Humboldt-Universität zu Berlin - Mathematisch-Naturwissenschaftliche Fakultät - Quantenchemie der Festkörper/ Katalyse

Invited Lectures - Joachim Sauer

2022
2022
2021
2020
2019
2018
2017
2016
2015
2014
2013
2012
2011
2010
2009
2008
2007
2006
2005

Upcoming Invited Lectures

 

2023

  1. Ab initio free Energy Simulations with Chemical Accuracy for Molecule – Surface Interactions
    JFI Seminar, James Franck Institute, University of Chicago, USA, 07.11.2023.
  2. Quantum Chemcial Predictions of Adsorption Structures and Isotherms for Small Molecules in MOFs
    Plenary Lecture, 5th European Conference on Metal Organic Frameworks and Porous Polymers, EUROMOF, Granada, Spain, 24.-27.09.2023.
  3. Ab initio Predictions for Elementary Adsorption and Reaction Steps in Catalysis by Acidic Zeolites
    George A. Olah Award in Hydrocarbon or Petroleum Chemistry in Honor of S. Ted Oyama, ACS National Fall Meeting, San Francisco, USA, 13.-17.08.2023.
  4. Adsorption on Metal Surfaces beyond Density Functional Theory
    Symposium in Honor of Cynthia M. Friend, ACS National Fall Meeting, San Francisco, USA, 13.-17.08.2023.
  5. Ab initio Predictions for Elementary Adsorption and Reaction Steps in Heterogeneous Catalysis
    UK Catalysis Hub Summer Conference, Harwell Campus, UK, 17.-18.07.2023.
  6. Ab initio Prediction of Adsorption of Small Molecules in Zeolites and MOFs Compared to Experiment, 3rd International School on Porous Materials
    Como, Italy, 19.-23.06.2023.
  7. Transition metals in aluminium oxide gas phase clusters - a challenge for quantum chemistry
    Institutsseminar, Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Österreich, 11.05.2023.
  8. Molecule Surface Interactions with Quantum Mechanics. Zeolites and MOFs
    Seminar in memoriam of Petr Nachtigall, Department of Physical and Macromolecular Chemistry, Charles University, Prague, Czech Republic, 12.04.2023.
  9. The interaction of water with solid surfaces: Zeolites, metal oxides, metal-organic frameworks
    Award Address (ACS Award in Surface Chemistry sponsored by Procter & Gamble). ACS Spring Meeting, Indianapolis, Indiana, USA, 28.03.2023.
  10. Transition metals in metal oxide gas phase clusters - a challenge for quantum chemistry
    28th Austin Symposium on Molecular Structure and Dynamics at Dallas, Dallas/TX, USA, 17.-20.02.2023.
  11. Water on Metal Oxide Surfaces: Quantum Chemical Studies Compared to Experiment
    GRC Chemical Reactions at Surfaces, Il Ciocco, Tuscany, Italy, 12.-17.02.2023.
Back to top.

2022

  1. Ab Initio Free Energy Predictions with Chemical Accuracy: Adsorption and Catalysis in Nanoporous Materials
    Department of Physical and Macromolecular Chemistry, Charles University Prague, Oct. 26, 2022.
  2. Ab Initio Free Energy Predictions with Chemical Accuracy: Adsorption and Catalysis in Nanoporous Materials
    26th Solvay Conference on Chemistry, Brussels, Belgium, 17. - 19. 10. 2022.
  3. Ab Initio Free Energy Predictions with Chemical Accuracy: Adsorption and Catalysis in Nanoporous Materials
    Kavli ENSI Distinguished Lectureship in Nanoscience, UC Berkeley, 27. 09. 2022.
  4. C-H bond activation by metal oxides - quantum chemistry, surface science, and gas phase clusters
    ACS National Meeting "Surface Chemistry & Spectroscopy: A Symposium Inspired by the Research Contributions of Peter Stair", Chicago, USA, 21.-25.08.2022
  5. Ab initio calculations of free energies for molecule - surface interactions with chemical accuracy
    Plenary lecture: 12th Triennial Congress of the World Association of Theoretical and Computational Chemists, Vancouver, Canada, 03.-08.07.2022
  6. Ab initio calculations beyond DFT for molecule - surface interactions 
    Molecular Quantum Mechanics 2022, Virginia Tech, Blacksburg Virginia, USA, 26.06.-01.07.2022
  7. Ab initio free energy simulations with chemical accuracy for molecule - surface interactions
    Scientific Challenges in Materials Modelling, enabled by High End Computing, Royal Society, London, GB, 06.-07.06.2022
  8. Ab initio predictions for elementary adsorption and reaction steps in heterogeneous catalysis
    Plenary lecture:54th Polish Annual Conference on Catalysis, Krakow, Poland, 01.-03.06.2022
  9. Next Generation Quantum Chemistry of Water in Acidic Zeolites
    TYC Distinguished Speaker Symposium: Modelling Surfaces & Catalysis, UCL, London, UK, 30.03.2022
  10. Ab initio predictions for elementary adsorption and reaction steps in heterogeneous catalysis
    ACS Meeting "Kinetic and Mechanistic Insights into Heterogeneous Catalysis", San Diego, California, USA, 20.-24.03.2022
Back to top.

