Activities Marcel Swart
2019
19th International Conference on Biological Inorganic Chemistry (ICBIC-19)
Seminar (invited speaker):
"tba"
May 21-25 (2019) Parry Sound, Canada
>7th Georgian Bay International Conference on Biological Inorganic Chemistry (CanBic-7)
Seminar (invited speaker):
"tba"
2018
Quantum Bio-Inorganic Chemistry meeting (QBIC-IV)
Seminar (invited speaker):
"Reactive high-valent transition-metal complexes"
August 26-30 (2018) Liverpool, UK
7th EuCheMS Chemistry Congress
Seminar (contributed speaker):
"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)
Seminar (invited speaker):
"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
Seminar (invited speaker):
"Characterization and prediction of short-lived transition-metal species"
June 18-23 (2018) Menton, France
16th International Congress of Quantum Chemistry (ICQC)
Seminar (invited speaker):
"Decomposing oxidation catalysis"
May 25 (2018) University of Belgrade:
PhD defense Stepan Stepanovic
"Density functional approximations for spin state energetics in transition-metal complexes"
directors: M. Gruden, M. Swart
(Univ. Belgrade)
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
Seminar (invited speaker):
"Characterization of reactive high-valent transition-metal complexes"
2017
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)
Seminar (invited speaker):
"Young Scholars and the Modern University"
November 17 (2017) Universitat de Girona:
PhD defense A.C. Castro Aguilera
"Computational Study of Nuclear Magnetic Resonance Shielding Constants"
director: M. Swart
(Sala de Graus, Fac. Lletres, Campus Barri Vell)
November 10 (2017) Lyon, France
DFT-2017: Development and Application of Density Functional Theory. A meeting in honor of Prof. emeritus Henry Chermette
Seminar (invited speaker):
"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
Seminar (invited speaker):
"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 Chairman)
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 Chairman)
June 22-25 (2017) Putten, NL
FemEx 2017: Promoting female excellence in theoretical and computational chemistry
Seminar (keynote speaker):
"Spin state consistent density functionals"
June 5-9 (2017) Smolenice Castle, SK
International Conference on Coordination and Bioinorganic Chemistry
(Session Chairman)
Seminar (contributed plenary):
"The inner side of high-valent metal-oxo reactivity"
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
Brexit debate at the Royal Institute
(participation)
April 21 (2017) Groningen, Netherlands
Ria Broer symposium (incl. farewell speech) (participation)
April 2-6 (2017) San Francisco, USA
253rd ACS Meeting
Poster (INOR, Larry Que symposium):
"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, NL:
Research visit Bickelhaupt Lab
Seminar (invited speaker):
"Transition-metal chemistry: a new spin"
March 6-8 (2017) Noordwijkerhout, NL
The Netherlands Catalysis and Chemistry Conference (N3C)
Seminar (keynote speaker):
"The inner side of high-valent metal-oxo reactivity"
March 3 (2017) Groningen, NL:
Tribunal PhD thesis Duenpen Unjaroen
March 2 (2017) Utrecht, NL
PAC Symposium
Seminar (plenary speaker):
"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
Seminar (invited speaker):
"Transition-metal chemistry: a new spin"
2016
Tribunal PhD thesis Emanuele Monza
December 19 (2016) Barcelona Supercomputing Center, Barcelona
Life Sciences Seminar (invited speaker):
"Accelerated spinning around in (bio)chemistry"
December 2 (2016) Groningen, NL:
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)
Seminar (invited speaker):
"Spinning around in transition-metal chemistry"
October 26-28 (2016) Kyoto, Japan
Japan-France-Spain symposium on theoretical and computational chemistry for complex systems
Seminar (invited speaker):
"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
(Session Chairman)
Seminar (plenary speaker):
"Spinning around in transition-metal chemistry"
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
(Session Chairman)
Seminar (contributed):
"The role of spin states in the catalytic mechanism of intra- and extradiol cleavage of catechols"
June 22 (2016) Stockholm, Sweden
Visit to KTH Royal Institute of Technology, Theor. Chem. (Ahlquist)
Seminar (invited speaker):
"Spinning around in transition-metal chemistry"
June 10-11 (2016) Kragujevac, Serbia
Annual meeting of the Serbian Chemical Society
Seminar (plenary speaker):
"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
Seminar CATL (contributed):
"Exchange Interactions in Transition-Metal Reactivity: The Catalase Activity of Mn-Salen Complexes"
Seminar INOR (contributed):
"Effect of Lewis Acids on Transition Metal Complexes"
2015
