August 25-30 (2024)
Paris, France |
15th International Conference on Density Functional Theory (DFT2024)
Invited talk: "Benchmarking dioxygen complexes: coupled cluster and density functional theory" |
August 25-29 (2024)
Münster, Germany |
17th European Biologic Inorganic Chemistry conference (EuroBic)
Invited Keynote talk: "Nonheme FeIV=O complexes: New twists to a never ending story" |
July 28-August 3 (2024)
Fort Collins (CO), USA |
45th International Coordination Chemistry Conference (ICCC2024)
Invited talk: “Regioselective reactivity of unsymmetrical copper complexes” |
June 17-19 (2024)
Copenhagen, Denmark |
Contemporary Coordination Chemistry Copenhagen (C4)
Invited talk: "Nonheme FeIV=O complexes: New twists to a never ending story" |
June 2-6 (2024)
Sète, France |
Chemistry@Sete: Challenges in Computational Homogeneous Catalysis
Invited talk: "Regioselective reactivity of unsymmetrical copper complexes" |
September 3-7 (2023)
Vienna, Austria |
6th EuChemS Inorganic Chemistry Conference (EICC6)
Invited talk: "Computational Tools For Designing New Catalysts: Opportunities And Challenges", a.k.a. "A new twist to an old story" |
August 29-September 1 (2023)
Warsaw, Poland |
6th Quantum Bio-Inorganic Chemistry meeting (QBIC-VI)
Invited talk: "Pushing the Limits of Quantum Mechanics in Predicting Bio·Inorganic Reactivity" |
August 21-25 (2023)
Lausanne, Switzerland |
CECAM Flagship Workshop "Accelerating Improvements in Density Functional Theory"
Contributed talk: "A flexible form of the Perdew-Burke-Ernzerhof functional" |
July 6-7 (2023)
Minnesota (MN), USA |
LQ Fest: 40 Years of Fun with Iron Chemistry
Invited talk: "Bridging the Gap between Theory and Experiment in Bioinorganic Chemistry" |
March 5-10 (2023)
Galveston (TX), USA |
Inorganic Reaction Mechanisms Gordon Research Conference (IRM-2023)
Poster: "C-S Couplings Catalyzed by Ni(II) Complexes of the Type [(NHC)Ni(Cp)(Br)]" |
February 12-17 (2023)
Lucca, Italy |
Chemical Reactions at Surfaces Gordon Research Conference (CRS-2023)
Poster: "A combined experimental and theoretical view of the synthesis of nanomaterials" |
January 30-31 (2023)
Barcelona, Spain |
1st Reunió de Química Teòrica i Computacional of the Catalan Chemical Society
Contributed talk: "Crossing the bridge from homogeneous catalysis to solid state physics" |
January 22-27 (2023)
Ventura (CA), USA |
Metals in Biology Gordon Research Conference (MiB-2023)
Poster: "Effect of ligand modification on the reactivity of non-heme iron(IV)-oxo complexes" |
October 25-27 (2022)
Barcelona, Spain |
Annual AGM of YAE and Academia Europaea (Building Bridges)
|
August 28-September 2 (2022)
Rimini, Italy |
44th International Conference on Coordination Chemistry (ICCC2020)
Invited talk: "Effect of ligand modification on the reactivity of non-heme FeIV-oxo complexes" |
June 27-30 (2022)
Granada, Spain |
|
June 21-24 (2022)
Vigo, Spain |
|
June 1-3 (2022)
Girona, Spain |
|
May 31 (2022)
Girona, Spain |
Young Researchers Symposium, preceding the 14th Girona Seminar on Biocatalysis
|
October 20-22 (2021)
Barcelona, Spain |
Annual AGM of YAE and Academia Europaea (Building Bridges)
|
Reykjavik, Iceland |
Invited talk: "Cancelled due to COVID" |
January 19-24 (2020)
Ventura (CA), USA |
Metals in Biology Gordon Research Conference (MiB-2020)
Invited Late Breaking talk: "The missing link: Theory to match chemdraw with spectroscopy" |
December 9-12 (2019)
Helsinki, Finland |
35th Winter School in Theoretical Chemistry 2019: Inorganic Chemistry, Helsinki (FI)
Invited lectures: "Spin-state consistent density functionals", "Oxidation states", "Chemical bonding analysis" |
September 1-5 (2019)
Perugia, Italy |
12th European Conference on Computational Theoretical Chemistry (EUCO-CTC 2019)
Contributed talk: "Linking Spectroscopy to Chemical Structures of Short-Lived Species" |
August 11-16 (2019)
Interlaken, Switzerland |
19th International Conference on
Biological Inorganic Chemistry (ICBIC-19)
Invited talk: "Linking Spectroscopy to Chemical Structures of Short-Lived Species" |
July 8-10 (2019)
Marseille, France |
5th Quantum Bio·Inorganic Chemistry meeting
Poster: "Linking spectroscopy to chemical structures of short-lived species" |
May 21-25 (2019)
Parry Sound, Canada |
7th Georgian Bay International Conference on Biological Inorganic Chemistry (CanBic-7)
Invited talk: "Bond orders in transition-metal chemistry" |
March 18-22 (2019)
Lausanne, Switzerland |
CECAM Workshop "Improving the theory in DFT"
Contributed talk: "Spin-states vs. barriers in short-lived transition-metal species" |
September 3-6 (2018)
Bath, UK |
Quantum Bio-Inorganic Chemistry meeting (QBIC-IV)
Invited talk: "Reactive high-valent transition-metal complexes" |
August 26-30 (2018)
Liverpool, UK |
7th EuCheMS Chemistry Congress