2021

      1. QM:QM methods for chemical accuracy in catalysis and adsorption research
        Pacifichem, Honolulu, Hawaii, USA (virtual), 16.-21.12.2021
      2. Interaction of molecules with the surface of oxides, zeolites and MOFs: Close and weak coupling between Torino and Berlin
        Dipartimento di Chimica, Università di Torino, Italy, 23.11.2021
      3. 1,2H in C-H activation by acidic zeolites and transition metal oxides
        1,2,3H Colloquium, University of Leipzig, 08.11.2021
      4. Next generation quantum chemistry of water in acidic zeolites
        Workshop on Water in Zeolites, Liblice Castle, Czech Republic, 19.-22.09.2021
      5. Ab initio predictions with chemical accuracy for heterogeneous catalysis and adsorption
        ACS Meeting "Prominent Ideas in Quantum Chemistry", Atlanta, Georgia, USA (virtual), 22.-26.08.2021
      6. Predicting Adsorption Selectivities for Binary Mixtures of CO2 with CH4 and N2
        International Conference on Carbon Dioxide Utilization (Virtual ICCDU2021), 21.07.2021
Back to top.

2020

      1. Ab initio calculations with chemical accuracy for molecule-surface interactions
        Bunsentagung 2020, on-line, 10.11.2020
      2. Hartree-Fock and different types of orbitals
        Lecture for graduate students, Department of Chemistry, University of Minnesota, Minneapolis, USA, 19.02.2020
Back to top.

2019

      1. Catalytically active sites in zeolites - Quantum chemistry in concert with experiments
        Seminar at the Department of Physics, Competence Centre for Catalysis, Chalmers University of Technology, Göteborg, Schweden, 11.12.2019
      2. Structure and reactivity of metal oxide surfaces and thin films - Synergy of quantum chemistry and experiment
        GDCh-Kolloquium, Institut für Chemie neuer Materialien, Universität Osnabrück, 12.11.2019
      3. Structure and reactivity of metal oxide surfaces and thin films - Synergy of quantum chemistry and experiment
        Hershel and Hilda Rich Visiting Professorship in Applied Research 2019, Technion, Haifa, Israel, 05.11.2019
      4. Ab initio free energy calculations for molecule-surface interactions: gas adsorption and separation in nanoporous materials
        Hershel and Hilda Rich Visiting Professorship in Applied Research 2019, Technion, Haifa, Israel, 03.11.2019
      5. Structure and reactivity of two-dimensional silica and zeolites
        E-MRS Fall Meeting 2019, University of Technology Warsaw, Poland, 16. - 19.09.2019.
      6. Interaction of water molecules with zeolites - Ideal Bronsted sites and beyond
        ACS Meeting "Understanding the Role of Water in Solid Acid-Base Catalysis", San Diego, USA, 28.08.2019.
      7. DFT and beyond in catalysis research
        18th International Conference on Density-Functional Theory and its Applications, Alicante, Spanien, 22. - 26.07.2019.
      8. Structure and Reactivity of Thin Oxide Films: Silica and Ceria
        International Symposium "Frontiers in Solid State Research", Max Planck Institute for Solid State Research, Stuttgart, 17. - 18.07.2019.
      9. Ab initio Free Energy Calculations with Chemical Accuracy for Molecule-Surface Interactions
        10th Triennial Congress of the International Society for Theoretical Chemical Physics, Tromsø, Norwegen, 11. - 17.07.2019.
      10. Laudatio for R. Ahlrichs: Large Molecules - Small Computers - Beautiful Minds
        9th Molecular Quantum Mechanics Conference - MQM 2019, Heidelberg, 02.07.2019.
      11. Structure and reactivity of metal oxide surfaces and thins films - Synergy of quantum chemistry and experiment
        Göttinger Physikalisches Kolloquium, Georg-August-Universität Göttingen, 17.06.2019.
      12. Katalytische C-H Aktivierung durch Metalloxide - Synergie von Quantenchemie und Experiment
        GDCh-Kolloquium, Martin-Luther-Universität Halle-Wittenberg, Halle (Saale), 12.06.2019.
      13. C-H bond activation by metal oxides - gas phase clusters compared to solid catalysts
        Robert Grasselli Foundation: Irsee VIII Symposium, Kloster Irsee, 23. - 26.05.2019.
      14. The metal oxide water interface - Quantum chemical studies compared to experiment
        ACS Spring Meeting "ACS Award in surface chemistry: Symposium in honor of Hajo Freund", Orlando, USA 02.04.2019.
      15. Computational Catalysis - Rigor and Relevance
        ACS Spring Meeting "Gabor A. Somorjai Award for Creative Research in Catalysis", Orlando, USA 02.04.2019.
      16. Ab initio prediction of proton exchange barriers for alkanes at brønsted sites of zeolite H-MFI
        ACS Spring Meeting "Elucidation of Mechnisms & Kinetics on Surfaces", Orlando, USA 31.03.2019.
      17. Atomistic understanding of supported transition metal oxide catalysts in dehydrogenation reactions
        ACS Spring Meeting "Ipatieff Price: Symposium in Honor of Ive Hermans", Orlando, USA 31.03.2019.
      18. Structure and reactivity of two-dimensional silica and zeolites
        2019 American Physical Society March meeting, Boston/MA, 04 - 08.03.2019.
      19. Ab initio free energy calculations for gas adsorption and separation in nanoporous systems
        Seminar "Highlights in Energy Research", EPFL Valais Wallis, Sion/Switzerland, 14.02.2019.
Back to top.

