Institut de Química Computacional i Catàlisi
- sec.iqcc@udg.edu
- +34 972 41 83 57
Seminars
Upcoming
2020-2024
Speaker: Dr. Heidi Klem (Thermodynamics Research Center, Materials and Measurements Laboratory, National Institute of Standards and Technology (NIST))Date: 2024-06-21 – 11:30Location: Sala E8, Facultat de CiènciesTitle: QMzyme: A Python toolkit to facilitate QM-based biomolecular modeling
Speaker: Prof. Yoshiaki Nakao (University of Kyoto)Date: 2024-06-17 – 12:00Location: Aula E10, Facultat de CiènciesTitle: Synthesis and reactivity of Al–Ni bimetallic complexes
Speaker: Prof. Robert S. Paton (Colorado State University, USA)Date: 2024-06-13 – 11:00Location: Sala de Graus, Facultat de CiènciesTitle: Data-driven predictions of organic reactivity and selectivity (abstract)
Speaker: Dr. Leo Gross (IBM Research Europe, Switzerland)Date: 2024-06-11 – 12:00Location: Aula Magna, Facultat de CiènciesTitle: Generation and Characterization of Cyclocarbons (abstract)
Speaker: Dr. Juan Vicente Alegre-Requena (University of Zaragoza-CSIC, Spain)Date: 2024-02-29 – 12:00Location: Aula Magna, Facultat de CiènciesTitle: Automation of computational chemistry and machine learning workflows (abstract)
Speaker: Dr. Rafael Gramage-Doria (Rennes Institut of Chemical Sciences, University of Rennes, France)Date: 2024-02-29 – 10:30Location: Aula Magna, Facultat de CiènciesTitle: Homogeneous Metal Catalysis: from Sustainable Transformations to Supramolecular Approaches
Speaker: Dr. Julia Contreras (Laboratoire de Chimie Théorique, Sorbonne Université/CNRS, France)Date: 2024-02-19 – 12:00Location: Sala LEAR, Aulari comúTitle: Constructing new models to predict superconductivity (abstract)
Speaker: Dr. Alexandros Zografos (University of Thessaloniki, Greece)Date: 2024-02-09 – 11:30Location: Sala de Graus, Facultat de CiènciesTitle: Simplifying biosynthesis: How to access the natural complexity following easy steps (abstract)
Speaker: Dr. Lluís Artús (Department of Chemistry, KTH Stockholm)Date: 2024-01-10 – 12:00Location: Sala IQCC, Edifici Monturiol, Parc CientíficTitle: Simulation of MOFs with classical MD (abstract)
Speaker: Prof. Kjell Jorner (Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zürich)Date: 2024-01-10 – 12:00Location: Sala IQCC, Edifici Monturiol, Parc CientíficTitle: Semi-empirical π-electron theory – a blast from the past (abstract)
Speaker: Prof. Johannes Klein (University of Groningen – The Netherlands)Date: 2023-10-10 – 10:00Location: Sala de Graus, Facultat de CiènciesTitle: From Closed-Shell Gold Complexes to Radical Reactivity: Breaking X-H Bonds via PCET
Speaker: Prof. Stephen K. Hashmi ()Date: 2023-10-05 – 16:45Location: Sala de Graus, Facultat de CiènciesTitle: Aspects of Gold Catalysis
Speaker: Prof. Enrique Garcia-España (Universidad de Valencia, España)Date: 2023-07-17 – 15:00Location: Sala Actes, Facultat de CiènciesTitle: Supramolecular Medicinal Chemistry of Polyamines
Speaker: Prof. Georgii Nikonov (Department of Chemistry, Brock University, Canada)Date: 2023-07-07 – 15:30Location: Sala de Graus, Facultat de CiènciesTitle: Ge(0) compound with ambiphilic reactivity (abstract)
Speaker: Prof. Doron Pappo (Department of Chemistry, Ben-Gurion University of the Negev, Israel)Date: 2023-06-21 – 15:00Location: Aula PB4, Facultat de CiènciesTitle: Multicopper Clusters Enable Oxidative Phenol Macrocyclization (OxPM) (abstract)
Speaker: Prof. Nelaine Mora-Diez (Department of Chemistry, Thompson Rivers University, Kamloops, Canada)Date: 2023-06-01 – 12:00Location: Aula PB2, Facultat de CiènciesTitle: Computational Studies of Antioxidant Activity (abstract)
Speaker: Prof. Steffer Lindert (Ohio State University (US))Date: 2023-05-17 – 15:00Location: Sala de Graus, Facultat de CiènciesTitle: Computational Protein Structure Prediction from Mass Spectrometry Data (abstract)
Speaker: Dr. Diego Peña (Universidade de Santiago de Compostela, Espanya)Date: 2023-04-27 – 12:00Location: Sala de Graus, Facultat de CiènciesTitle: Combining Organic Chemistry with Surface Science: from Benzyne to Graphene and Single-Molecule Reactions (abstract)
Speaker: Prof. Roberto A. Chica (Department of Chemistry and Biomolecular Sciences, University of Ottawa, Canada))Date: 2023-02-15 – 12:00Location: Sala de Graus, Facultat de CiènciesTitle: Harnessing Conformational Flexibility to Design more Efficient and Selective Enzymes
Speaker: Prof. Sebastian Kozuch (University of the Negev, Israel)Date: 2023-02-13 – 12:00Location: Sala de Graus, Facultat de CiènciesTitle: Some Bonding and Kinetic Aspects of Organocatalysis
Speaker: Prof. Ian A Tonks (Department of Chemistry, University of Minnesota)Date: 2023-02-08 – 12:00Location: Sala LEAR – Aulari ComúTitle: Ti-Catalyzed Oxidative Amination Reactions: A Platform For Reaction Discovery (abstract)