Pacifichem: International Chemical Congress of Pacific Basin Societies 2015
Seminar (contributed):
"Effect of Lewis acids on oxidation states of transition-metals"
Poster:
"Catalase activity of MnIII complexes"
December 8-11 (2015) Uppsala/Stockholm, Sweden
Research visit Kamerlin Lab
Video-interview project of the Young Academy of Europe
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
Seminar (contributed):
"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
Seminar (invited speaker):
"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, NL:
Visit to Bickelhaupt Lab at VU University Amsterdam:
Seminar (invited speaker):
"Catalase activity of MnIII complexes"
May 11 (2015) Groningen, NL:
Tribunal PhD thesis Thom Pijper
May 11 (2015) Groningen, NL:
Visit to Browne Lab at University of Groningen:
Seminar (invited speaker):
"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
Seminar (invited speaker):
"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):
Seminar (invited speaker):
"Molecular modeling of biological and chemical processes"
January 12-13 (2015) Marseille, France
Second Workshop of ECOSTBio COST Action CM1305
2014
Annual meeting of the French BioInorganic Chemistry group (FrenchBIC)
Seminar (contributed):
"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
Seminar (contributed):
"Cobalt-coordination and oxidation state in a heterobimetallic complex"
July 12-17 (2014) Copenhagen, Denmark
Alzheimer's Association International Conference
June 30-July 3 (2014) Girona, Spain
XI Girona Seminar
(Session Chairman)
Seminar (invited speaker):
"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
Annual Progress Conference of COST Actions, presenting the ECOSTBio COST Action CM1305
[slideshare]
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:
Seminar (invited speaker):
"Spin states of transition-metal complexes: A challenge"
February 18-20 (2014) Amsterdam, The Netherlands:
ADF Developer Workshop, SCM:
Seminar (invited speaker):
"A bit of many things"
February 4 (2014) Bilbao, Spain
2nd Society Meeting of GEQB (RSEQ)
Seminar (contributed):
"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
(Session Chairman)
Poster:
"Electronic structure, spin-states and molecular dynamics simulations of complex II of the electron transport chain"
2013
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
Seminar (invited speaker):
"Spin states of transition-metal complexes: A challenge"
October 29-30 (2013) Modena, Italy:
First International Workshop on Protein Electron Transfer
Seminar (contributed):
"Characterization of redox-active copper proteins"
October 23 (2013) Dublin, Ireland:
Research visit University College Dublin
Seminar (invited speaker, Autumn Seminars):
"Spin states of transition-metal complexes: A challenge"
September 9-13 (2013) Durham, UK
15th International Conference on Density Functional Theory
Seminar (contributed):
"Spin states of transition-metal complexes: A challenge"
August 19-23 (2013) Leiden, Netherlands:
Seminar at DFT-based Multilayer Methods for Nanoscale Systems
Seminar (invited speaker):
"Multi-level QM/MM and QM/QM methods"
July 22-26 (2013) Grenoble, France
16th International Conference on BioInorganic Chemistry (ICBIC16)
Seminar (contributed):
"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 Chairman)
Seminar (invited speaker):
"New advances in spin-states in biochemistry and inorganic chemistry"
April 9-16 (2013) Belgrade, Serbia
Research visit Gruden Lab, Chemistry Dept., University of Belgrade
Seminar (invited speaker):
"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
Seminar (invited speaker):
"Spin states of (bio)inorganic systems: successes and pitfalls"
2012
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
Seminar (invited speaker):
"Chemical reactivity of Endohedral Fullerenes"
October 17 (2012) Barcelona, Spain:
Research visit IQTCUB
Seminar (invited speaker):
"Chemical reactivity of Endohedral Fullerenes"
September 18-21 (2012) Zaragoza, Spain:
CECAM Workshop: "Spin states in biochemistry and inorganic chemistry" (organizer)
[web cecam] [web zcam]
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 Chairman)
June 21-23 (2012) Los Angeles, USA:
Quantum Mechanics and Molecular Dynamics of Chemical and Biological Reactivity
Seminar (invited speaker):
"Chemical reactivity of Endohedral Fullerenes"
June 19 (2012) Los Angeles, USA:
Research visit Houk Lab, UCLA
Seminar (invited speaker):
"Recent advances with SSB-D functionals"
June 11-12 (2012) Barcelona, Spain
XXVIII Reunió de la Xarxa de Referència en Química Teòrica i Computacional
(Session Chairman)
May 22-29 (2012) Belgrade, Serbia
Research visit Gruden Lab, Chemistry Dept., University of Belgrade