2018

      1. Ab initio calculations with chemical accuracy for molecule - surface interactions and the performance of DFT+dispersion
        26th Intern. Conf. on Current Trends in Comput. Chem. (CCTCC), Jackson/MS, USA, 08. - 10.11.2018.
      2. Computational Catalysis – Relevance and Rigor
        Minisymposium in honor of Rudolf Zahradník on the occasion of his 90th birthday, J. Heyrovský Institute of Physical Chemistry, Prague, 26.10.2018.
      3. Structure and Reactivity of Metal Oxide Gas Phase Clusters Compared to Solid Catalysts
        Kolloquium zum 70. Geburtstag von Martin Quack, Laboratorium für Physikalische Chemie, ETH-Zürich, 02.10. 2018.
      4. The Standard Model of Computational Catalysis and Beyond
        CP-Department Seminar, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Schloss Ringberg, Ringberg, 30.09. - 05.10.2018.
      5. Computational Catalysis: The Standard Model and Beyond
        Materials Design User Group Meeting, Pittsburgh, USA, 18.-20.09.2018.
      6. Ab initio quantum chemistry for understanding active site reactivity in zeolites
        12th International Symposium on Heterogeneous Catalysis "Catalysis: a motor of economy", Sofia, Bulgaria, 26. - 29. 08. 2018.
      7. Support effects in oxide catalysis - C-H bond activation by vanadia/ceria compared to vanadia/silica
        "New Vistas in Heterogeneous Catalysis: Symposium in Honor of Robert Grasselli", ACS fall meeting, Boston, USA, 19. - 23. 08. 2018.
      8. Computational Catalysis - Relevance and Rigor
        International Symposium on Relations between Homogeneous and Heterogeneous Catalysis - ISHHC 18, Sydney, Australia, 22. - 25. 07. 2018.
      9. Computational Catalysis - Relevance and Rigor
        New Fellows Seminar, Royal Society, London, 11. - 13. 07. 2018.
      10. Was machen die Atome bei der Katalyse?
        Lecture on the occasion of receiving the honorary doctorship, Brandenburgische Technische Universität Cottbus-Senftenberg, Senftenberg, 02. 07. 2018.
      11. Structure and reactivity of metal oxide gas phase clusters compared to solid catalysts
        Konferenz "Gas Phase Model Systems for Catalysis - GPMC 2018", Ulm, 18. - 20. 06. 2018.
      12. Computational Catalysis – Rigor and Relevance
        Symposium "Computational Catalysis for Sustainable Chemistry", Tarragona, Spain, 13. - 15. 06. 2018.
      13. Band structures and periodic boundary conditions – A chemists view
        Lecture, Chemical Theory Center University of Minnesota, 18.05.2018.
      14. Ab initio free energy calculations for adsoption and reactions in nanoporous systems
        30th Annual Meeting of the Chinese Chemists in Germany, Chinese German Chemical Association, Berlin, 20. - 21. 04. 2018.
      15. Understanding Catalysis by Oxides - Theory and Experiment in Concert
        Conference on Catalysis and Surface Chemistry, 50th anniversary of the Jerzy Haber Institute of Catalysis and Surface Chemistry, Krakow, Poland, March 22, 2018.
      16. A New Mechanism for the Oxidative Coupling of Methane - Experiment and Theory in Concert
        255th ACS Meeting, New Orleans/LA, USA, March 19, 2018.
      17. Ab initio quantum chemistry for understanding active sites in zeolites
        255th ACS Meeting, New Orleans/LA, USA, March 18, 2018.
      18. Ab initio free energy calculations with chemical accuracy for molecules - surface interactions
        Special Chemistry Seminar, Caltech, Pasadena, March 8, 2018.
      19. Ab initio free energy calculations for adsorption and reactions in nanoporous systems
        Seminar at the Scuola Normale Superiore, Pisa, Italy, 11. 01. 2018.
      20. Structure and Reactivity of Metal Oxide Gas Phase Clusters Compared to Solid Catalysts
        Seminar at the Dipartimento di Chimica "Giacomo Ciamiciam", Universita' di Bologna, Italy, 09. 01. 2018.
Back to top.