Contributed talk: "Characterization and prediction of short-lived transition-metal species" |
July 17-19 (2018)
Toledo, Spain |
11th Congress on Electronic Structure Principles and Applications (ESPA'2018)
Invited talk: "Characterization and prediction of short-lived transition-metal species" |
July 9-14 (2018)
Toulouse, France |
EuroScience Open Forum (ESOF) (participation) |
July 2-5 (2018)
Munich, Germany |
International Conference on Porphyrins and Phthalocyanines (ICCP-10) "High-Valent Metal-Oxo and Their Precursor Macrocyclic Complexes: Structure and Reactivity" Symposium Invited talk: "Characterization and prediction of short-lived transition-metal species" |
June 18-23 (2018)
Menton, France |
16th International Congress of Quantum Chemistry (ICQC)
Invited talk: "Decomposing oxidation catalysis" |
April 9-11 (2018)
Berlin, Germany |
Final Workshop of ECOSTBio COST Action CM1305
|
April 4-6 (2018)
Girona, Spain |
Girona Seminar: "Predictive Catalysis, Transition-Metal Reactivity by Design" (Organizer) |
January (2018)
Padova, Italia |
Frontiers in Chemistry seminar
Invited talk: "Characterization of reactive high-valent transition-metal complexes" |
December 14-15 (2017)
Dublin, Ireland |
Seventh Workshop of ECOSTBio COST Action CM1305
|
November 27-28 (2017)
Stockholm, Sweden |
"Missions of Universities over Time: Global Actors, National Champions or Local Power Houses?" conference (Royal Swedish Academy of Letters, History and Antiquities)
Invited talk: "Young Scholars and the Modern University" |
November 10 (2017)
Lyon, France |
DFT-2017: Development and Application of Density Functional Theory. A meeting in honor of Prof. emeritus Henry Chermette
Invited talk: "Density Functional Approximations: Past, Present, Future" |
September 29-30 (2017)
Belgrade, Serbia |
Annual Meeting Serbian Chemical Society, 120th edition
|
September 18 (2017)
Tarragona, ES |
(substitute) Tribunal PhD thesis Rodrigo García-Muelas (ICIQ)
|
September 3-6 (2017)
Budapest, Hungary |
Joint Meeting of Academia Europaea (AE) / All European Academies (ALLEA) / Young Academy of Europe (YAE)
(Co-Organizer as YAE Board)
|
August 27- September 1 (2017)
München, Germany |
WATOC 2017
Invited talk: "Characterization of reactive high-valent transition-metal complexes" |
July 5-6 (2017)
Tarragona, Spain |
XXXIII Annual Meeting of Reference Network on Theoretical and Computational Chemistry (XRQTC) (Session leader) |
June 25-29 (2017)
Sitges, ES |
XXXVI Reunión Bienal of the Real Sociedad Española de Química Organizer Symposium Progress in Theoretical Chemistry: Biomolecules and Materials (together with Gonzalo Jiménez-Osés and Núria López) (Session leader) |
June 22-25 (2017)
Putten, Netherlands |
FemEx 2017: Promoting female excellence in theoretical and computational chemistry
Invited Keynote talk: "Spin state consistent density functionals" |
June 5-9 (2017)
Smolenice Castle, SK |
International Conference on Coordination and Bioinorganic Chemistry
Invited Plenary talk: "The inner side of high-valent metal-oxo reactivity" (Session leader) |
May 22 (2017)
Madrid, ES |
Tribunal PhD thesis Francisco Navas (UAM)
|
May 17-20 (2017)
Stockholm, SE |
Academia Europaea & The Wenner-Gren Foundations International symposium "Crossing over to the future: Interdisciplinarity in research and higher education?" (participation) |
May 8 (2017)
London, UK |
|
April 21 (2017)
Groningen, Netherlands |
Ria Broer symposium (incl. farewell speech)
(participation)
|
April 2-6 (2017)
San Francisco, USA |
253rd ACS Meeting
Poster: "The inner side of high-valent metal-oxo reactivity" |
March 30-31 (2017)
Lisboa, Portugal |
Sixth Workshop of ECOSTBio COST Action CM1305
|
March 10 (2017)
Amsterdam, Netherlands |
Research visit Bickelhaupt Lab
Invited talk: "Transition-metal chemistry: a new spin" |
March 6-8 (2017)
Noordwijkerhout, Netherlands |
The Netherlands Catalysis and Chemistry Conference (N3C)
Invited Keynote talk: "The inner side of high-valent metal-oxo reactivity" |
March 3 (2017)
Groningen, Netherlands |
Tribunal PhD thesis Duenpen Unjaroen
|
March 2 (2017)
Utrecht, Netherlands |
PAC Symposium
Invited Plenary talk: "Transition-metal chemistry: a new spin" |
February 25 (2017)
Girona, Spain |
"Meet the boss" Erasmians European Young Parliament Girona, 2017 Advisor for "External Economic Affairs" workgroup |
February 14 (2017)
Perugia, Italy |
Tribunal PhD theses Carlo Alberto Gaggioli, Chiara Petrucci and Maria Ricci
|
February 14 (2017)
Perugia, Italy |
Research visit Belanzoni Lab
Invited talk: "Transition-metal chemistry: a new spin" |
December 19 (2016)
Univ. Politecnica de Catalunya, Barcelona |
Tribunal PhD thesis Emanuele Monza
|
December 19 (2016)
Barcelona Supercomputing Center, Barcelona |
Life Sciences Seminar