Seminar (invited speaker):
"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:
TEDxUdG
Seminar (invited speaker):
I'm a Chemist..... [youtube] [slideshare]
2011
XXXVII Congreso de Químicos Teóricos de Expresión Latina
Seminar (invited speaker):
"Chemical bonding in supermolecular flowers"
December 3-4 (2011) Riviera Maya, Mexico:
ADF Workshop at QUITEL
Workshop-leader (invited), see here for the 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 [img]
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
Seminar (invited speaker):
"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
Seminar (invited speaker):
"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:
Seminar (invited speaker):
"Improved density functional for biological applications (SSB-D)"
February 24 (2011) Groningen, The Netherlands:
Visit to Theoretische Chemie group, RuG:
Seminar (invited speaker):
"Improved density functional for biological applications (SSB-D)"
February 4 (2011) Girona, Spain:
Secretary of Tribunal PhD thesis Ferran Feixas
2010
Girona Workshop on Theoretical Chemistry 2010
Seminar (invited speaker):
"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
Dedicated to 70th birthday of Prof. Ramon Carbó-Dorca
Seminar (invited speaker):
"(revised) SSB-D: A new functional for biological applications"
May 27-28 (2010) Zaragoza, Spain:
Workshop and inauguration of the Z-Cam center
May 14 (2010) Barcelona, Spain:
LifeSciences Seminar at BSC Life Sciences
Seminar (invited speaker):
"(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)
2009
ICCMSE"09 conference
Seminars (invited speaker):
"The chemical reactivity of Ng2@C60 species (Ng=He, Ne, Ar, Kr and Xe)"
"A new DFT functional based on spin-states and SN2 barriers"
"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)
Seminar (invited speaker):
"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:
Seminar (contributed):
"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
April 30 (2009) Girona, Spain:
"Primera jornada de la recerca dels departaments de Física i Química de la UdG":
Seminar:
"Molecular Modeling and quantum Mechanical Methodology (M4)"
February 25 (2009) Girona, Spain:
Seminar at Institut de Química Computacional:
"NMR chemical shifts in nucleic acids"
2008
Member of PhD Tribunal of M. van Bochove
September 2-6 (2008) Wroclaw, Poland:
9th European Biological Inorganic Chemistry (EuroBic) conference
Seminar (invited Keynote speaker):
"Accurate spin-state energies for first-row transition metal complexes"
July 7-10 (2008) Girona, Spain:
VIIth Girona seminar:
Seminar (contributed):
"Accurate spin-state energies"
June 27 (2008) Rochester (NY), USA:
Research visit to Bren Lab
Seminar (invited speaker):
"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 Chairman)
Seminar (contributed):
"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:
37th Inorganic Reaction Mechanisms Group Meeting
Seminar (contributed):
"Accurate spin-state energies"
2007
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
2006
Theoretische Chemie, VU Amsterdam
Seminar (invited speaker):
"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
Poster:
"Metal-ligand bonding in metallocenes: differentiation between spin state, electrostatic and covalent bonding"
July 18-21 (2006) Santiago de Compostela, Spain:
ESPA2006
Poster:
"Computational study on the structure of DNA"
July 10-13 (2006) Girona, Catalunya (Spain):
VII Girona Seminar on the Nature of the Chemical Bond
Seminar (contributed):
"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
Seminar (invited speaker):
"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
2005
ICCMSE"05 conference
Seminar (invited speaker):
"Computational study on structure and replication of DNA"
September 22-23 (2005) Stuttgart, Germany:
Transnational Access Meeting for HPC-Europa projects
Seminar (contributed):
"Energy landscapes of bimolecular nucleophilic substitution (SN2) reactions: A comparison of density functional theory and coupled cluster methods"
September 2 (2005) Philadelphia, USA:
University of Philadelphia
Seminar (invited speaker):
"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:
Seminars (contributed):
"Energy landscapes of bimolecular nucleophilic substitution (SN2) reactions: A comparison of density functional theory and coupled cluster methods"
"Relaxed spin states of iron complexes: The case for OPBE"
ADF workshop at 230th ACS meeting
Seminar (invited speaker):
"Applications of ADF: NMR of DNA, accuracy of geometries, polarizabilities, solvent effects"
May 11 (2005) Leiden, The Netherlands:
Theoretische Chemie Universiteit Leiden
Seminar (invited speaker):
"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.
