 10:30 am
Location:
Title: Nonadiabatic effects within the standard adiabatic Born-Oppenheimer approach
Sin imagenSpeaker: Sergei Vyboishchikov, IQC
Date: 07/01/2009 - 10:30 am
Location:
Title: Sigma-pi separation of diatomic interaction energies
Sin imagenSpeaker: Carles Curutchet, University of Toronto (Canada)
Date: 19/12/2008 - 12:00 pm
Location: PB6
Title: How solvent controls electronic energy transfer and light harvesting
Sin imagenSpeaker: Annapaola Migani,
Date: 03/12/2008 - 10:30 am
Location: PCiT
Title: Low-energy localized states of ceria nanoparticles computed using DFT+U method and interatomic potentials
Sin imagenSpeaker: Joan Bertran,
Date: 18/11/2008 - 4:00 pm
Location: Sala de Graus
Title: Disseny per ordinador de catalitzadors biol?gics
Sin imagenSpeaker: David Reha,
Date: 12/11/2008 - 10:30 am
Location:
Title: Multi-scale dynamic model of charge transport through DNA structures
Sin imagenSpeaker: Raúl Cruz, Universitat de Girona
Date: 05/11/2008 - 10:30 am
Location: PCiT Aulari 2
Title: Smectic ordering of homogeneous semiflexible polymers and rod–coil diblock copolymers
Sin imagenSpeaker: Eduard Matito,
Date: 04/11/2008 - 10:30 am
Location: PCiT Aulari 2
Title: Vibrational auto-adjusting perturbation theory
Sin imagen