Speaker: MSc. Alessandro Nicola Nardi (Department of Chemistry, Sapienza University of Rome, Rome, Italy)Date: 2023-02-08 – 12:00Location: Sala LEAR – Aulari ComúTitle: Theoretical-computational modelling of the electronic and structural properties of nucleic acids in solution (abstract)
Speaker: Prof. Juan Granja (University of Santiago de Compostela (Spain))Date: 2022-10-27 – 16:00Location: Sala de Graus, Facultat de CiènciesTitle: Supramolecular Chemistry of Cyclic Peptides
Speaker: Msc. Colin Pierce (University of Minnesota (US))Date: 2022-09-21 – 10:00Location: Sala E10, Facultat de CiènciesTitle: Extending the activity of promiscuous enzymes to unnatural reactions
Speaker: Prof. Lawrence Que Jr. (University of Minnesota (US))Date: 2022-09-12 – 10:00Location: Sala de Graus, Facultat de CiènciesTitle: Diiron Diamond Core Complexes and Their Role in Effecting C–H bond cleavage
Speaker: Prof. Lawrence Que Jr. (University of Minnesota (US))Date: 2022-09-09 – 11:30Location: Sala de Graus, Facultat de CiènciesTitle: Nonheme Fe(V)=O Oxidants for Cleaving C–H Bonds
Speaker: Dr. Nebra Noel (Université Paul Sabatier Toulouse III)Date: 2022-07-21 – 16:30Location: Aula E10, Facultat de CiènciesTitle: Unusual RedOx Cycles for Aromatic Trifluoromethylation
Speaker: Dr. Jose Óscar Carlos Jiménez-Halla (University of Guanajuato)Date: 2022-07-15 – 11:00Location: Aula Magna – Facultat de CiènciesTitle: Recent Efforts in Activating C-X Bonds and Small Molecules Using p-block compounds (abstract)
Speaker: Dr. Thomas Boddaert (Université Paris-Saclay)Date: 2022-06-16 – 16:00Location: Sala de Graus, Facultat de CiènciesTitle: Cyclobutane Derivatives: Photochemical Synthesis and Applications (abstract)
Speaker: Prof. Ruben Martín (ICIQ)Date: 2022-05-24 – 12:00Location: Aula Magna – Facultat de CiènciesTitle: –
Speaker: Dr. Héloïse Dossmann (Sorbonne Université)Date: 2022-05-19 – 12:00Location: Aula Magna – Facultat de CiènciesTitle: Experimental evaluation of ligand electronic effects on cyclopentadienyl iron complexes (abstract)
Speaker: Prof. Thibault Cantat (CEA/Université Paris-Saclay)Date: 2022-05-17 – 10:00Location: Aula Magna – Facultat de CiènciesTitle: Formic acid and CO as key ‘power molecules’ in the catalytic conversion of CO2 to chemicals
Speaker: Prof. Emilio Palomares (Institut Català d’Investigació Química (ICIQ), Tarragona )Date: 2022-03-22 – 12:00Location: Aula Magna – Facultat de CiènciesTitle: Going slow to go far: A journey through molecules for solar cells
Speaker: Dr. Cedric Colomban (Institut des Sciences Molécularies de Marseille)Date: 2021-11-04 – 12:00Location: Aula Magna – Facultat de CiènciesTitle: Caged copper and iron complexes for predictable chirality control at the metal core and selective transformations
Speaker: Prof. Michael Mastalerz (Ruprecht-Karls-Universität Heidelberg)Date: 2021-07-12 – 12:00Location: GoToMeetingTitle: Organic Cages & Capsules – From Giant to Small, From Labile to Stable (abstract)
Speaker: Dr. Matteo Cavalleri (Wiley)Date: 2021-04-27 – 16:00Location: GoToMeetingTitle: A peek inside the black box of scientific publishing
Speaker: Dr. Per-Ola Norrby (AstraZeneca R&D Gothenburg)Date: 2021-04-15 – 10:00Location: GoToMeetingTitle: From mechanisms to reaction selectivity
Speaker: Prof. Dr. Moniek Tromp (University of Groningen)Date: 2021-04-07 – 10:00Location: GoToMeetingTitle: X-ray Spectroscopy Techniques Probing Active Species in Homogeneous Catalysis
Speaker: Prof. Dr. Markus Reiher (Dep. of Chemistry and Applied Biosc. (ETH Zürich))Date: 2021-03-23 – 10:00Location: GoToMeetingTitle: Have you ever pulled on a molecule? Chemical Reactivity by Interactive Quantum Mechanics (abstract)
Speaker: Prof. Alan Aspuru-Guzik (University of Toronto)Date: 2020-12-14 – 16:00Location: GoToMeetingTitle: We have no time for science as usual (abstract)
Speaker: Prof. Alexey A. Popov (Leibniz Institute for Solid State and Materials Research (IFW Dresden))Date: 2020-02-24 – 12:00Location: Sala de Graus, Facultat de CiènciesTitle: Internal design of endohedral metallofullerenes toward bulk and surface single molecule magnetism
Speaker: Dr. Sara H. Kyne (School of Chemistry, Monash University (Melbourne, Australia))Date: 2020-01-29 – 15:30Location: Sala de Graus, Facultat de CiènciesTitle: Mechanistic Studies of Radical Reactions: Improving Efficiency of Chain Processes (abstract)
2015-2019
| Title | |
|---|---|
| Dr. Sergio Posada-Pérez (Institute of Condensed Matter and Nanosciences. Université Catholique de Louvain. Louvain, Belgium)Date: 2019-12-20 16:00Location: Aula PB24, Facultat de Ciències |
Computational materials science towards environmentally friendly materials (abstract) |
| Dr. Nico Kress (Manchester Institute of Biotechnology (United Kingdom))Date: 2019-10-10 10:30Location: Sala de Graus, Facultat de Ciències |
