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News
Marcel Swart
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Research
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Invited talks
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Conferences
contributed talks
participation
Evaluation
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CV M. Swart
personal detailsappointmentseducationhonors and awardsacademic leadershipeditorial responsibilitiespublic engagementduties and committeesmembership societiesoutreach
Research
overviewpublicationsresearch fundingcollaborationssoftwarelinks with industry
Invited talks
conferencesinstitutes
Conferences
contributed talksparticipation
Evaluation
PhD committeesevaluation panels

Invited speaker at conferences and workshops


August 25-30 (2024)
Paris, France
15th International Conference on Density Functional Theory (DFT2024)
Invited talk
August 25-29 (2024)
Münster, Germany
17th European Biologic Inorganic Chemistry conference (EuroBic)
Invited Keynote talk
July 28-August 3 (2024)
Fort Collins (CO), USA
45th International Coordination Chemistry Conference (ICCC2024)
Invited talk
June 17-19 (2024)
Copenhagen, Denmark
Contemporary Coordination Chemistry Copenhagen (C4)
Invited talk
June 2-6 (2024)
Sète, France
Chemistry@Sete: Challenges in Computational Homogeneous Catalysis
Invited talk
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"
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"
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"
August 16-20 (2020)
Reykjavik, Iceland
15th European Biologic Inorganic Chemistry conference (EuroBic2020)
Invited talk: "Cancelled due to COVID"
January 19-24 (2020)
Ventura (CA), USA
Metals in Biology Gordon Research Conference (GRC-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"
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"
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"
May 3 (2019)
Groningen, Netherlands
Mini-Symposium Theoretical Chemistry, Univ. Groningen
Invited talk: "Spin-states vs. barriers in short-lived transition-metal species"
November 27-30 (2018)
Barcelona, Spain
Annual Joint Meeting Academia Euopaea and Young Academy of Europe (Building Bridges)
Invited talk: "Spinning from north to south: √°collaborative COST approach in transition-metal chemistry"
September 3-6 (2018)
Bath, UK
Quantum Bio-Inorganic Chemistry meeting (QBIC-IV)
Invited talk: "Reactive high-valent transition-metal complexes"
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 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"
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"
August 27- September 1 (2017)
München, Germany
WATOC 2017
Invited talk: "Characterization of reactive high-valent transition-metal complexes"
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)
March 6-8 (2017)
Noordwijkerhout, Netherlands
Netherlands Catalysis and Chemistry Conference (N3C)
Invited Keynote talk: "The inner side of high-valent metal-oxo reactivity"
March 2 (2017)
Utrecht, Netherlands
PAC Symposium
Invited Plenary talk: "Transition-metal chemistry: a new spin"
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 4-8 (2016)
Krakow, Poland
VII Current Trends in Theoretical Chemistry conference
Invited Plenary talk: "Spinning around in transition-metal chemistry"
(Session leader)
June 10-11 (2016)
Kragujevac, Serbia
53rd Annual meeting of the Serbian Chemical Society
Invited Plenary talk: "Spinning around in transition-metal chemistry"
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"
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"
June 30-July 3 (2014)
Girona, Spain
XI Girona Seminar
(Session leader)
Invited talk: "Spin states in metal, carbon-metal and metal-sulfur clusters"
February 18-20 (2014)
Amsterdam, Netherlands
ADF Developer Workshop, SCM
Invited talk: "A bit of many things"
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"
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"
June 21-23 (2012)
Los Angeles, USA
Quantum Mechanics and Molecular Dynamics of Chemical and Biological Reactivity
Invited talk: "Chemical reactivity of Endohedral Fullerenes"
May 10 (2012)
Girona, Spain
TEDxUdG
Invited talk: I'm a Chemist.....
December 5-9 (2011)
Riviera Maya, Mexico
XXXVII Congreso de Químicos Teóricos de Expresión Latina (QUITEL)
Invited talk: "Chemical bonding in supermolecular flowers"
July 25-28 (2011)
Valencia, Spain
XXXIII Reunión Bienal de RSEQ
Invited talk: "Fullerene reactivity: what can be learned from computational studies"
June 21-22 (2011)
Tarragona, Spain
XXVII Reunió Anual de la XRQTC
Invited talk: "Recent advances with the SSB-D functional"
October 18-20 (2010)
Girona, Spain
Girona Workshop on Theoretical Chemistry 2010
Invited talk: "Improved density functional for biological applications (SSB-D)"
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
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 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 3-7 (2006)
Leiden, Netherlands
Progress in ab initio modeling of biomolecules: methods and applications workshop
Invited talk: "Computational study on the structure of DNA"
October 21-25 (2005)
Loutraki, Greece
ICCMSE"05 conference
Invited talk: "Computational study on structure and replication of DNA"
August 28-September 1 (2005)
Washington DC, USA
ADF workshop at 230th ACS meeting
Invited talk: "Applications of ADF: NMR of DNA, accuracy of geometries, polarizabilities, solvent effects"
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"
May 24-30 (2003)
Tokyo-Yokohama-Sendai, Japan
Lecture series on ADF
Invited talk: "The art of QM/MM. Implementation and applications"
November 28-30 (2001)
Leiden, 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"
May 28-31 (2001)
Oulu, Finland
QM/MM workshop
Invited talk: "Improving the description of active sites of proteins"