2017

      1. Ab initio free energies with chemical accuracy for gas adsorption and separation in metal-organic frameworks
        Seminar at Chemical Theory Center of the University of Minnesota, Minneapolis, USA, 07. 12. 2017.
      2. Understanding Catalysis by Oxides - Theory and Experiment in Concert
        Colloquium at the Romanian Catalysis Society, Centre of Catalysis and Catalystic Processes, University of Bucharest, Bucharest, Romania, 09. 11. 2017.
      3. Catalytically active sites in zeolites-quantum chemistry in concert with experiments
        Seminar at BASF, Iselin, New Jersey, USA, 06. 11. 2017.
      4. Speicherung, Separation und Aktivierung von Methan - Atomistisches Verständnis
        Kolloquium an der Brandenburgischen-Technischen Universität, Cottbus-Senftenberg, 17. 10. 2017.
      5. Computational Catalysis - Rigor and Relevance
        Materials Design Users Goup Meeting 2017, Strasbourg, France, 19. - 21. 09. 2017.
      6. Understanding Catalysis By Oxides - Theory and Experiment in Concert
        EuropaCat 2017, Florence, Italy, 27. - 31. 08. 2017.
      7. Activation of Small Molecules on Oxide Surfaces - Theory and Experiment together with H.-J. Freund, R. Horn, G. Meijer, M. Scheffler, R. Schlögl, H. Schwarz
        Symposium "Unifying Concepts in Catalysis - Status Quo and Challenges", Berlin, 12. - 14. 07. 2017.
      8. How do we know where the atoms are?
        AvH Conference "Limits of Knowledge", Kraków, Poland, 22. - 25. 06. 2017.
      9. Site heterogeneity - the example of zeolites
        Workshop "The Theory and Practice of Catalysis", Telluride Science Research Center, Telluride, USA, 10. - 14. 06. 2017.
      10. Ab initio quantum chemistry for understanding acid catalysis by zeolites
        8th International Symposium on Acid-Base Catalysis, Rio de Janeiro, Brazil, 07. - 10. 05. 2017.
      11. Different C-H Bond Activation Mechanisms on Solid Oxide Catalysts
        GDCh-Kolloquium Technische Universität Darmstadt, 02. 05. 2017.
      12. Different C-H Bond Activation Mechanisms on Solid Oxide Catalysts
        2017 Spring Symposium South West Catalysis Society, Houston University, Houston, USA, 28. 04. 2017.
      13. Support effects in oxide catalysis - C-H bond activation by vanadia/ceria comared to vanadia/silica
        Chemisty Colloquium, Houston University, Houston, USA, 27. 04. 2017.
      14. Ab initio free energy calculations for adsorption and reactions in nanoporous systems
        Department of Chemistry Seminar, Rice University, Houston, USA, 26. 04. 2017.
      15. Ab initio free energy calculations for molecule-surface interactions
        Suncat Seminar, Stanford University, Stanford, USA, 05. 04. 2017.
      16. Computational Catalysis - Rigor and relevance
        Catalytic materials from molecular insights, ACS Spring Meeting, San Francisco, USA, 02. - 06. 04. 2017.
      17. Hydroxyl groups on metal oxide surfaces and clusters
        International Symposium of the CRC 1109 "Metal Oxide - Water Systems", Erkner, 19. - 22. 02. 2017.
      18. Ab initio simulation of adsorption and reactions in nanoporous systems
        Charles University, Center of Advanced Materials, Prague, Czech Republic, 08. 02. 2017.
      19. Oxygen Defects and the Reactivity of Ceria
        33. Jahrestagung Schweizerische Arbeitsgemeinschaft Oberflächen und Grenzflächen, Fribourg, Schweiz, 26. - 27. 01. 2017.
      20. Alle Quantenchemie ist Problemlösen
        Gedenkkolloquium für Reinhart Ahlrichs, Karlsruhe, 16. 01. 2017.
Back to top.