MOLECULAR DYNAMICS STUDY ON THE CYTOCHROME P450 MEDIATED C-H HYDROXYLATION OF NON-AROMATIC N-HETEROCYCLES (abstract) |
| Prof. Beatriz Royo (ITQB Lisboa (Portugal))Date: 2019-09-26 16:00Location: Sala de Graus, Facultat de Ciències |
Manganese N-Heterocyclic Carbene Complexes i Catalysis |
| Prof. Olivia Reynaud (Institut Universitaire de France (France))Date: 2019-07-23 17:00Location: Sala PB-24, Facultat de Ciències |
Dioxygen and copper: Insights from a supramolecular perspective |
| Dr. J. Oscar C. Jiménez-Halla (University of Guanajuato (Mexico))Date: 2019-07-04 12:00Location: Sala de Graus, Facultat de Ciències |
Selective Reaction Routes in Multicomponent Reactions: A Computational Study |
| Dr. Álvaro Muñoz (Universidad Autónoma de Chile (Chile))Date: 2019-06-28 Location: |
The shielding cone. A unifying propery between planar and shperical aromatics |
| Prof. Moniek Tromp (University of Groningen – The Netherlands)Date: 2019-06-27 12:00Location: Sala LEAR |
X-ray Spectroscopy Techniques Probing Active Species in Homogeneous Catalysis |
| Dr. Isaac Garcia-Bosch (SMU University – Texas, USA)Date: 2019-06-26 12:00Location: Sala de Graus de la Facultat de Dret |
Cu-romoted oxygenation and oxidation reactions applied to green organic synthesis |
| Massimo Christian D’Alterio (Università degli Studi di Napoli Federico II – Napoli, Italia)Date: 2019-06-05 15:30Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic |
From catalytic cycles to material properties: development of an integrated theoretical and experimental approach |
|
Dr. Nihan Çelebi-Ölçüm (Yeditepe University – Istanbul, Turkey)Date: 2019-05-09 16:00Location: Sala de Graus, Facultat de Ciències |
Towards a unified computational approach for catalyst identification and discovery |
| Dr. Gregorio Guisado-Barrios (Universitat Jaume I, Institute of Advance Materials (INAM) – Castelló, Spain)Date: 2019-03-22 12:00Location: Sala Gavarres, Facultat de Ciències |
1,2,3-Triazolylidene and Imidazolylidene Ligands: Synthesis, Complexation, Reactivity and Applications |
| Prof. Javier Adrio (Universidad Autónoma de Madrid – Spain)Date: 2019-02-07 12:00Location: Aula E10, Facultat de Ciències |
Expanding the Scope of Metal Catalyzed 1,3-dipolar Cycloaddition of Azomethine Ylides |
| Jean-Pierre Oudsen (Van ’t Hoff Institute for Molecular Sciences, University of Amsterdam (UvA)(The Netherlands))Date: 2018-10-25 15:30Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic |
Combining theory and experiment, an X-ray absorption spectroscopy study on iron polymerization catalysts (abstract) |
|
María A. Izquierdo (Zernike Institute for Advanced Materials University of Groningen (The Netherlands))Date: 2018-10-23 15:30Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic |
Non-radiative decay paths in optoelectronic materials: A TDDFT and CASPT2 study (abstract) |
| Prof. Andy Borovik (University of California (USA))Date: 2018-09-17 12:00Location: Aula Magna, Facultat de Ciències |
Molecular Complexity and Inorganic Chemistry: Utilizaing Non-Covalent Interactions to Control Function (abstract) |
| Prof. Josene Toldo (Uppsala University (Sweden))Date: 2018-07-05 15:30Location: Sala IQCC, Edifici Monturiol |
A Three-state model for Photo-Fries rearrangement (abstract) |
| Prof. Mats Tilset (University of Oslo (Norway))Date: 2018-06-20 12:00Location: Aula E8, Facultat de Ciències |
Small-molecule chemistry at Au(III) |
| Prof. Nicholas J. Turner (Manchester Institute of Biotechnology (United Kingdom))Date: 2018-06-12 Location: |
Design and evolution of new biocatalysts for organic synthesis (abstract) |
| Prof. Sabine L. Flitsch (Manchester Institute of Biotechnology (United Kingdom))Date: 2018-06-12 Location: |
Design and implementation of de novo biosynthetic cascades (abstract) |
| Dr. Jesús Acapulco (University of Oxford (United Kingdom))Date: 2018-06-08 12:00Location: Sala IQCC, Edifici Monturiol |
Nucleation and Growth of Boron Nitride Nanotubes (abstract) |
| Prof. James Mayer (Yale University (USA))Date: 2018-05-29 12:00Location: Aula Magna (Facultat de Ciències) |
Adventures in Proton-Coupled Electron Transfer, from molecules to nanocrystals |
| Dr. Matthias Lein (Victoria University of Wellington (New Zealand))Date: 2018-05-10 12:00Location: aula E10, Facultat de Ciències |
A Free Energy Decomposition Analysis (abstract) |
| Prof. Luis Echegoyen (University of Texas – El Paso (USA))Date: 2018-05-09 Location: |
From Serendipitous Discoveries to Practical Applications: The Buckyball Story |
| Prof. Josep M. Poblet (Universitat Rovira i Virgili (Tarragona, Spain))Date: 2018-04-27 10:45Location: Sala de Graus, Facultat de Ciències |
Computational Modelling of Polyoxometalates: From Redox Properties to Photocatalysis |