Invited talk: "Accelerated spinning around in (bio)chemistry" |
December 2 (2016)
Groningen, Netherlands |
Tribunal PhD thesis Davide Angelone
|
November 11 (2016)
Univ. Autonoma Barcelona |
Tribunal PhD thesis Francesca Peccati
|
October 31 (2016)
Seoul, Korea |
Visit to Center for Biomimetic Systems (Prof. Wonwoo Nam)
Invited talk: "Spinning around in transition-metal chemistry" |
October 26-28 (2016)
Kyoto, Japan |
Japan-France-Spain symposium on theoretical and computational chemistry for complex systems
Invited talk: "Spinning around in transition-metal chemistry" |
September 19-20 (2016)
Oxford, UK |
Annual meeting of the Young Academy of Europe
|
September 8-9 (2016)
Krakow, Poland |
Fifth Workshop of ECOSTBio COST Action CM1305
|
September 4-8 (2016)
Krakow, Poland |
VII Current Trends in Theoretical Chemistry conference
Invited Plenary talk: "Spinning around in transition-metal chemistry" (Session leader) |
July 9-16 (2016)
Groningen, Netherlands |
Summerschool of ECOSTBio COST Action CM1305: "Theory and practice in Spectroscopy and Electrochemistry" (Co-organizer) |
July 3-8 (2016)
Brest, France |
42nd International Conference on Coordination Chemistry Poster: "The role of spin states in the catalytic mechanism of intra- and extradiol cleavage of catechols" |
June 26-July 1 (2016)
Uppsala, Sweden |
8th Molecular Quantum Mechanics conference Poster: "The role of spin states in the catalytic mechanism of intra- and extradiol cleavage of catechols" |
June 23-25 (2016)
Uppsala, Sweden |
Empirical Valence Bond workshop: Advancing the Frontiers of (Bio)Chemistry with Valence Bond Approaches
Contributed talk: "The role of spin states in the catalytic mechanism of intra- and extradiol cleavage of catechols" (Session leader) |
June 22 (2016)
Stockholm, Sweden |
Visit to KTH Royal Institute of Technology, Theor. Chem. (Ahlquist)
Invited talk: "Spinning around in transition-metal chemistry" |
June 10-11 (2016)
Kragujevac, Serbia |
Annual meeting of the Serbian Chemical Society
Invited Plenary talk: "Spinning around in transition-metal chemistry" |
April 17-20 (2016)
Girona, Spain |
Girona Seminar: "Predictive Catalysis, Transition-Metal Reactivity by Design"
(Organizer) |
April 13-15 (2016)
Prague, Czech Republic |
Fourth Workshop of ECOSTBio COST Action CM1305
|
March 13-17 (2016)
San Diego, USA |
251st National Meeting of the American Chemical Society
Contributed talk: "Exchange Interactions in Transition-Metal Reactivity: The Catalase Activity of Mn-Salen Complexes" Contributed talk: "Effect of Lewis Acids on Transition Metal Complexes" |
December 13-22 (2015)
Honolulu, Hawaii |
Pacifichem: International Chemical Congress of Pacific Basin Societies 2015
Contributed talk: "Effect of Lewis acids on oxidation states of transition-metals" Poster: "Catalase activity of MnIII complexes" |
December 8-11 (2015)
Uppsala/Stockholm, Sweden |
|
November 19 (2015)
Girona, Spain |
First Science Slam of the Institut de Química Computacional i Catàlisi
|
November 18 (2015)
Salt, Spain |
Visit to INS Salvador Espriu (high-school, Salt), La ciencia en primera persona program,
Seminar (outreach): "I'm a Chemist....." |
October 28-29 (2015)
Barcelona, Spain |
Video-interview project of the Young Academy of Europe,
filiming in National Library of Catalunya,
Capella Santa Agata,
Institut d'Estudis Catalans
|
October 16 (2015)
Leiden, Netherlands |
Afscheidscollege Prof. Gerard W. Canters: "Chemie, het einde"
|
September 25 (2015)
Amsterdam, Netherlands |
Evert Jan Baerends symposium at ACMM
|
September 16-18 (2015)
Groningen, Netherlands |
ADF/DFT at Intensive Course for European Master in Theoretical Chemistry and Computational Modelling
|
September 7 (2015)
Darmstadt, Germany |
Annual meeting of the Young Academy of Europe
|
August 31-Sept 4 (2015)
Debrecen, Hungary |
16th International Conference on Density Functional Theory
Contributed talk: "Exchange interactions in transition-metal reactivity" |
August 24-25 (2015)
Belgrade, Serbia |
Third Workshop of ECOSTBio COST Action CM1305
|
July 4-11 (2015)
Groningen, Netherlands |
Summerschool of ECOSTBio COST Action CM1305: "Spectroscopy of Spin in Catalysis, Bioinorganic and Materials Chemistry: spinning a web of theory and practice" (Co-organizer) |
June 29-July 1 (2015)
Paris, France |
CECAM Workshop: Modeling activity vs. selectivity in metalloproteins
Invited talk: "Spin and oxidation states in enzymatic catalysis and biomimetic complexes" |
June 25-26 (2015)
Girona, Spain |
XXXI Annual Meeting of Reference Network on Theoretical and Computational Chemistry (XRQTC)
(Co-organizer) |
May 12 (2015)
Amsterdam, Netherlands |
Visit to Bickelhaupt Lab at VU University Amsterdam
Invited talk: "Catalase activity of MnIII complexes" |
May 11 (2015)
Groningen, Netherlands |