Invited speaker at institutes and universities


November 9-10 (2023)
Oslo, Norway
Young Researcher Parliament program of the Hylleraas Centre (H. Kneiding and M. de Giovanetti)
Invited talk: "My career so far"
Invited talk: "A new twist to old stories"
March 22 (2023)
Odense, Denmark
Chemistry Dept. Southern University of Denmark (Prof. C. McKenzie)
Invited talk: "From molecules to materials: insights into complex chemical systems"
December 6 (2022)
Amsterdam, Netherlands
Software for Chemistry and Materials (SCM)
Invited talk: "PBE: full of flaws or full of opportunities?"
November 25 (2021)
online
Chemistry Dept., Indian Institute of Technology Roorkee (Prof. P. Gupta)
Invited talk: "A quantum-chemical view of oxidation catalysis"
May 20 (2021)
online
Chemistry Dept., LMU Univ. Munich (Prof. I. Ivanovic-Burmazovic)
Invited talk: "Decomposing and rebuilding catalysts"
October 15 (2020)
online
Materials Science Dept., Univ. Oxford (Prof. N. Grobert)
Invited talk: "The inner side of nanomaterials: from chemical bonds to growth of nanotubes"
May 21 (2020)
online
Chemistry Dept., Univ. Sheffield (Prof. A. Meijer)
Invited talk: "Two sides of the same story: time-resolved spectroscopy and theory applied to the activation of [FeII(N4Py)]2+"
March 11 (2020)
Bayreuth, Germany
Physics Dept., Univ. Bayreuth (Prof. S. Kümmel)
Invited talk: "The missing link between spectroscopy and chemdraw"
November 5 (2019)
Leuven, Belgium
Chemistry Dept., Univ. Leuven (Prof. D. Escudero)
Invited talk: "Two sides of the same story: time-resolved spectroscopy and theory applied to the activation of [FeII(N4Py)]2+"
January 14 (2019)
Odense, Denmark
Chemistry Dept. Southern University of Denmark (Prof. C. McKenzie)
Invited talk: "Characterization and prediction of short-lived transition-metal species"
November 9 (2018)
Amsterdam, Netherlands
Chemistry Dept. UvA (Prof. Bas de Bruin)
Invited talk: "Reactive high-valent transition-metal complexes"
February 21 (2018)
Stuttgart, Germany
Max Planck Institute for Solid State research (Prof. Ali Alavi)
Invited talk: "Characterization of reactive high-valent transition-metal complexes by spectroscopy and theory"
January 25 (2018)
Padova, Italia
Frontiers in Chemistry seminar, Univ. Padova
Invited talk: "Characterization of reactive high-valent transition-metal complexes"
March 10 (2017)
Amsterdam, Netherlands
Research visit Bickelhaupt Lab
Invited talk: "Transition-metal chemistry: a new spin"
February 14 (2017)
Perugia, Italy
Research visit Belanzoni Lab
Invited talk: "Transition-metal chemistry: a new spin"
December 19 (2016)
Barcelona Supercomputing Center, Barcelona
Life Sciences Seminar
Invited talk: "Accelerated spinning around in (bio)chemistry"
October 31 (2016)
Seoul, Korea
Visit to Center for Biomimetic Systems (Prof. Wonwoo Nam)
Invited talk: "Spinning around in transition-metal chemistry"
June 22 (2016)
Stockholm, Sweden
Visit to KTH Royal Institute of Technology, Theor. Chem. (Ahlquist)
Invited talk: "Spinning around in transition-metal chemistry"
May 11 (2015)
Groningen, Netherlands
Visit to Browne Lab at University of Groningen
Invited talk: "Catalase activity of MnIII complexes"
February 23 (2015)
Delft, Netherlands
Visit to Dept. Chemical Engineering (TU Delft)
Invited talk: "Molecular modeling of biological and chemical processes"
February 24 (2014)
Groningen, Netherlands
Visit to Theoretische Chemie group, RuG
Invited talk: "Spin states of transition-metal complexes: A challenge"
November 7-8 (2013)
Uppsala, Sweden
Research visit Kamerlin Lab
Invited talk: "Spin states of transition-metal complexes: A challenge"
October 23 (2013)
Dublin, Ireland
Research visit University College Dublin
Invited talk: "Spin states of transition-metal complexes: A challenge"
April 9-16 (2013)
Belgrade, Serbia
Research visit Gruden Lab, Chemistry Dept.
Invited talk: "A new family of hybrid functionals"
March 8 (2013)
Berlin, Germany
Kaupp Lab at TU Berlin
Invited talk: "Spin states of (bio)inorganic systems: successes and pitfalls"
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"
May 22-29 (2012)
Belgrade, Serbia
Research visit Gruden Lab, Chemistry Dept., University of Belgrade

