Speaker: Prof. Michael Mastalerz (Ruprecht-Karls-Universität Heidelberg)

Date: 2021-07-12 – 12:00

Location: GoToMeeting

Title: Organic Cages & Capsules – From Giant to Small, From Labile to Stable (abstract)

Speaker: Dr. Matteo Cavalleri (Wiley)

Date: 2021-04-27 – 16:00

Location: GoToMeeting

Title: A peek inside the black box of scientific publishing

Speaker: Dr. Per-Ola Norrby (AstraZeneca R&D Gothenburg)

Date: 2021-04-15 – 10:00

Location: GoToMeeting

Title: From mechanisms to reaction selectivity

Speaker: Prof. Dr. Moniek Tromp (University of Groningen)

Date: 2021-04-07 – 10:00

Location: GoToMeeting

Title: 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 – 10:00

Location: GoToMeeting

Title: 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 – 16:00

Location: GoToMeeting

Title: 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 – 12:00

Location: Sala de graus de la Facultat de Ciències

Title: 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 – 15:30

Location: Sala de Graus, Facultat de Ciències

Title: Mechanistic Studies of Radical Reactions: Improving Efficiency of Chain Processes (abstract)



Dr. Sergio Posada-Pérez
(Institute of Condensed Matter and Nanosciences. Université Catholique de Louvain. Louvain, Belgium)

Date: 2019-12-20  16:00
Location: 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  10:30
Location: Sala de Graus, Facultat de Ciències


Prof. Beatriz Royo
(ITQB Lisboa (Portugal))

Date: 2019-09-26  16:00
Location: 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  17:00
Location: 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  12:00
Location: Sala de graus de la Facultat de Ciències

Selective Reaction Routes in Multicomponent Reactions: A Computational Study

Dr. Álvaro Muñoz
(Universidad Autónoma de Chile (Chile))

Date: 2019-06-28  

The shielding cone. A unifying propery between planar and shperical aromatics

Prof. Moniek Tromp
(University of Groningen – The Netherlands)

Date: 2019-06-27  12:00
Location: Sala LEAR

X-ray Spectroscopy Techniques Probing Active Species in Homogeneous Catalysis

Dr. Isaac Garcia-Bosch
(SMU University – Texas, USA)

Date: 2019-06-26  12:00
Location: 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  15:30
Location: 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  16:00
Location: 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  12:00
Location: 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  12:00
Location: 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  15:30
Location: 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  15:30
Location: 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  12:00
Location: 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  15:30
Location: Sala IQCC, Edifici Monturiol

A Three-state model for Photo-Fries rearrangement (abstract)

Prof. Mats Tilset
(University of Oslo (Norway))

Date: 2018-06-20  12:00
Location: 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  

Design and evolution of new biocatalysts for organic synthesis (abstract)

Prof. Sabine L. Flitsch
(Manchester Institute of Biotechnology (United Kingdom))

Date: 2018-06-12  

Design and implementation of de novo biosynthetic cascades (abstract)

Dr. Jesús Acapulco
(University of Oxford (United Kingdom))

Date: 2018-06-08  12:00
Location: Sala IQCC, Edifici Monturiol

Nucleation and Growth of Boron Nitride Nanotubes (abstract)

Prof. James Mayer
(Yale University (USA))

Date: 2018-05-29  12:00
Location: 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  12:00
Location: aula E10, Facultat de Ciències

A Free Energy Decomposition Analysis (abstract)

Prof. Luis Echegoyen
(University of Texas – El Paso (USA))

Date: 2018-05-09  

From Serendipitous Discoveries to Practical Applications: The Buckyball Story

Prof. Josep M. Poblet
(Universitat Rovira i Virgili (Tarragona, Spain))

Date: 2018-04-27  10:45
Location: 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  16:00
Location: 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  12:00
Location: 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  11:30
Location: 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  16:30
Location: Sala de Graus, Facultat de Ciències