| Prof. Luis Echegoyen (University of Texas – El Paso (USA))Date: 2018-04-18 16:00Location: Sala de Graus, Facultat de Ciències |
Buckyball Maracas: New Endohedral Fullerene Structures, Reactivity and Supramolecular Interactions |
| Prof. Sergio Castillón (Universitat Rovira i Virgili (Tarragona, Spain))Date: 2018-03-20 12:00Location: Aula E8 |
Métodos de síntesis de vinilaziridinas con y sin metales de transición |
| Prof. Sam P. de Visser (The University of Manchester (United Kingdom))Date: 2018-03-15 11:30Location: Sala de Graus |
Nonheme iron hydroxylases and halogenases: How does the protein influence the product distributions? (abstract) |
| Prof. Lutz Ackermann (Georg-August-Universitaet Goettingen (Germany))Date: 2018-02-22 16:30Location: Sala de Graus, Facultat de Ciències |
Selectivity Control in C-H Activation |
| Prof. Célia Fonseca Guerra (Vrije Universiteit (The Netherlands))Date: 2018-02-22 Location: |
The Role of Alkali Metal Cations in the Stabilization of Guanine Quadruplexes: Why K+ is the best |
| Dra. Alicia Casitas (Institut Català d’Investigació Química (Tarragona, Spain))Date: 2018-02-15 12:00Location: Aula E8, Facultat de Ciències |
Cleavage of stron sigma-bonds mediated by low-valent base metal complexes: from fundamental organometallic studies to photocatalysis |
| Prof. Karol Grela (University of Warsaw (Poland))Date: 2017-12-21 12:30Location: Aula Magna, Facultat de Ciències |
Making olefin metathesis work: current advances and retreats |
| Dr. Arkaitz Correa (Euskal Herriko Unibertsitatea (Basque Country, Spain))Date: 2017-11-20 11:30Location: Sala de Graus, Facultat de Ciències |
Merging Heterocyclic Chemistry & Sustainable C-H Functionalization |
| Prof. David J. Tozer (Durham University (United Kingdom))Date: 2017-11-16 16:00Location: Sala de Graus, Facultat de Ciències |
Density functionals from density scaling |
| Dr. Leonardo Belpassi (University of Perugia (Italy))Date: 2017-11-15 16:00Location: Sala de Graus, Facultat de Ciències |
Bond analysis in a relativistic framework: charge displacement analysis via natural spinors for chemical valence (abstract) |
| Prof. Dr. Petra Imholf (Freie Universität Berlin (Germany))Date: 2017-10-27 Location: |
How networks can help understanding enzymatic function |
| Dr. Jordi Frigola (Institut d’Investigació Biomèdica de Girona Dr. Josep Trueta (Girona, Spain))Date: 2017-03-29 12:00Location: Sala de Graus, Facultat de Ciències |
Replicative helicase, a key player of chromosome replication (abstract) |
| Prof. Sam P. de Visser (University of Manchester (United Kingdom))Date: 2017-03-15 Location: |
Nonheme iron hydroxylases and halogenases: How does the protein influence the product distributions? |
| Prof. Célia Fonseca Guerra (Vrije Universiteit (The Netherlands))Date: 2017-02-22 17:00Location: Sala de Graus, Facultat de Ciències |
The Role of Alkali Metal Cations in the Stabilization of Guanine Quadruplexes: Why K+ is the best (abstract) |
| Dr. Julia Contreras-Garcia (Université Pierre-et-Marie Curie (France))Date: 2017-02-16 12:45Location: Aula E10, Facultat de Ciències |
From quantum topology and bond alternation to topological insulators (abstract) |
| Dr. Sara H. Kyne (University of Lincoln (United Kingdom))Date: 2017-02-07 12:30Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic |
Iron catalyzed atom transfer radical addition reactions (abstract) |
| Dr. Lucia Viglianti (Hong Kong University of Science and Technology (China))Date: 2017-01-17 13:00Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic |
Aggregation-Induced Emission (AIE) phenomenon: organic molecules shine with a new “light” (abstract) |
| Dr. Joaquim Jornet Somoza (Euskal Herriko Unibertsitatea (Basque Country, Spain))Date: 2016-12-20 11:00Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic |
TD-DFT Study on Light Harvesting Systems: LHC-II case (abstract) |
| Dr. Joaquim Jornet Somoza (Euskal Herriko Unibertsitatea (Basque Country, Spain))Date: 2016-12-20 Location: |
TD-DFT Study on Light Harvesting Systems: LHC-II case |
| Dr. David Mendive-Tapia (Université de Montpellier (France))Date: 2016-10-28 12:00Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic |
Towards a systematic convergence of multi-layer (ML) multi-configuration time-dependent hartree nuclear wavefunctions: the ML-spawning algorithm (abstract) |
| Second Supramolecular Symposium (IQCC)Date: 2016-10-21 Location: Aula Magna, Facultat de Ciències |
Link to the article |
| Dr. Giovanni Li Manni (Max Planck Institute for Solid State Research (Germany))Date: 2016-10-04 16:00Location: Sala de Graus |
Stochastic-CASSCF and Multi-Configuration Pair-Density Functional Theory: A new era for strongly correlated molecular systems (abstract) |
| Young researchers symposium between UG and IQCC (IQCC and UG)Date: 2016-04-04 Location: Sala de Graus, Facultat de Ciències |
