Swart Lab - Theoretical Chemistry : invited.html

Marcel Swart

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Research

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Invited talks

conferences
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Conferences

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Evaluation

PhD committees
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CV M. Swart
personal details ⋅ appointments ⋅ education ⋅ honors and awards ⋅ academic leadership ⋅ editorial responsibilities ⋅ public engagement ⋅ duties and committees ⋅ membership societies ⋅ teaching ⋅ outreach
Research
overview ⋅ publications ⋅ research funding ⋅ collaborations ⋅ software ⋅ links with industry
Invited talks
conferences ⋅ institutes
Conferences
contributed talks ⋅ participation
Evaluation
PhD committees ⋅ evaluation panels

Invited speaker at conferences and workshops

September 7-11 (2025) Belgrade, Serbia	7^th EuChemS Inorganic Chemistry Conference (EICC7) Keynote talk: "TBA"
August 25-30 (2024) Paris, France	15^th International Conference on Density Functional Theory (DFT2024) Invited talk: "Benchmarking dioxygen complexes: coupled cluster and density functional theory"
August 25-29 (2024) Münster, Germany	17^th European Biologic Inorganic Chemistry conference (EuroBic) Invited Keynote talk: "Nonheme Fe^IV=O complexes: New twists to a never ending story"
July 28-August 3 (2024) Fort Collins (CO), USA	45^th 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 Fe^IV=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	6^th 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	6^th 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	44^th International Conference on Coordination Chemistry (ICCC2020) Invited talk: "Effect of ligand modification on the reactivity of non-heme Fe^IV-oxo complexes"
August 16-20 (2020) Reykjavik, Iceland	15^th 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	35^th 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	19^th 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	7^th 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: ácollaborative 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	11^th 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	16^th 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	53^rd 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	4^th 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 70^th 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 S_N2 barriers" Invited talk: "Accurate description of spin states and its implications for catalysis"
September 23 (2009) Santander, Spain	2^nd 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	9^th 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 230^th 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 26 (2024) Brussels, Belgium	Virtual seminar research group Prof. Frank DE PROFT Invited talk: "Benchmarking dioxygen complexes: coupled cluster and density functional theory"
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 [Fe^II(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 [Fe^II(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 Mn^III 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	1^st 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	12^th 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	7^th 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	251^st 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 Mn^III complexes"
August 31-Sept 4 (2015) Debrecen, Hungary	16^th 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 Mn^III complexes"
August 24-28 (2014) Zurich, Switzerland	12^th EuroBic conference Contributed talk: "Cobalt-coordination and oxidation state in a heterobimetallic complex"
February 4 (2014) Bilbao, Spain	2^nd 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	15^th International Conference on Density Functional Theory Contributed talk: "Spin states of transition-metal complexes: A challenge"
July 22-26 (2013) Grenoble, France	16^th 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 S_N2 barriers"
July 7-10 (2008) Girona, Spain	VII^th 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	37^th 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 (S_N2) 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 230^th ACS meeting Contributed talk: "Energy landscapes of bimolecular nucleophilic substitution (S_N2) 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 227^th 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 225^th 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"