Selectivity Control in C-H Activation

Prof. Célia Fonseca Guerra
(Vrije Universiteit (The Netherlands))

Date: 2018-02-22  

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  12:00
Location: 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  12:30
Location: 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  11:30
Location: 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  16:00
Location: Sala de Graus, Facultat de Ciències

Density functionals from density scaling

Dr. Leonardo Belpassi
(University of Perugia (Italy))

Date: 2017-11-15  16:00
Location: 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  

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  12:00
Location: 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  

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  17:00
Location: 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  12:45
Location: 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  12:30
Location: 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  13:00
Location: 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  11:00
Location: 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  

TD-DFT Study on Light Harvesting Systems: LHC-II case

Dr. David Mendive-Tapia
(Université de Montpellier (France))

Date: 2016-10-28  12:00
Location: 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

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  16:00
Location: 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 Grau, Facultat de Ciències

Link to the article

Dr. David J. Nelson
(University of Strathclyde (Scotland))

Date: 2015-12-09  12:00
Location: 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  10:30
Location: 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  16:00
Location: Sala de Graus

Shedding light on mechanisms in catalysis (abstract)

Dr. Frederic Banse
(Université Paris-Sud (France))

Date: 2015-06-04  15:30
Location: Sala de Graus

Bioinspired activation of small molecules using nonheme iron complexes

Dr. Balazs Pinter
(Vrije Universiteit Brussel (Belgium))

Date: 2015-05-25  12:30
Location: 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  12:00
Location: 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  16:00
Location: 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  11:30
Location: Sala de Graus

Theoretical Aspects of Ring-Chain Equilibria and Implications for Real Dynamic Libraries (abstract)



Mr. Stepan Stepanovic
(University of Belgrade (Serbian))

Date: 2014-12-16  12:00
Location: 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  12:30
Location: 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  16:00
Location: FC C1-E2


Dr. Graham A. Worth
(Birmingham University (UK))

Date: 2014-09-18  16:00
Location: 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  12:00
Location: Sala de Graus

Some applications and developments within the QTAIM and IQA

topological methods (abstract)

Zsuzsanna Benda
(Eötvös University (Hungary))

Date: 2014-07-15  13:00
Location: 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  12:00
Location: 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  12:00
Location: 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  16:00
Location: Sala de Graus

Acidic C-H bond as proton donor in excited-state intramolecular
proton transfer

Dr. Marko Hapke
(Universität Rostock (Germany))

Date: 2014-05-19  16:00
Location: 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  12:00
Location: 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  12:00
Location: Aula E4

Supported Organocatalysts for Enantioselective Reactions in Continuous Flow

Dr. Julia Contreras-Garcia
(CNRS (France))

Date: 2014-04-10  11:00
Location: 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  12:00
Location: 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  12:00
Location: Sala de Graus

Engineered Cytochromes for Solar Fuels (abstract)

Dr. Josep Llaveria
(University of Bristol (United Kingdom))

Date: 2014-02-18  12:00
Location: Aula E6


Prof. Matthias Bickelhaupt
(VU University Amsterdam, Netherlands)

Date: 2014-01-24  12:00
Location: Aula E8

Halogen Bonds and the sigma-Hole Myth (abstract)

Dr. Eugeni Roura
(University of Queensland (Australia))

Date: 2013-12-19  12:00
Location: 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  13:00
Location: 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  12:30
Location: Sala de Graus

A short walk through Supramolecular Chemistry (abstract)

Dr. Sambhu N. Datta
(Indian Institute of Technology (India))

Date: 2013-10-30  12:00
Location: Sala de Graus

Theoretical Investigation of Stilbene as Photochromic Spin Coupler (abstract)

Prof. Paola Belanzoni
(University of Perugia (Italy))

Date: 2013-10-16  16:00
Location: 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  16:00
Location: PB25