Link to the article |
| Dr. David J. Nelson (University of Strathclyde (Scotland))Date: 2015-12-09 12:00Location: Sala de Graus |
Structure/Activity Relationships in Catalytic C-H and C-X Functionalisation Reactions (abstract) |
| Prof. Karlin Kenneth D. (Johns Hopkins University (Baltimore, US))Date: 2015-11-24 10:30Location: Aula Magna, Facultat de Ciències |
Formation and reactivity of primary copper(I)-dioxygen adducts |
| Prof. Wesley R Browne (University of Groningen (The Netherlands))Date: 2015-07-28 16:00Location: Sala de Graus |
Shedding light on mechanisms in catalysis (abstract) |
| Dr. Frederic Banse (Université Paris-Sud (France))Date: 2015-06-04 15:30Location: Sala de Graus |
Bioinspired activation of small molecules using nonheme iron complexes |
| Dr. Balazs Pinter (Vrije Universiteit Brussel (Belgium))Date: 2015-05-25 12:30Location: Sala IQCC |
Understanding the thermodynamic driving force for ligand-based redox-activity conceptual rules for designing redox active ligands (abstract) |
| Dr. Josep Cornellà (ICIQ (Tarragona, Spain))Date: 2015-04-24 12:00Location: Aula E8 |
Nickel Catalysts for the Activation of C–O Bonds and CO2: From Mechanistic Studies to Synthetic Applications |
| Dr. Guido Clever (Georg-August-Universität Göttingen (Germany))Date: 2015-04-09 16:00Location: Sala de Graus |
Switchable and Allosteric Guest Binding in Self-Assembled Coordination Cages |
| Prof. Stefano Di Stefano (Università di Roma La Sapienza (Italy))Date: 2015-03-12 11:30Location: Sala de Graus |
Theoretical Aspects of Ring-Chain Equilibria and Implications for Real Dynamic Libraries (abstract) |
2010-2014
| Title | |
|---|---|
| Mr. Stepan Stepanovic (University of Belgrade (Serbian))Date: 2014-12-16 12:00Location: Sala de Graus |
DFTstudy of spin state preferences in substitueted polypyrazolylborato transition metal complexes (abstract) |
| Prof. Massimo Bietti (Universitat Rome tor Vergata (Italy))Date: 2014-09-25 12:30Location: aulari CE Girompren |
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 |
| Dr. Fabrizio Santoro (CNR Pisa (Italy))Date: 2014-09-18 16:00Location: FC C1-E2 |
RECENT PROGRESSES TOWARDS THE TIME-DEPENDENT CALCULATION OF VIBRONIC SPECTRA OF FLEXIBLE AND (OR) NONADIABATIC SYSTEMS (abstract) |
| Dr. Graham A. Worth (Birmingham University (UK))Date: 2014-09-18 16:00Location: FC C1-E2 |
Quantum Dynamics Simulations of Photo-excited Molecules – From Grid-based to Direct Dynamics (abstract) |
| Dr. Tomás Rocha-Rinza (CINESTAV (Spain))Date: 2014-07-15 12:00Location: Sala de Graus |
Some applications and developments within the QTAIM and IQA topological methods (abstract) |
| Zsuzsanna Benda (Eötvös University (Hungary))Date: 2014-07-15 13:00Location: Sala de Graus |
Details of the Excited State Potential Energy Surfaces of Adenine by Coupled-Cluster Techniques (abstract) |
| Prof. Jacek Styszynsky (University of Szczecin (Poland))Date: 2014-07-08 12:00Location: Sala de Graus |
Relativistic effects in molecules: metal carbonyl cations [M(CO)n] x+ (abstract) |
| Dr. Maja Gruden-Pavlovic (University of Belgrade (Serbian))Date: 2014-05-29 12:00Location: Sala de Graus |
Density Functional Theory and Intrinsic Distortion Path in the analysis of the Jahn-Teller effect (abstract) |
| Doctorand Antony Stasyuk (Warsaw University (Poland))Date: 2014-05-26 16:00Location: Sala de Graus |
Acidic C-H bond as proton donor in excited-state intramolecular proton transfer (abstract) |
| Dr. Marko Hapke (Universität Rostock (Germany))Date: 2014-05-19 16:00Location: Sala de Graus |
Synthesis and catalysis of Co(I)-complexes in cycloaddition reactions – Photochemistry and more |
| Dr. Lynn Kamerlin (Uppsala University, Sweden)Date: 2014-05-12 12:00Location: Sala de Graus |
Chemically-Driven Protein Evolution in the Alkaline Phosphatase Superfamily (abstract) |
| Dr. Carles Ayats (Institut Català d’Investigacions Químiques (Spain))Date: 2014-04-25 12:00Location: Aula E4 |
Supported Organocatalysts for Enantioselective Reactions in Continuous Flow |
| Dr. Julia Contreras-Garcia (CNRS (France))Date: 2014-04-10 11:00Location: Sala de Graus |
Understanding the fundamental role of pi/pi, sigma/sigma, and sigma/pi dispersion interactions in shaping carbon-based Materials (abstract) |
| Prof. Dr. Ricardo Mata (Georg-August-Universität Göttingen (Germany))Date: 2014-04-08 12:00Location: Sala de Graus |
A hierarchy of embedding approaches for the study of molecular properties (abstract) |
| Prof. Kara Bren (University of Rochester, USA)Date: 2014-03-20 12:00Location: Sala de Graus |
Engineered Cytochromes for Solar Fuels (abstract) |
| Dr. Josep Llaveria (University of Bristol (United Kingdom))Date: 2014-02-18 12:00Location: Aula E6 |
SYNTHESIS OF NATURAL PRODUCTS BY TRANSITON METAL-CATALYZED REACTIONS |