Tribunal PhD thesis Thom Pijper
|
May 11 (2015)
Groningen, Netherlands |
Visit to Browne Lab at University of Groningen
Invited talk: "Catalase activity of MnIII complexes" |
April 28-29 (2015)
Brussels, Belgium |
Workshop "Vision on Open Science in 2030", European Commission (participant) |
April 16-17 (2015)
Lisboa, Portugal |
Final Meeting of COST Action CM1003
Invited talk: "Spin states of (Lewis-acid capped) high-valent transition-metal complexes: A challenge" |
February 23 (2015)
Delft, The Netherlands: |
Visit to Dept. Chemical Engineering (TU Delft)
Invited talk: "Molecular modeling of biological and chemical processes" |
January 12-13 (2015)
Marseille, France |
Second Workshop of ECOSTBio COST Action CM1305
|
September 28-October 1 (2014)
Anglet, France |
Annual meeting of the French BioInorganic Chemistry group (FrenchBIC)
Contributed talk: "Catalase activity of MnIII complexes" |
September 22-23 (2014)
Girona, Spain |
First Workshop of ECOSTBio COST Action CM1305 (Organizer) |
August 24-28 (2014)
Zurich, Switzerland |
12th EuroBic conference
Contributed talk: "Cobalt-coordination and oxidation state in a heterobimetallic complex" |
July 12-17 (2014)
Copenhagen, Denmark |
|
June 30-July 3 (2014)
Girona, Spain |
XI Girona Seminar
(Session leader) Invited talk: "Spin states in metal, carbon-metal and metal-sulfur clusters" |
June 26-27 (2014)
Barcelona, Spain |
XXX Annual Meeting of the
Network for Theoretical and Computational Chemistry (XRQTC)
|
June 3 (2014)
Brussels, Belgium |
e-COST Training for ECOSTBio COST Action CM1305
|
May 26 (2014)
Girona, Spain |
Visit by Dr. Maja Gruden-Pavlovic (Univ. Belgrade) to Girona. Seminar by her: "Density Functional Theory and Intrinsic Distortion Path in the analysis of the Jahn-Teller effect" |
May 14-16 (2014)
Keflavik, Iceland |
|
May 12 (2014)
Girona, Spain |
Visit by Dr. Fernanda Duarte (Univ. Uppsala) to Girona. Seminar by her: "Chemically-Driven Protein Evolution in the Alkaline Phosphatase Superfamily" |
April 28 (2014)
Brussels, Belgium |
First MC-meeting ECOSTBio COST Action CM1305
|
April 4 (2014)
Brussels, Belgium |
Preparatory workshop for COST Action Chairs, in preparation for ECOSTBio COST Action CM1305
|
March 20 (2014)
Girona, Spain |
Visit by Prof. Kara Bren (Univ. Rochester) to Girona. Seminar by her: "Engineered Cytochromes for Solar Fuels" |
February 24 (2014)
Groningen, The Netherlands: |
Visit to Theoretische Chemie group, RuG
Invited talk: "Spin states of transition-metal complexes: A challenge" |
February 18-20 (2014)
Amsterdam, The Netherlands: |
ADF Developer Workshop, SCM
Invited talk: "A bit of many things" |
February 4 (2014)
Bilbao, Spain |
2nd Society Meeting of GEQB (RSEQ)
Contributed talk: "Characterization of redox-active copper proteins" |
January 15, January 29 (2014)
Girona, Spain |
(Univ. Girona, Fac. Ciències), Els matins de la Química 2014 (XII edition) Seminar (outreach): "I'm a Chemist....." [impressions (in Catalan)] [video] |
January 7-9 (2014)
Manchester, UK |
Multiscale Modelling of Condensed Phase and Biological Systems conference
Poster: "Electronic structure, spin-states and molecular dynamics simulations of complex II of the electron transport chain" (Session leader) |
November 20 (2013)
Figueres/Castelló d'Empúries, Spain |
Visit to INS (high-school, Girona), Dia de la Ciència a les Escoles 2013 program Seminar (outreach): "I'm a Chemist....." |
November 7-8 (2013)
Uppsala, Sweden: |
Research visit Kamerlin Lab
Invited talk: "Spin states of transition-metal complexes: A challenge" |
October 29-30 (2013)
Modena, Italy: |
First International Workshop on Protein Electron Transfer
Contributed talk: "Characterization of redox-active copper proteins" |
October 23 (2013)
Dublin, Ireland: |
Research visit University College Dublin
Invited talk: "Spin states of transition-metal complexes: A challenge" |
September 9-13 (2013)
Durham, UK |
15th International Conference on Density Functional Theory
Contributed talk: "Spin states of transition-metal complexes: A challenge" |
August 19-23 (2013)
Leiden, Netherlands: |
Seminar at DFT-based Multilayer Methods for Nanoscale Systems
Invited talk: "Multi-level QM/MM and QM/QM methods" |
July 22-26 (2013)
Grenoble, France |
16th International Conference on BioInorganic Chemistry (ICBIC16)
Contributed talk: "A change in oxidation state of iron: scandium is not innocent" |
July 12 (2013)
ICIQ, Tarragona, Spain: |
Tribunal PhD thesis Giovanni Salassa
|
May 21-26 (2013)
Parry Sound, Ontario, Canada: |
4th Georgian Bay International Conference on Biological Inorganic Chemistry
(Session leader) Invited talk: "New advances in spin-states in biochemistry and inorganic chemistry" |
April 9-16 (2013)
Belgrade, Serbia |
Research visit Gruden Lab,
Chemistry Dept.