2016

      1. Computational Catalysis: Rigor and Relevance
        24th Solvay Conference on Chemistry, Brussels, Belgium, 19. - 22. 10. 2016.
      2. Different C-H Bond Activation Mechanisms on Solid Oxide Catalysts
        Chemical Engineeting and Material Science Seminar, Universtiy of Minnesota, USA, 13. 10. 2016.
      3. Different C-H Bond Activation Mechanisms on Solid Oxide Catalysts
        CBE Seminar at the University of Wisconsin-Madison, USA, 11. 10. 2016.
      4. Support Effect in Oxide Catalysis: C-H Bond Activation on Vanadia/Ceria Compared to Vanadia/Silica
        CSE-Seminar, Argonne National Laboratory, USA, 10. 10. 2016.
      5. Ab initio studies on gas adsorption and separation by metal-organic frameworks
        Ipatieff Lecture, CCSS Northwestern University, Evanston, USA, 04. 10. 2016.
      6. Different C-H Bond Activation Mechanisms on Solid Oxide Catalysts
        Physical Chemistry Seminar at the University of Illinois, Urbana-Champaign, USA, 30. 09. 2016.
      7. Ab initio quantum chemistry for understanding acid catalysis by zeolites
        UOP Research, Des Plaines, USA, 27. 09. 2016.
      8. Thirty five years of ab initio studies for understanding zeolite catalysis
        NRSC-Catalysis symposium "Mechanisms in heterogeneous catalysis", Heeze, Netherlands, 08. - 09. 09. 2016.
      9. Thirty five years of ab initio studies for understanding zeolite catalysts
        CP-Department Seminar, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Schloss Ringberg, 05. 09. 2016.
      10. Ab initio free energy calculations with chemical accuracy for molecule-surface interactions
        Conference "Theory and Applications of Computational Chemistry - TACC 2016", Seattle, USA, 28. 08. - 02. 09. 2016.
      11. Ab initio free energy calculations with chemical accuracy for molecule-surface interactions
        16th International Conference on Theoretical Aspects of Catalysis (ICTAC), Zakopane, Poland, 19. - 23. 06. 2016.
      12. What has been expected from quantum chemistry for zeolite research and what has been achieved 35 years later?
        Tagung "Materialforschung in Deutschland - Heute für morgen", Weinheim, 17. 06. 2016.
      13. Different C-H Bond Activation Mechanisms on Solid Oxide Catalysts
        70th anniversary National Institut of Chemistry, Ljubljana, Slovenia, 07. - 08. 06. 2016.
      14. Die Aufklärung der atomaren Struktur komplexer oxidischer Festkörper - Zusammenwirken von Quantenchemie und Experiment
        GDCh-Kolloquium im Ortsverband Augsburg, 30. 05. 2016.
      15. Oxygen defects and the reactivity of ceria
        International FOXSI Conference, Vienna, Austria, 23. - 25. 05. 2016.
      16. Die Reaktivität von Ceroxid und dessen Rolle in Katalysatorsystemen
        GDCh-Kolloquium am Physikalisch-Chemischen Institut der Justus-Liebig-Universität Gießen, 17. 05. 2016.
      17. Support Effect in Oxide Catalysis:C-H Bond Activation on Vanadia/Ceria Compared to Vanadia/Silica
        Francois Gault Lecture (Turkey) - 6th National Catalysis Conference, Bursa, Turkey, 27. - 30. 04. 2016.
      18. Ab intio free energy calculations with chemical accuracy for molecule-surface interactions
        9th Brazilian-German Workshop, Maresias, Brazil, 10. - 15. 04. 2016.
      19. C-H bond activation by transition metal oxides. Atomistic understanding of support effects
        Faraday Discussions, London, UK, 04. - 06. 04. 2016.
      20. C-H bond activation by transition metal oxides. Atomistic understanding of support effects
        Francois Gault Lecture (Turkey) - 49. Jahrestreffen Deutscher Katalytiker, Weimar, 16. - 18. 03. 2016.
      21. Oxidative coupling of methane: Active sites and mechanisms
        Symposium "Catalytic Materials for Methande Conversion" at the 251st ACS Spring National Meeting, 13. - 17. 03. 2016.
      22. Ab initio free energy calculations with chemical accuracy for molecule - surface interactions
        Symposium on Atomic Cluster and Surface Physics (SASP), Davos, Switzerland, 09. 02. 2016.
      23. Adsoption und Aktivierung von Molekülen in Mikroporen - Zeolithe und metallorganische Gerüstverbindungen
        GDCh-Kolloquium, Otto-von-Guericke-Universität Magdeburg, 04. 02. 2016
      24. Ab initio free energy calculations with chemical accuracy for large chemical systems
        Kolloquium zur Theoretischen Chemie, Philipps Universität Marburg, 26. 01. 2016.
Back to top.