| Prof. Matthias Bickelhaupt (VU University Amsterdam, Netherlands)Date: 2014-01-24 12:00Location: Aula E8 |
Halogen Bonds and the sigma-Hole Myth (abstract) |
| Dr. Eugeni Roura (University of Queensland (Australia))Date: 2013-12-19 12:00Location: Sala de Graus |
Molecular and computational biochemistry in the hunt for the real cola taste without sugar (abstract) |
| Dr. Robert Zalesny (Wrocław University of Technology (Poland))Date: 2013-12-19 13:00Location: Sala de Graus |
Physical origins of interaction-induced electric dipole properties of molecular complexes (abstract) |
| Dr. Jordi Solà (Institut de Química Avançada de Catalunya (IQAC-CSIC) (Spain))Date: 2013-12-05 12:30Location: Sala de Graus |
A short walk through Supramolecular Chemistry (abstract) |
| Dr. Sambhu N. Datta (Indian Institute of Technology (India))Date: 2013-10-30 12:00Location: Sala de Graus |
Theoretical Investigation of Stilbene as Photochromic Spin Coupler (abstract) |
| Prof. Paola Belanzoni (University of Perugia (Italy))Date: 2013-10-16 16:00Location: Sala de Graus |
Tuning a metal-oxo group for water oxidation (abstract) |
| Prof. Paolo Carloni (German Research School for Simulation Sciences (Germany))Date: 2013-09-13 16:00Location: PB25 |
Multiscale modeling of membrane proteins |
| Prof. Sergei Baranovski (University of Marburg (Germany))Date: 2013-09-09 12:00Location: Sala de Graus |
Electron Glass |
| Prof. Dimitri G. Gusev (Department of Chemistry, Wilfrid Laurier University, Waterloo, Canada)Date: 2013-06-21 12:00Location: Sala de Graus |
Catalytic Reduction of Esters (abstract) |
| Dr. Igor Larrosa (Queen Mary, University of London (United Kingdom))Date: 2013-05-31 12:00Location: Aula Magna |
From C-C to C-H activation: new transformations for organic synthesis |
| Prof. Massimo Bietti (Dipartimento di Scienze e Tecnologie Chimiche of the Università di Roma “Tor Vergata” (Italy))Date: 2013-05-21 12:00Location: Aula Magna |
Reactivity patterns of alkoxyl radical in hydrogen abstraction reactions from aliphatic C-H bonds. The role of structural and medium effects |
| Dr. Driess Matthias (Technische Universität Berlin (Germany))Date: 2013-04-03 12:00Location: Sala de Graus |
Unifying Catalysis Through Synthesis of Hybrid Materials (abstract) |
| Dr. Balazs Pinter (Vrije Universiteit Brussel (Belgium))Date: 2013-03-21 12:00Location: Sala de Graus |
Structural and electronic contributions to redox non- innocent behavior (abstract) |
| Prof. F. Matthias Bickelhaupt (VU University Amsterdam, Netherlands)Date: 2013-01-22 13:00Location: Sala de Graus |
Bite Angles in Catalytic Bond Activation: Steric and Electronic Tuning (abstract) |
| Dr. Jon M. Matxain (Euskal Herriko Unibertsitatea, Donostia (Spain))Date: 2013-01-17 12:00Location: Sala de Graus |
Natural Orbital Functional Theory Applied to Biologically relevant systems: Oxydative Stress in Amino Acid Side Chains (abstract) |
| Dr. Fernando Ruipérez (Euskal Herriko Unibertsitatea, Donostia (Spain))Date: 2013-01-17 12:30Location: Sala de Graus |
Structure and bonding in transition metal containing systems: natural orbital functional and wavefunction-based calculations (abstract) |
| Prof. Mario Piris (Euskal Herriko Unibertsitatea, Donostia (Spain))Date: 2013-01-15 12:00Location: Sala de Graus |
NOF Theory of the molecular electronic structure (abstract) |
| Prof. Henrik Ottosson (Uppsala University, Sweden)Date: 2013-01-11 12:00Location: Sala de Graus |
Excited state aromaticity and antiaromaticity: Opportunities for photophysical and photochemical rationalizations (abstract) |
| Dr. Ryosuke Miyake (Graduate School of Humanities and Sciences, Ochanomizu University (Japan))Date: 2012-12-12 13:00Location: PB24 |
Properties of crystalline nano-cavities of metallo-macrocyle with dipeptide ligand (abstract) |
| Dra. Marta Mas-Torrent (Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) (spain))Date: 2012-11-19 11:00Location: Sala de Graus |
Organic Field Effect Transistors: From the Molecule to the Device |
| Dr. Ivan Castillo Pérez (Instituto de Química, UNAM (Mèxic))Date: 2012-10-23 11:00Location: Sala de Graus |
Complejos de cobre inspirados en enzimas monooxigenasas con donadores bencimidazólicos, y tioéter |
| Dr. Oscar Jimenez-Halla (University of Würzburg (Germany))Date: 2012-10-22 12:00Location: Sala de Graus |
Regioselectivity of Allenyl- and Propargyl- Phosphonate Pd-catalysed Cross-Coupling Reactions. Reaction Mechanisms and Effect of Heteroatom Substitution (abstract) |
| Prof. Larry Que (University of Minnesota(USA))Date: 2012-09-17 16:00Location: Aula E6. Facultat de |
High-Valent Iron: Structures, Spin States, and Reactivity |
| Prof. Dr. Guoqiang Yang (Institute of Chemistry, Chinese Academy of Sciences (China))Date: 2012-07-24 11:00Location: Sala de Graus |
Novel fluorescent probes based on the intramolecular charge transfer compounds and proton transfer compounds |