Invited talk: "A new family of hybrid functionals" |
March 12 (2013)
Berlin, Germany: |
Festsymposium Angewandte
Chemie at Freie Universität Berlin
|
March 8 (2013)
Berlin, Germany: |
Kaupp Lab at TU Berlin
Invited talk: "Spin states of (bio)inorganic systems: successes and pitfalls" |
November 21 (2012)
Vilablareix, Spain |
Visit to INS Vilablareix (high-school, Girona), La ciencia en primera persona program,
Seminar (outreach): "I'm a Chemist....." Plus interview by high-school students |
October 19 (2012)
Tarragona, Spain: |
Research visit ICIQ
Invited talk: "Chemical reactivity of Endohedral Fullerenes" |
October 17 (2012)
Barcelona, Spain: |
Research visit IQTCUB
Invited talk: "Chemical reactivity of Endohedral Fullerenes" |
September 18-21 (2012)
Zaragoza, Spain: |
CECAM Workshop: "Spin states in biochemistry and inorganic chemistry"
Organizer [web cecam] |
August 31-September 1 (2012)
Groningen, The Netherlands: |
Participation in
Symposium in honour of Ria Broer "Quantum Chemistry in the Solid State: Magnetic Coupling and Excited States" |
July 2-5 (2012)
Girona, Spain: |
X Girona Seminar
(Session leader) |
June 21-23 (2012)
Los Angeles, USA: |
Quantum Mechanics and Molecular Dynamics of Chemical and Biological Reactivity
Invited talk: "Chemical reactivity of Endohedral Fullerenes" |
June 19 (2012)
Los Angeles, USA: |
Research visit Houk Lab, UCLA
Invited talk: "Recent advances with SSB-D functionals" |
June 11-12 (2012)
Barcelona, Spain |
(Session leader) |
May 22-29 (2012)
Belgrade, Serbia |
Research visit Gruden Lab,
Chemistry Dept., University of Belgrade Invited talk: "Modeling of biological and chemical processes" |
May 18 (2012)
Girona, Spain: |
Seminar at Institut de Química Computacional
"Chemical bonding in supermolecular flowers"
|
May 10 (2012)
Girona, Spain: |
December 5-9 (2011)
Riviera Maya, Mexico: |
XXXVII Congreso de Químicos Teóricos
de Expresión Latina
Invited talk: "Chemical bonding in supermolecular flowers" |
December 3-4 (2011)
Riviera Maya, Mexico: |
ADF Workshop at QUITEL
Invited talk: workshop material |
November-December (2011)
Universidad de Guanajuato, Mexico: |
Research visit to Merino Lab (EU-FP7-IRSES project)
|
August 7-13 (2011)
Vancouver, Canada: |
ICBIC 15
Poster: "Density functional study on UV-Vis spectra of copper-protein active sites: the effect of mutations" |
July 25-28 (2011)
Valencia, Spain: |
XXXIII Reunión Bienal de RSEQ
Invited talk: "Fullerene reactivity: what can be learned from computational studies" |
July 17-22 (2011)
Santiago de Compostela, Spain: |
WATOC"2011
Poster: "An improved density functional for biological applications (SSB-D)" |
June 21-22 (2011)
Tarragona, Spain: |
XXVII Reunió Anual de la XRQTC
Invited talk: "Recent advances with the SSB-D functional" |
June 15 (2011)
Amsterdam, The Netherlands: |
Tribunal PhD thesis Willem-Jan van Zeist
|
June 7 (2011)
Girona, Spain: |
Seminar at Institut de Química Computacional
"Efficient transition state searches"
|
May 27 (2011)
Tarragona, Spain: |
Tribunal PhD thesis Ramón Valencia
|
May 3 (2011)
Girona, Spain: |
Visit by Dr. Célia Fonseca Guerra (VU Univ. Amsterdam) to Girona. Seminar given by her: "Covalency in Hydrogen Bonds Causes Cooperativity in Guanine Quartets" |
March 13-16 (2011)
Tromsø, Norway: |
Research visit Ghosh Lab
Invited talk: "Improved density functional for biological applications (SSB-D)" |
February 24 (2011)
Groningen, The Netherlands: |
Visit to Theoretische Chemie group, RuG
Invited talk: "Improved density functional for biological applications (SSB-D)" |
February 4 (2011)
Girona, Spain: |
October 18-20 (2010)
Girona, Spain: |
Girona Workshop on Theoretical Chemistry 2010
Invited talk: "Improved density functional for biological applications (SSB-D)" |
September 22-24 (2010)
Z-Cam, Zaragoza, Spain: |
Workshop on
"Databases in Quantum Chemistry: Validation of methods and software, and repositories of reference computational results"
|
July 5-8 (2010)
Girona, Spain: |
IX Girona seminar on
Electron Density, Density Matrices, and Density Functional Theory
Invited talk: "(revised) SSB-D: A new functional for biological applications" Dedicated to 70th birthday of Prof. Ramon Carbó-Dorca |
May 27-28 (2010)
Zaragoza, Spain: |
|
May 14 (2010)
Barcelona, Spain: |
LifeSciences Seminar
at BSC Life Sciences
Invited talk: "(revised) SSB-D: A new functional for biological applications" |
March 26 (2010)
Universitat de Girona: |
PhD defense S. Osuna Oliveras "Theoretical studies of the exohedral reactivity of fullerene compounds" directors: M. Solà, M. Swart (grade: excel· lent cum laude) |
September 29 - October 3 (2009)
Rhodos, Greece: |
ICCMSE"09 conference
Invited talk: "The chemical reactivity of Ng2@C60 species (Ng=He, Ne, Ar, Kr and Xe)" Invited talk: "A new DFT functional based on spin-states and SN2 barriers" Invited talk: "Accurate description of spin states and its implications for catalysis" |
September 23 (2009)
Santander, Spain |
2nd User Meeting of la