Multiscale modeling of membrane proteins

Prof. Sergei Baranovski
(University of Marburg (Germany))

Date: 2013-09-09  12:00
Location: Sala de Graus

Electron Glass

Prof. Dimitri G. Gusev
(Department of Chemistry, Wilfrid Laurier University, Waterloo, Canada)

Date: 2013-06-21  12:00
Location: Sala de Graus

Catalytic Reduction of Esters (abstract)

Dr. Igor Larrosa
(Queen Mary, University of London (United Kingdom))

Date: 2013-05-31  12:00
Location: 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  12:00
Location: 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  12:00
Location: Sala de Graus

Unifying Catalysis Through Synthesis of Hybrid Materials (abstract)

Dr. Balazs Pinter
(Vrije Universiteit Brussel (Belgium))

Date: 2013-03-21  12:00
Location: 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  13:00
Location: 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  12:00
Location: 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  12:30
Location: 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  12:00
Location: Sala de Graus

NOF Theory of the molecular electronic structure (abstract)

Prof. Henrik Ottosson
(Uppsala University, Sweden)

Date: 2013-01-11  12:00
Location: 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  13:00
Location: 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  11:00
Location: 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  11:00
Location: 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  12:00
Location: 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  16:00
Location: 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  11:00
Location: 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  12:00
Location: Sala de Graus

Photophysic and Photochemistry within Dendritic Systems

Prof. Klaus Pörschke
(Max-Planck Institute für Kohlenforschung (Germany))

Date: 2012-07-20  12:00
Location: 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  11:00
Location: 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  12:00
Location: Sala de Graus

Artificial metalloenzymes for enantioselective catalysis

Prof. Dr. Alceo Macchioni
(Dipartimento di Chimica Università di Perugia (Italy))

Date: 2012-06-29  11:00
Location: 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  12:00
Location: Sala de Graus

Catalysis by Gold (abstract)

Prof. Dr. Didier Bourissou

Date: 2012-05-31  17:15
Location: Sala de Graus


Dra Ester Barrabés
(Informatics and Applied
Mathematics Department(UdG))

Date: 2012-05-04  12:00
Location: 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  16:00
Location: 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  12:00
Location: 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  12:00
Location: 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  16:00
Location: 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  16:00
Location: 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  12:00
Location: PCiT Aulari 2

Planar Hypercoordinate Carbon Atoms (abstract)

Prof. Mihai Putz
(Department of Chemistry, West University of Timisoara (Romania))

Date: 2012-03-21  12:00
Location: 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  12:00
Location: 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  12:00
Location: 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  12:00
Location: Sala de Graus

CO2 un problema o una oportunitat? (abstract)

Prof. Josep Lluís De la Rosa
(EASY Innovation Center, UdG)

Date: 2012-01-27  12:00
Location: 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  15:00
Location: Sala de Graus

Molecular energy decompositions (abstract)

Prof. Kimihiko Hirao
(RIKEN, Advanced Institute for Computational Science (Kobe, Japan))

Date: 2011-10-13  12:00
Location: 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  11:00
Location: 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  12:30
Location: 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  12:15
Location: 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  11:00
Location: 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  11:00
Location: Aula PB33 – Ciències

Controlling Chemistry with Light and Force (abstract)

Dra. Deyana Tchitchekova
(Department of Chemistry, University of Massachusetts (USA))

Date: 2011-04-05  11:00
Location: 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  12:00
Location: 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  11:00
Location: 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  11:00
Location: 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  12:00
Location: 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  17:30
Location: 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  12:00
Location: 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  11:00
Location: 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  12:00
Location: 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  12:00
Location: 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  12:30
Location: Sala Ernest Lluch de

What Can We Learn From Amplified Events? (abstract)

Dr. William Tiznado
(Universidad Andrés Bello (Chile))

Date: 2010-07-29  10:30
Location: 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  11:30
Location: 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  12:00
Location: 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  13:00
Location: Sala de Graus