2015

      1. Speicherung, Separation und Aktivierung von Methan - Atomistisches Verständnis
        GDCh-Kolloquium, Universität Potsdam, Insitut für Chemie, 07. 12. 2015.
      2. Struktur und Reaktivität von Metalloxidclustern als Modelle für feste Katalysatoren
        GDCh-Kolloquium, Technische Universität Kaiserslautern, Fachbereich Chemie, 17. 11. 2015.
      3. How do we know where the atoms are?
        Symposium "Chemistry: The Central Science", Jerusalem, Israel, 10. 11. 2015.
      4. Molecule-Surface Interactions in Zeolite Catalysis
        GDCh-Kolloquium, Fakultät für Chemie und Mineralogie, Universität Leipzig, 05. 11. 2015.
      5. Ab initio free energy calculations with chemical accuracy for molecule-surface interactions
        Physical and Theoretical Chemistry Department, Oxford University, UK, 29. 10. 2015.
      6. Chemistry research behind the wall - and after its fall
        Oxford University German Society, Oxford, UK, 28. 10. 2015.
      7. Ab initio free energy calculations with chemical accuracy for molecule-surface interactions
        CCSS Ipatieff seminar, Northwestern University, Evanston, USA, 08. 10. 2015.
      8. Different C-H Bond Activation Mechanisms on Solid Oxide Catalysts
        Catalysis Club of Chicago, Chicago, USA, 05. 10. 2015.
      9. Molecule-surface interactions: Vibrational properties and accurate free energies
        CP-workshop, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Schloss Ringberg, 23. 09. 2015.
      10. Structure and reactivity of two-dimensional zeolites
        Workshop on Layered Materials, Trest, Czech Republic, 17. 09. 2015.
      11. Ab initio free energy predictions with chemical accuracy for molecule-surface interactions
        Conference on Physical, Theoretical and Computational Chemistry, Catania, Italy, 14. 09. 2015.
      12. Ab initio free energy predictions for gas adsorption and separation in nanoporous materials
        Foundations of Molecular Modeling and Simulation (FOMMS) conference 2015, Portland, USA, 16. 07. 2015.
      13. Microporous catalysts
        Royal Society Discussion Meeting "Catalysis improving society", London, UK, 09. 06. 2015.
      14. Ab initio free energy calculations with chemical accuracy for molecule - surface interactions
        Symposium of the Theoretical Chemistry Center, Tsinghua University, Beijing, China, 31. 05. 2015.
      15. Ab initio free energy calculations with chemical accuracy for molecule - surface interactions
        Annual Symposium, Lise Meitner Minerva Center for Computational Quantum Chemistry, Tel Aviv University, 03. 05. 2015.
      16. C-H bond activation by transition metal oxides. Atomistic understanding of support effect
        Rideal 2015 Conference, Berlin, 26. 03. 2015.
      17. Support effect in oxide catalysis: Methanol oxidation on vanadia/ceria compared to vanadia/silica
        Surface Chemistry and Catalysis on Oxides, 249th ACS Meeting, Denver USA, 23. 03. 2015
      18. Ab initio Simulation of Adsorption Isotherms for Gases and Gas Mixtures in Porous Media
        Design of Materials and Chemical Processes, 249th ACS Meeting, Denver, USA, 22. 03. 2015
      19. Ab initio free energy calculations with chemical accuracy for molecule-surface interactions
        Seminar, University of Colorado, Boulder, USA, 19. 03. 2015.
      20. Ab initio free energy calculations with chemical accuracy for molecule-surface interactions
        Comenius University, Bratislava, Slovakia, 17. 02. 2015.
      21. Storage and Activation of Methane - Atomistic Understanding from Accurate ab Inito Energies
        International Symposium on Catalytic Carbon and Hydrogen Management (ISCCHM), KAUST Catalysis Center, Thuwal, Saudi Arabia, 02. 02. 2015.
      22. Design of nanoporous materials for storage and separation of energy related small molecules: Ab initio prediction of isotherms
        3rd International Symposium on Chemistry for Energy Conversion and Storage (ChemEner2015), Berlin, 20. 01. 2015.
Back to top.