| Prof. Dr. Yi Li (Technical Institute of Physics and Chemistry, Chinese Academy of Sciences (CHINA))Date: 2012-07-24 12:00Location: Sala de Graus |
Photophysic and Photochemistry within Dendritic Systems |
| Prof. Klaus Pörschke (Max-Planck Institute für Kohlenforschung (Germany))Date: 2012-07-20 12:00Location: Sala de Graus |
Bispidine analogs of cisplatin, carboplatin, and oxaliplatin |
|
Dr. Tomás Rocha Rinza (Institute of Chemistry, National Autonomous University of Mexico(MEXICO))Date: 2012-07-13 11:00Location: Sala de Graus |
Inclusion of electron correlation within the Interacting Quantum Atoms energy partition by means of closed shell coupled cluster theory (abstract) |
| Prof. Dr. Gerard Roelfes (Stratingh Institute, University of Groningen (the Netherlands))Date: 2012-07-06 12:00Location: Sala de Graus |
Artificial metalloenzymes for enantioselective catalysis |
| Prof. Dr. Alceo Macchioni (Dipartimento di Chimica Università di Perugia (Italy))Date: 2012-06-29 11:00Location: Sala de Graus |
Oxidative Splitting of Water Catalyzed by Iridium Complexes (abstract) |
| Dr. Duncan Mowbray (Centro de Fiśica de Materiales CSIC-UPV/EHU, Donosti-San Sebastián (Spain))Date: 2012-06-07 12:00Location: Sala de Graus |
Catalysis by Gold (abstract) |
| Prof. Dr. Didier Bourissou (UNIVERSITE PAUL SABATIER – TOULOUSE (FRANCE))Date: 2012-05-31 17:15Location: Sala de Graus |
METAL COMPLEXES DERIVING FROM POLYFUNCTIONAL LIGANDS: FROM UNUSUAL COORDINATION MODES TO ORIGINAL REACTIVITY PATTERNS |
|
Dra Ester Barrabés (Informatics and Applied Mathematics Department(UdG))Date: 2012-05-04 12:00Location: Sala de Graus |
Dynamical Systems Tools for the study of hydrogen atom in a circularly polarized microwave (abstract) |
| Prof. Dr. Luz H. Gade (Anorganisch-Chemisches Institut der Universität Heidelberg, (Germany))Date: 2012-04-27 16:00Location: Sala de Graus |
Some Construction Principles in the Development of New Molecular Catalysts (abstract) |
| Dr. Manuel Lopez (Universidad de Malaga (Spain))Date: 2012-04-26 12:00Location: Sala de Graus |
Oligofenilenos, teofilinas y nanopartículas para la modificación de superficies (abstract) |
|
Prof. Carme Rovira (Parc Científic de Barcelona (Spain))Date: 2012-04-20 12:00Location: Sala de Graus |
The molecular mechanism of catalase by Car-Parrinello QM/MM metadynamics (abstract) |
| Dra. Alexandra Carvalho (Universidade do Porto (Portugal))Date: 2012-04-18 16:00Location: Sala de Graus |
From MD studies on large biomolecules to DFT calculations on small models (abstract) |
| Prof. Gwilherm Evano (Laboratoire de Chimie Organique – Université Libre de Bruxelles (Belgium))Date: 2012-04-12 16:00Location: Aula Magna. Facultat |
From Natural Product Synthesis to Methodology: Short Stories in Copper Catalysis (abstract) |
| Estudiant de Màster Abril Carolina Castro (Departamento de Química, Universidad de Guanajuato (México))Date: 2012-03-30 12:00Location: PCiT Aulari 2 |
Planar Hypercoordinate Carbon Atoms (abstract) |
| Prof. Mihai Putz (Department of Chemistry, West University of Timisoara (Romania))Date: 2012-03-21 12:00Location: Sala de Graus |
Reactivity Indices in Density Functional Softness Theory (abstract) |
| Dr. David Balcells (Departament de Química, Unitat de Química Física，Universitat Autònoma de Barcelona (Spain))Date: 2012-03-16 12:00Location: Sala de Graus. Facul |
Mechanistic Insight into Metal-Catalyzed C-H Oxidation from a DFT Perspective (abstract) |
| Prof. Ilya D. Gridnev (Tokyo Institute of Technology, Japan)Date: 2012-02-27 12:00Location: Sala de Graus |
On the Mechanism of Stereoselection in the Important Enantioselective Reactions: Combined NMR and DFT Studies (abstract) |
| Dra. Lourdes F. Vega (MATGAS Research Center, Campus UAB, Barcelona, Spain Carburos Metálicos, Air Products Group, Barcel)Date: 2012-02-22 12:00Location: Sala de Graus |
CO2 un problema o una oportunitat? (abstract) |
|
Prof. Josep Lluís De la Rosa (EASY Innovation Center, UdG)Date: 2012-01-27 12:00Location: PCiT Aulari 2 |
Citation Auctions as a New Method for Boosting Science (abstract) |
| Prof. István Mayer (Chemical Research Center, Hungarian Academy of Sciences (Hungary))Date: 2011-10-19 15:00Location: Sala de Graus |
Molecular energy decompositions (abstract) |
|
Prof. Kimihiko Hirao (RIKEN, Advanced Institute for Computational Science (Kobe, Japan))Date: 2011-10-13 12:00Location: Sala de reunions C1 |
Recent Progress of LC-DFT. Do Kohn-Sham orbitals and orbital energies have physical meaning? |
| Dr. Albert Poater (Institut Català de Recerca de l’Aigua (Spain))Date: 2011-09-06 11:00Location: PCiT Aulari 2 |
A computational perspective of olefins metathesis catalyzed by N-heterocyclic carbene ruthenium (pre)catalysts (abstract) |
|