Social Network Analysis (abstract)

Dr. David Lauvergnat
(Laboratoire de Chimie Physique, Université Paris-Sud (France))

Date: 2010-04-28  12:00
Location: 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  11:00
Location: 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  12:00
Location: 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  12:30
Location: Sala de Graus

Introducció a la computació quàntica (abstract)

Older than 2010


Doctoranda Sílvia Osuna

Date: 2009-12-16  16:00
Location: PCiT Aulari 2

On the mechanism of action of fullerene derivatives for superoxide dismutation (abstract)

Prof. Gabriel Merino
(Facultad de Química, Universidad de Guanajuato (Méjico))

Date: 2009-11-26  12:00

Moléculas exóticas de carbono y la Teoría de Bader (abstract)

ICREA Researcher Marcel Swart

Date: 2009-11-18  16:00

Explanation of a new density functional (SSB-D) (abstract)

Prof. Leonardo Pardo
(Universitat Autònoma de Barcelona)

Date: 2009-11-09  12:00

Descifrando los mecanismos de activación de receptores acoplados a proteinas G (abstract)

Doctorand Ferran Feixas

Date: 2009-11-04  16:00

Theoretical evaluation of electron delocalization in organometallic compounds: from agostic bond to aromaticity (abstract)

Ilya Yadunov

Date: 2009-10-09  12:30

Hydrogenation of acrolein on silver catalysts: DFT study of reaction mechanism (abstract)

Mr. Martín Félix

Date: 2009-09-30  16:00

DFT estimations of hole transfer parameters in DNA pi-stacks (abstract)

Georgii Nikonov

Date: 2009-07-13  9:30

Marriage between basic and applied chemistry: the story of an agostic silyl amido complex of molybdenum (abstract)

Dr. Jordi Poater

Date: 2009-04-29  9:30

DNA replication mechanism: effects of solvation, pi-stacking, and hydrogen bonding on the selectivity (abstract)

Prof. Luis Serrano-Andrés
(Universitat de València)

Date: 2009-04-02  12:00

Molecular Basis of Photobiology in the Light of Quantum Chemistry: From DNA Photochemistry to Phototherapy with Psoralens (abstract)

Doctoranda Anna Dachs

Date: 2009-03-18  9:30

Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-,20-, and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies (abstract)

Matthias Bickelhaupt

Date: 2009-02-27  12:00

Hypervalent versus Nonhypervalent Carbon. Disk-between-Balls Model (abstract)

Andrey Belyaev

Date: 2009-01-15  10:30

Nonadiabatic effects within the standard adiabatic Born-Oppenheimer approach (abstract)

Doctorand Evgenii Horbatenko

Date: 2009-01-14  13:00
Location: PCiT Aulari 2


Prof. Sergei Vyboishchikov

Date: 2009-01-07  10:30

Sigma-pi separation of diatomic interaction energies (abstract)

Dr. Carles Curutchet
(University of Toronto (Canada))

Date: 2008-12-19  12:00
Location: PB6

How solvent controls electronic energy transfer and light harvesting (abstract)

Annapaola Migani

Date: 2008-12-03  10:30
Location: PCiT

Low-energy localized states of ceria nanoparticles computed using DFT+U method and interatomic potentials (abstract)

Joan Bertran

Date: 2008-11-18  16:00
Location: Sala de Graus

Disseny per ordinador de catalitzadors biol?gics

David Reha

Date: 2008-11-12  10:30

Multi-scale dynamic model of charge transport through DNA structures (abstract)

Raúl Cruz
(Universitat de Girona)

Date: 2008-11-05  10:30
Location: PCiT Aulari 2

Smectic ordering of homogeneous semi
exible polymers and rod–coil diblock copolymers (abstract)

Eduard Matito

Date: 2008-11-04  10:30
Location: PCiT Aulari 2

Vibrational auto-adjusting perturbation theory (abstract)