2014

      1. Storage and Activation of Methane - Atomistic Understanding from Accurate ab Inito Energies
        CRC Symposium, Stockholm, 30. – 31. 10. 2014.
      2. Molecule Surface Interactions in Heterogeneous Catalysis
        Münchner Chemische Gesellschaft, TU München, 28. 10. 2014.
      3. Ab initio free energy calculations with chemical accuracy for large systems
        WATOC conference, Santiago de Chile, 05. - 10. 10. 2014.
      4. Oxygen defects and the reactivity of ceria
        CP-Workshop, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Schloss Ringberg, 18. 09. 2014
      5. Atomistic Understanding of Catalytic C-H Bond Activation - Oxidative Coupling of Methane
        Seminar at the Ohio State University, Columbus, USA, 16. 09. 2014.
      6. Atomistic Understanding of Catalytic C-H Bond Activation - Oxidative Coupling of Methane
        Tri-State Catalysis Society Symposium, Louisville, USA, 15. 09. 2014.
      7. C-H bond activation on solid oxides - mechanisms and catalysts
        Workshop “From the Chemical Bond to the Chemical Plant. Computation and Material Challendes in gas conversion technologies”, Bangalore, Indien, 27. 08. 2014.
      8. Chemical Accuracy for Molecule-Surface Interactions: Ab Initio Energies and Entropies
        Frontiers in Catalysis and Engineering Sciences Seminar, Pacific Northwest National Laboratory, Richland, USA, 15. 08. 2014.
      9. Twenty-five years of TURBO research on catalysts and catalysis
        Festkolloquium: 25 Jahre Turbomole (1989 – 2014), KIT Karlsruher Institut für Technologie, 25. 07. 2014.
      10. Oxygen defects and the reactivity of ceria
        Workshop "Cerium Dioxide in Catalysis", Udine, Italy, 11. - 14. 07. 2014.
      11. Ab initio free energy calculations with chemical accuracy for molecule - surface interactions
        6th Modeling and Design of Molecular Materials Conference 2014, Kudowa Zdrój, 29. 06. – 03. 07. 2014.
      12. Structure and reactivity of metal oxide clusters compared to solid catalysts
        Bunsen-Diskussionstagung, Ulm, 07. – 09. 04. 2014.
      13. Adsorption and Activation of Small Molecules on MgO surfaces
        Department of Chemistry IFM, University of Torino, 06. 03. 2014.
      14. Adsorption and Activation of Small Molecules on MgO surfaces
        Department of Earth and Environmental Sciences, University of Milan-Bicocca, 04. 03. 2014.
      15. Die Notwendigkeit von Höchstleistungsrechnern zur Lösung chemischer Probleme: Erfolge in der Katalyseforschung
        Wissenschaftliches Programm, Feierliche Einweihung des Hochleistungsrechnersystems „HLRN-III“, Leibniz Universität Hannover, 16. 01. 2014.
Back to top.