Seminar:
"Bimolecular nucleophilic substitution (SN2): from methyl-halides to DNA replication"
2004
HRSMC symposium
Poster:
"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
Seminar (invited speaker):
"Spin ground states of iron complexes and Does NMR probe the hydrogen bond strength of DNA/RNA ?"
September 8 (2004) Amsterdam, The Netherlands:
Theoretische Chemie VU
Seminar:
"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
Seminar:
"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:
Scripps Institute
Seminar (invited speaker):
"Density Functional Theory applied to iron complexes and proteins"
March 28-April 1 (2004) Anaheim, USA:
INOR division at 227th ACS Meeting
Seminar (contributed):
"A QM/MM study on the catalytic cycle of cytochrome P450: 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
Seminar (invited speaker):
"Modelling active sites:
Density Functional Theory applied to metalloproteins"
January 26-27 (2004) Lunteren, The Netherlands:
NWO/CW Congress of Theory and Spectroscopy
Poster:
"Spin states of iron complexes"
2003
NWO Congress for Biochemistry
Poster:
"Spin states of iron complexes"
May 24-30 (2003) Tokyo-Yokohama-Sendai, Japan:
Lecture-series
Seminars (invited speaker):
"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.
Seminar:
"The art of QM/MM. Implementation and applications"
March 23-30 (2003) New Orleans, USA:
INOR division at 225th ACS Meeting
Seminar (contributed):
"A QM/MM study of cytochrome P450: 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.
Seminar (invited speaker):
"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
Poster:
"A QM/MM Study of the Catalytic Cycle of cytochrome P450: The influence of the enzyme environment on substrate binding"
2002
NWO Congress for Biochemistry
Poster:
"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:
PhD ceremony, defence of PhD thesis:
"Density Functional Theory Applied To Copper Proteins"
May 17 (2002) Groningen, The Netherlands:
Theoretische Chemie, Rijksuniversiteit Groningen
Seminar:
"Reaction mechanisms"
January 28-29 (2002) Lunteren, The Netherlands:
NWO/CW Congress of Theory and Spectroscopy
Poster:
"Density Functional Theory and Molecular Dynamics Results for Copper Proteins"
2001
Theoretical Chemistry, VU Amsterdam
Seminar (invited speaker):
"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"
Seminar (invited speaker):
"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
Poster:
"Density Functional Theory and Molecular Dynamics results for Copper Proteins"
August 26-31 (2001) Florence, Italy:
ICBIC-10, International Conference of BioInorganic Chemistry
Poster:
"Density Functional Theory and Molecular Dynamics results for Copper Proteins"
May 28-31 (2001) Oulu, Finland:
QM/MM workshop
Seminar (invited speaker):
"Improving the description of active sites of proteins"
May 11 (2001) Groningen, The Netherlands:
Theoretische Chemie, RuG
Seminar:
"Density Functional Theory results for copper proteins"
January 29-30 (2001) Lunteren, The Netherlands:
NWO/CW Congress of Theory and Spectroscopy
Poster:
"Modelling of copper proteins. Density Functional Theory and Molecular Dynamics results for wildtype (and mutated) azurin"
2000
NWO/CW congress for Biochemistry
Poster:
"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
Seminar (contributed):
"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"
Poster:
"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"
Poster:
"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
Poster:
"Force field parameters for the modelling of redox reactions in proteins"
1999
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
Poster:
"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"
Poster:
"Modelling of metal based redox reactions in proteins"
February 8-9 (1999) Lunteren, The Netherlands:
NWO/CW Congress of Theory and Spectroscopy
Poster:
"Modelling of metal based redox reactions in proteins"
1998
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
Jeppe Olsen, Aarhus University, Denmark
Subjects :
- Second quantization
- Spin in second quantization and orbital rotations
- Exact and approximate wavefunctions
- Standard models (HF,MCSCF,CI,CC,MP)
- Atomic basis functions (STO,GTO)
- Gaussian basis sets
- Molecular Integral Evaluation
- Hartree-Fock Theory
- Configuration Interaction Theory
- MultiConfiguration SCF
- Coupled Cluster Theory
- Perturbation Theory
- Time Independent Perturbation Theory
- Electronic Hamiltonian
- Potential Energy Surfaces
February 5-6 (1998) Lunteren, The Netherlands:
NWO/CW Congress of Theory and Spectroscopy
Poster:
"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
1997
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
Poster:
"Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and the Direct Reaction Field approach"