Dr. Sergei Tretiak (Theoretical Divison, Los Alamos National Laboratory, USA)Date: 2011-07-28 12:30Location: PCiT Aulari 2 |
Modeling of photoinduced relaxation pathways in conjugated polymers and carbon nanotubes (abstract) |
|
Prof. Georgii I. Nikonov (Brock University, Canadà)Date: 2011-07-08 12:15Location: Sala de Graus |
Chemoselective Catalytic Reduction of Nitriles, Pyridines, and Acyl Chlorides |
|
Dra. Célia Fonseca Guerra (Department of Theoretical Chemistry, Vrije Universiteit (Netherlands))Date: 2011-05-03 11:00Location: PCiT Aulari 2 |
Covalency in Hydrogen Bonds Causes Cooperativity in Guanine Quartets (abstract) |
|
Prof. Todd J. Martínez (Department of Chemistry, Stanford University (USA))Date: 2011-04-28 11:00Location: Aula PB33 – Ciències |
Controlling Chemistry with Light and Force (abstract) |
| Dra. Deyana Tchitchekova (Department of Chemistry, University of Massachusetts (USA))Date: 2011-04-05 11:00Location: PCiT Aulari 2 |
Multi-electron molecular systems in intense short laser fields (abstract) |
|
Prof. Michael Robb (Chemistry Dept. Imperial College London (United Kingdom))Date: 2011-03-29 12:00Location: Sala de Graus |
Mechanisms of Photochemistry and Photobiological reactivity: Studies using Quantum Chemistry and Quantum Dynamics (abstract) |
| Dr. Stefano Caprasecca (University of Pisa (Italy))Date: 2011-03-15 11:00Location: PCiT Aulari 2 |
Low energy electron collisions with small molecular clusters: a Multiple Scattering approach (abstract) |
|
Prof. Adrian Roitberg (University of Florida. Gainesville, FL (USA))Date: 2011-03-01 11:00Location: Sala de Graus |
Protein Simulations at constant pH. Sometimes a pKa is not a pKa (abstract) |
|
Prof. Noémi Barros (University of Perpignan Via Domitia (France))Date: 2011-02-10 12:00Location: Sala de Graus |
Mutiscale study of the magnetization dynamics in magnetic nanostructures: surface and interaction effects (abstract) |
| Prof. Paul Geerlings (Vrije Universiteit Brussel (Belgium))Date: 2011-02-03 17:30Location: Sala de Graus |
Conceptual DFT: the linear response function and third order derivatives (abstract) |
| Doctorand Miquel Huix (Institut de Chimie Moléculaire de Grenoble, Université Joseph Fourier (France))Date: 2010-12-23 12:00Location: Sala de Graus |
Conical Intersections and Double excitations within Time-Dependent Density-Functional Theory (abstract) |
| Dr. Julien Preat (Facultés Universitaires Notre-Dame de la Paix (Belgium))Date: 2010-12-21 11:00Location: Sala de Graus |
Third Generation Photovoltaic Solar Cells: Prediction and Improvement of Metal-free Organic Dyes Properties (abstract) |
| Dr. Pablo D. Dans (Institut Pasteur de Montevideo (Uruguay))Date: 2010-10-22 12:00Location: PCiT Aulari 2 |
Hybrid All-Atom/Coarse-Grain Models for DNA Simulations in Implicit and Explicit Solvents (abstract) |
| Dra. Alisa Krishtal (Universiteit Antwerpen (Belgium))Date: 2010-09-21 12:00Location: PCiT Aulari 2 |
The role of anisotropy in the evaluation of dispersion energy (abstract) |
| UK Web Focus Brian Kelly (UKOLN, University of Bath (UK))Date: 2010-09-03 12:30Location: Sala Ernest Lluch de |
What Can We Learn From Amplified Events? (abstract) |
| Dr. William Tiznado (Universidad Andrés Bello (Chile))Date: 2010-07-29 10:30Location: PCiT Aulari 2 |
Topological analysis of some electron density derived Functions (abstract) |
| Prof. Artem Masunov (University of Central Florida (U.S.A.))Date: 2010-07-20 11:30Location: Sala de Graus |
Theoretical principles and computational design of two-photon absorbing photochromic chromophores (abstract) |
| Dr. Durba Sengupta (Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen (Netherlands))Date: 2010-06-21 12:00Location: Sala de Graus |
What Happens When a Bee Stings? Using Molecular Dynamics Simulations to Study the Mechanism of Action (abstract) |
|
Directora Ejecutiva María Fernanda González (InnoQuant (Spain))Date: 2010-05-11 13:00Location: Sala de Graus |
Social Network Analysis (abstract) |
| Dr. David Lauvergnat (Laboratoire de Chimie Physique, Université Paris-Sud (France))Date: 2010-04-28 12:00Location: Sala de Graus |
Quantum dynamics of floppy molecular systems with ElVibRot and Tnum (abstract) |
| RCUK Academic Fellow Narcis Fernandez-Fuentes (Leeds Institute of Molecular Medicine, University of Leeds (UK))Date: 2010-04-13 11:00Location: Sala de Graus |
Structural bioinformatics: Getting the most out of your protein structure (abstract) |
| Dr. Rachel Crespo (Universidad de la Habana (Cuba))Date: 2010-03-23 12:00Location: PCiT Aulari 1 |
Intermolecular complexes between nitric oxide (NO) and closed shell molecules: A theoretical study (abstract) |
| Prof. Javier García (Departament de Física, Universitat de Girona)Date: 2010-02-23 12:30Location: Sala de Graus |
Introducció a la computació quàntica (abstract) |
Older than 2010
| Title |
|---|