Red Española de Supercomputación (RES)
Invited talk: "The antioxidant effects of C60 derivatives. A DFT study of the reaction mechanism" |
September 9 (2009)
Girona, Spain: |
Member of Tribunal for defense of Master thesis of
Eugeni Horbatenko, Luz Mercado, Eloy Ramos
|
September 1 (2009)
Girona, Spain: |
ICREA Research Professor, permanent position
|
August 31 - September 4 (2009)
Lyon, France: |
DFT2009 conference
Contributed talk: "A new DFT functional based on spin-states and SN2 barriers" |
July 30 (2009)
Universitat de Girona: |
PhD defense M. Güell Serra "Theoretical studies of systems of biochemical interest containing Fe and Cu transition metals" directors: M. Solà, J.M. Luis, M. Swart (grade: excel· lent cum laude) |
June 16 - July 15 (2009)
University Groningen, The Netherlands: |
Visit to profs. R. Broer, P.Th. van Duijnen with
HPC-Europa project
|
June 12 (2009)
Universitat Autònoma, Barcelona: |
Member of PhD Tribunal at PhD ceremony of Carles Acosta
|
June 7-12 (2009)
Smolenice, Slovakia: |
XXII. International conference on
coordination and bioinorganic chemistry
Cancelled due to ankle injury |
April 30 (2009)
Girona, Spain: |
"Primera jornada de la recerca dels departaments de Física i Química de la UdG": "Molecular Modeling and quantum Mechanical Methodology (M4)" |
February 25 (2009)
Girona, Spain: |
Seminar at Institut de Química Computacional
"NMR chemical shifts in nucleic acids"
|
December 9 (2008)
VU Amsterdam, The Netherlands: |
Member of PhD Tribunal of M. van Bochove
|
September 2-6 (2008)
Wroclaw, Poland: |
9th European
Biological Inorganic Chemistry (EuroBic) conference Invited Keynote talk: "Accurate spin-state energies for first-row transition metal complexes" |
July 7-10 (2008)
Girona, Spain: |
VIIth Girona seminar
Contributed talk: "Accurate spin-state energies" |
June 27 (2008)
Rochester (NY), USA: |
Research visit to Bren Lab
Invited talk: "Accurate spin-state energies" |
June 11 (2008)
Girona, Spain: |
Seminar at Institut de Química Computacional
"Metals, solvent, proteins: influence of the chemical environment on reactivity and molecular properties"
|
March 31-April 2 (2008)
Cardiff, Wales: |
MGMS Spring Meeting on Bioinorganic Chemistry
(Session leader) Contributed talk: "Accurate spin-state energies" |
February 25-26 (2008)
Barcelona, Spain: |
Organizer ADF workshop Seminar: "Overview of ADF program package" |
January 9-12 (2008)
Barcelona, Spain: |
August 26-30 (2007)
Amsterdam, The Netherlands: |
DFT2007 Poster: "Metal-ligand bonding in metallocenes: differentiation between spin state, electrostatic and covalent bonding" |
July 4-5 (2007)
Tarragona, Spain: |
Participation in
23rd Reunió de la Xarxa de Química Teòrica de Catalunya
|
December 20 (2006)
Amsterdam, The Netherlands: |
Theoretische Chemie, VU Amsterdam Invited talk: "Improved geometry optimization techniques for the study of metal-ligand bonding in metallocenes" |
October 26 (2006)
Girona, Spain: |
Seminar at Institut de Química Computacional
"Improved geometry optimization techniques for the study of metal-ligand bonding in metallocenes"
|
September 28-29 (2006)
Barcelona, Spain: |
ETTMC: a meeting point "Metal-ligand bonding in metallocenes: differentiation between spin state, electrostatic and covalent bonding" |
July 18-21 (2006)
Santiago de Compostela, Spain: |
ESPA2006 "Computational study on the structure of DNA" |
July 10-13 (2006)
Girona, Catalunya (Spain): |
VII Girona Seminar on the Nature of the Chemical Bond Contributed talk: "Computational study on the structure of DNA" |
July 3-7 (2006)
Leiden, The Netherlands: |
Progress in ab initio modeling of biomolecules: methods and applications workshop Invited talk: "Computational study on the structure of DNA" |
May 1 (2006)
Girona, Catalunya (Spain): |
Transfer as ICREA researcher
to the Institut de Química Computacional,
Universitat de Girona See also: news item. |
January 30-31 (2006)
Lunteren, The Netherlands: |
NWO/CW Congress of Theory and Spectroscopy
Poster: "Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects, and DFT Validation" |
January 18 (2006)
Leiden, The Netherlands: |
Member of PhD Tribunal of M. van den Bosch
|
October 21-25 (2005)
Loutraki, Greece: |
|
September 22-23 (2005)
Stuttgart, Germany: |
Transnational Access Meeting
for HPC-Europa projects Contributed talk: "Energy landscapes of bimolecular nucleophilic substitution (SN2) reactions: Contributed talk: A comparison of density functional theory and coupled cluster methods" |
September 2 (2005)
Philadelphia, USA: |
University of Philadelphia Invited talk: "Applications of ADF: NMR of DNA, accuracy of geometries, polarizabilities, solvent effects" |
August 28-September 1 (2005)
Washington DC, USA |
COMP/INOR division at 230th ACS meeting
Contributed talk: "Energy landscapes of bimolecular nucleophilic substitution (SN2) reactions: A comparison of density functional theory and coupled cluster methods" Contributed talk: "Relaxed spin states of iron complexes: The case for OPBE" ADF workshop at 230th ACS meeting Invited talk: "Applications of ADF: NMR of DNA, accuracy of geometries, polarizabilities, solvent effects" |