Invited talk: "Modeling of biological and chemical processes"
March 13-16 (2011)
Tromsø, Norway
Research visit Ghosh Lab
Invited talk: "Improved density functional for biological applications (SSB-D)"
February 24 (2011)
Groningen, Netherlands
Visit to Theoretische Chemie group, RuG
Invited talk: "Improved density functional for biological applications (SSB-D)"
May 14 (2010)
Barcelona, Spain
LifeSciences Seminar at BSC Life Sciences
Invited talk: "(revised) SSB-D: A new functional for biological applications"
June 27 (2008)
Rochester (NY), USA
Research visit to Bren Lab
Invited talk: "Accurate spin-state energies"
December 20 (2006)
Amsterdam, Netherlands
Theoretische Chemie, VU Amsterdam
Invited talk: "Improved geometry optimization techniques for the study of metal-ligand bonding in metallocenes"
September 2 (2005)
Philadelphia, USA
University of Philadelphia
Invited talk: "Applications of ADF: NMR of DNA, accuracy of geometries, polarizabilities, solvent effects"
May 11 (2005)
Leiden, Netherlands
Theoretische Chemie Universiteit Leiden
Invited talk: "NMR and H-bonding of DNA vs. RNA and Spin ground states of iron complexes"
September 30 (2004)
Girona, Spain
Institut de Química Computacional
Invited talk: "Spin ground states of iron complexes and Does NMR probe the hydrogen bond strength of DNA/RNA ?"
April 2 (2004)
La Jolla, USA
Scripps Institute
Invited talk: "Density Functional Theory applied to iron complexes and proteins"
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"
December 3 (2001)
Amsterdam, Netherlands
Theoretical Chemistry, VU Amsterdam
Invited talk: "Protein active site geometries obtained by a QM/MM approach. DFT applied to azurin"

Contributed talks (based on selected abstract)


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"
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"
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"
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"
August 26-30 (2018)
Liverpool, UK
7th EuCheMS Chemistry Congress
Contributed talk: "Characterization and prediction of short-lived transition-metal species"
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)
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"
Contributed talk: "Catalase activity of MnIII complexes"
August 31-Sept 4 (2015)
Debrecen, Hungary
16th International Conference on Density Functional Theory
Contributed talk: "Exchange interactions in transition-metal reactivity"
September 28-October 1 (2014)
Anglet, France
Annual meeting of the French BioInorganic Chemistry group (FrenchBIC)
Contributed talk: "Catalase activity of MnIII complexes"
August 24-28 (2014)
Zurich, Switzerland
12th EuroBic conference
Contributed talk: "Cobalt-coordination and oxidation state in a heterobimetallic complex"
February 4 (2014)
Bilbao, Spain
2nd Society Meeting of GEQB (RSEQ)
Contributed talk: "Characterization of redox-active copper proteins"
October 29-30 (2013)
Modena, Italy
First International Workshop on Protein Electron Transfer
Contributed talk: "Characterization of redox-active copper proteins"
September 9-13 (2013)
Durham, UK
15th International Conference on Density Functional Theory
Contributed talk: "Spin states of transition-metal complexes: A challenge"
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"
August 31 - September 4 (2009)
Lyon, France
DFT2009 conference
Contributed talk: "A new DFT functional based on spin-states and SN2 barriers"
July 7-10 (2008)
Girona, Spain
VIIth Girona seminar
Contributed talk: "Accurate spin-state energies"
March 31-April 2 (2008)
Cardiff, Wales
MGMS Spring Meeting on Bioinorganic Chemistry
(Session leader)
Contributed talk: "Accurate spin-state energies"
January 9-12 (2008)
Barcelona, Spain
37th Inorganic Reaction Mechanisms Group Meeting
Contributed talk: "Accurate spin-state energies"
July 10-13 (2006)
Girona, Spain
VII Girona Seminar on the Nature of the Chemical Bond
Contributed talk: "Computational study on the structure of DNA"
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"
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"
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"
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"
October (2000)
Vlaardingen, Netherlands
NWO / Unilever meeting
Contributed talk: "Force field parameters from Density Functional Theory: application to modelling of redox potential in Azurin"