May 11 (2005)
Leiden, The Netherlands: |
Theoretische Chemie Universiteit Leiden Invited talk: "NMR and H-bonding of DNA vs. RNA and Spin ground states of iron complexes" |
February 7-8 (2005)
Lunteren, The Netherlands: |
NWO/CW Congress of Theory and Spectroscopy
Poster: "Hydrogen Bonds of RNA Are Stronger than Those of DNA, But NMR Monitors Only Presence of Methyl Substituent in Uracil/Thymine" |
January 3-30 (2005)
Girona, Catalunya (Spain): |
HPC-Europa project at Institut de Qu
ímica Computacional, Universitat de Girona. "Bimolecular nucleophilic substitution (SN2): from methyl-halides to DNA replication" |
October 31 (2004)
Amsterdam, The Netherlands: |
HRSMC symposium "Hydrogen Bonds of RNA Are Stronger than Those of DNA, But NMR Monitors Only Presence of Methyl Substituent in Uracil/Thymine" |
September 30 (2004)
Girona, Catalunya (Spain): |
Institut de Química Computacional Invited talk: "Spin ground states of iron complexes and Invited talk: Does NMR probe the hydrogen bond strength of DNA/RNA ?" |
September 8 (2004)
Amsterdam, The Netherlands: |
Theoretische Chemie VU "Spin ground states of iron complexes and Does NMR probe the hydrogen bond strength of DNA/RNA ?" |
April 13 (2004)
Amsterdam, The Netherlands: |
Organische Chemie VU "A QM/MM study on the catalytic cycle of cytochrome P450: The importance of selecting an appropriate Density Functional Theory functional" |
April 2 (2004)
La Jolla, USA: |
|
March 28-April 1 (2004)
Anaheim, USA: |
INOR division at 227th ACS Meeting Contributed talk: "A QM/MM study on the catalytic cycle of cytochrome P450: Contributed talk: The importance of selecting an appropriate Density Functional Theory functional" |
February 9-10 (2004)
Lecce, Italy: |
SAMBA Workshop on self assembly of proteins on metal surfaces Invited talk: "Modelling active sites: Density Functional Theory applied to metalloproteins" |
January 26-27 (2004)
Lunteren, The Netherlands: |
NWO/CW Congress of Theory and Spectroscopy "Spin states of iron complexes" |
December 8-9 (2003)
Lunteren, The Netherlands: |
NWO Congress for Biochemistry "Spin states of iron complexes" |
May 24-30 (2003)
Tokyo-Yokohama-Sendai, Japan: |
Lecture series on ADF
Invited talk: "The art of QM/MM. Implementation and applications" |
April 18-May 11 (2003)
Girona, Catalunya (Spain): |
Visit to Institut de Química Computacional, Universitat de Girona. "The art of QM/MM. Implementation and applications" |
March 23-30 (2003)
New Orleans, USA: |
INOR division at 225th ACS Meeting Contributed talk: "A QM/MM study of cytochrome P450: Contributed talk: The influence of the enzyme environment on specific steps in the catalytic cycle" |
March 21 (2003)
Auburn, USA: |
Visit to McKee Lab at University of Auburn. Invited talk: "A QM/MM study on the catalytic cycle of cytochrome P450" |
January 31-February 1 (2003)
Lunteren, The Netherlands: |
NWO/CW Congress of Theory and Spectroscopy "A QM/MM Study of the Catalytic Cycle of cytochrome P450: The influence of the enzyme environment on substrate binding" |
December 9-10 (2002)
Lunteren, The Netherlands: |
NWO Congress for Biochemistry "A QM/MM Study of the Catalytic Cycle of cytochrome P450: The influence of the enzyme environment on substrate binding" |
September 10 (2002)
Groningen, The Netherlands: |
|
May 17 (2002)
Groningen, The Netherlands: |
Theoretische Chemie, Rijksuniversiteit Groningen "Reaction mechanisms" |
January 28-29 (2002)
Lunteren, The Netherlands: |
NWO/CW Congress of Theory and Spectroscopy "Density Functional Theory and Molecular Dynamics Results for Copper Proteins" |
December 3 (2001)
Amsterdam, The Netherlands: |
Theoretical Chemistry, VU Amsterdam Invited talk: "Protein active site geometries obtained by a QM/MM approach. DFT applied to azurin" |
November 28-30 (2001)
Leiden, The Netherlands: |
Theoretical Workshop on "Modelling, Quantum Chemistry, Molecular Dynamics, and Spectroscopy of
Blue Copper Proteins and their Protein Matrices" Invited talk: "Protein active site geometries obtained by a QM/MM approach. DFT applied to azurin" |
September 10-14 (2001)
El Escorial, Spain: |
DFT2001, 9th International Conference on the Applications of the Density Functional
Theory in Chemistry and Physics "Density Functional Theory and Molecular Dynamics results for Copper Proteins" |
August 26-31 (2001)
Florence, Italy: |
ICBIC-10, International Conference of BioInorganic Chemistry "Density Functional Theory and Molecular Dynamics results for Copper Proteins" |
May 28-31 (2001)
Oulu, Finland: |
QM/MM workshop Invited talk: "Improving the description of active sites of proteins" |
May 11 (2001)
Groningen, The Netherlands: |
Theoretische Chemie, RuG "Density Functional Theory results for copper proteins" |
January 29-30 (2001)
Lunteren, The Netherlands: |
NWO/CW Congress of Theory and Spectroscopy "Modelling of copper proteins. Density Functional Theory and Molecular Dynamics results for wildtype (and mutated) azurin" |
December 11-12 (2000)
Lunteren, The Netherlands: |
NWO/CW congress for Biochemistry "Force Field parameters from Density Functional Theory: application to modelling of redox potential in azurin" |
November 27-December 1 (2000)
Han-sur-Lesse, Belgium: |
AIO-summerschool Theoretical Chemistry and Spectroscopy
|
October (2000)
Vlaardingen, The Netherlands: |
NWO / Unilever meeting Contributed talk: "Force field parameters from Density Functional Theory: application to modelling of redox potential in Azurin" |
May 13-18 (2000)
Les Houches, France: |
Euresco conference "Molecules of Biological Interest in the Gas Phase" "Force field parameters from Density Functional Theory. Application to modelling of redox potential in azurin" |
April 5-8 (2000)
York, UK: |
MGMS conference "Modelling Biomolecular Mechanism: From States to Processes at the Atomic Level" "Force field parameters from Density Functional Theory. Application to modelling of redox potential in azurin" |
January 31-February 1 (2000)
Lunteren, The Netherlands: |
NWO/CW Congress of Theory and Spectroscopy "Force field parameters for the modelling of redox reactions in proteins" |
November 29-December 3 (1999)
Han-sur-Lesse, Belgium: |
AIO-summerschool Theoretical Chemistry and Spectroscopy
Tutors : W.J. Briels (TU Twente), "Inleiding in de relativiteitstheorie" G.C. Groenenboom (KU Nijmegen), "Angular momentum theory and applications" M.H.M. Janssen (VU Amsterdam), "Vector correlations in chemical reaction dynamics" L. Visscher (VU Amsterdam), "Relativistische Quantumchemie" P.E.S. Wormer (KU Nijmegen), "Introduction to the electronic correlation problem" |
August 14-28 (1999)
Tjornarp, Sweden: |
European Summerschool in Quantum Chemistry (ESQC-99):
Tutors : Reinhart Ahlrichs (Universitat Karlsruhe, Germany), Trygve Helgaker (University of Oslo, Norway), Nicholas Handy (University of Cambridge, UK), Per-Ake Malmquist (Lund University, Sweden), Jeppe Olsen (Lund University, Sweden), Bjorn Roos (Lund University, Sweden), Per Siegbahn (Stockholm University, Sweden), Peter Taylor (San Diego Supercomputer Center, USA), Ulf Wahlgren (Stockholm University, Sweden) Subjects : - Basis sets, integrals and SCF methods - Energy derivatives and geometry optimization - Density Functionsl Theory - Mathematical tools in quantum chemistry - Second quantization - The Multi-Configuration approach - Quantum chemistry at work - Coupled cluster theory - Accurate calculations and calibration - Relativistic effects and Effective Core Potentials |
June 6-8 (1999)
Vlieland, The Netherlands: |
Bi-annual meeting of Materials Science Centre "Constructing a proper force field for the modelling of redox potentials of proteins" |
April 14-16 (1999)
Southampton, UK: |
MGMS congress "MM/QM Methods and Applications. The first QM/MM Meeting in the UK" "Modelling of metal based redox reactions in proteins" |
February 8-9 (1999)
Lunteren, The Netherlands: |
NWO/CW Congress of Theory and Spectroscopy "Modelling of metal based redox reactions in proteins" |
November 30-December 4 (1998)
Han-sur-Lesse, Belgium: |
AIO Summerschool Theoretical Chemistry and Spectroscopy: Tutors : W.J. Briels (TU Twente), "Statistical Mechanics and Time Correlation functions" F.B. van Duijneveldt (RU Utrecht), "Symmetry breaking" K. Duppen (RU Groningen), "Non-linear optical spectroscopy" M.A. van der Hoef (TU Twente), "Classical and ab initio Molecular Dynamics" J.G. Snijders (RU Groningen), "Optical response functions" M. Wilson (Univ. of Oxford), "Applications of Car-Parrinello method" |
June 21-July 3 (1998)
Ry (Aarhus), Denmark: |
Fifth Sostrup Summer School: Tutors : Trygve Helgaker, University of Oslo, Norway Paul Jorgensen, Aarhus University, Denmark |
February 5-6 (1998)
Lunteren, The Netherlands: |
NWO/CW Congress of Theory and Spectroscopy "Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and the Direct Reaction Field approach" |
January 29 and February 19 (1998)
Utrecht, The Netherlands: |
National course Parallellization (NCF) MPI, PVM, etc. |
January 19-20 (1998)
Amsterdam, The Netherlands: |
Workshop on Recent Developments in N-Body Simulations
|
January 14-15 (1998)
Groningen, The Netherlands: |
"Crash course in electrostatics", by prof. H.J.C. Berendsen
|
December 15-19 (1997)
Han-sur-Lesse, Belgium: |
AIO-Summerschool Theoretical Chemistry and Spectroscopy: E.J. Baerends (VU Amsterdam), "Density Functional Theory" W.J. Briels (TU Twente), "Linear Response Theory and Onsager's Regression Hypothesis" A.W. Kleyn (AMOLF Amsterdam), "Dynamics to Surfaces with Molecular Beams" G.J. Kroes (RU Leiden), "Wave package methods" E.J. Meijer (VU Amsterdam), "Principles of Car Parrinello Molecular Dynamics" |
November 21-23 (1997)
Groningen, The Netherlands: |
Symposium in honour of 60th birthday of Paul Bagus "Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and the Direct Reaction Field approach" |