2013

      1. Activation of CH4, O2, CO on MgO Surfaces
        Winter Event, UK Catalysis HUB, Abington, UK, 11. 12. 2013.
      2. Atomistic Understanding of Molecule-Surface Interactions
        Humboldt-Kolleg “Research-Excellence”, Sofia, Bulgarien, 06. 12. 2013.
      3. Zeolites structures and their catalytic activity – quantum chemistry in concert with experiments
        Department of Chemistry, Sofia University, Sofia, Bulgarien, 04. 12. 2013.
      4. C-H bond activation by solid oxides – mechanisms and catalysts
        PIRE-ECCI Seminar, University of California, Santa Barbara (USA), 28. 10. 2013.
      5. Oxygen defects and the properties of oxides
        CECAM Workshop „Functional Oxides“, Bremen, 16. 10. 2013.
      6. Density functional theory and beyond – What can we learn for reactions of solid surfaces with water?
        SPP Solar Fuels Summer School, Ellwangen, 09. 10. 2013.
      7. C-H bond activation by solid oxides – mechanisms and catalysts
        Special lecture, 2013 TCO Invitational Lecture Series, UOP, Chicago (USA), 04. 10. 2013.
      8. Activation of O2, CO and CH4 on Defective MgO Surfaces
        CP-Abteilungsworkshop, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Hasenwinkel, 26. 09. 2013.
      9. How do we know where the atoms are?
        Miller Institute Luncheon Lectures, University of California, Berkeley (USA), 17. 09. 2013.
      10. Chemical Accuracy for Molecule-Surface Interactions
        Head-Gordon Group Seminar, University of California, Berkeley (USA), 13. 09. 2013.
      11. Structure and reactivity of metal oxide clusters – quantum chemistry in concert with experiments
        Physical Chemistry Seminar, University of California, Berkeley (USA), 03. 09. 2013.
      12. Chemical Accuracy for Molecule-Surface Interactions
        Workshop „Intermolecular Interactions: New Challenges for ab initio Theory”, Telluride (USA), 17. 07. 2013.
      13. C-H bond activation by solid oxides mechanisms and catalysts
        Keynote-Lecture, 7th World Congress on Oxidation Catalysis, Saint Louis (USA), 10. 06. 2013.
      14. Activation of O2, CO and CH4 on Defective MgO Surfaces
        Keynote-Lecture, 23rd North American Meeting of the North American Catalysis Society, Louisville (USA), 06. 06. 2013.
      15. Quantum-mechanical modeling - Insight into the atomic details of chemical systems
        Humboldt-Conference “Chemistry and Life”, Poltava (Ukraine), 17. 05. 2013.
      16. Stability and migration barriers of small vanadium oxide clusters on the CeO2(111) surface studied by density functional theory
        Faraday Discussion 162, Berlin, 11. 04. 2013.
      17. Atomistic understanding of heterogeneous catalysis: C-H bond activation
        Konferenz „Technologie für die Zukunft“, Karlsruher Institut für Technologie (KIT), Karlsruhe, 21. 03. 2013.
      18. Storage and activation of hydrocarbons - ab initio approach
        Joint Meeting of UniCat and Northwestern University (Evanston, USA), Freie Universität zu Berlin, Berlin, 18. 03. 2013.
      19. Atomistic understanding of heterogeneous catalysis - C-H bond activation
        Institute of Chemical Research of Catalonia (ICIQ), Tarragona (Spanien), 15. 03. 2013.
      20. Storage and activation of methane - ab initio approach
        Institut für Polymerforschung Helmholtz-Zentrum, Institutionskolloquium, Teltow, 27. 02. 2013.
      21. Towards Chemical Accuracy for Molecule-Surface Interactions
        53rd Sanibel Meeting, St. Simons‘ Island, GA, 17. 02. 2013.
      22. Storage and activation of methane – ab initio approach
        University of Georgia, Athens, Coulson-Lecture, 15. 02. 2013.
      23. Atomare Strukturen von Metalloxiden niedriger Dimension – "intelligent design" oder Evolution?
        TU Ilmenau, Kolloquium Chemie/Physik, 29. 01. 2013.
Back to top.

2012

      1. Storage and activation of methane – ab initio approach, Seminar, Department of Chemistry, University of Minnesota, 16. 11. 2012.
      2. Atomistic understanding of heterogeneous catalysis - C-H bond activation
        German-Russian Scientific Symposium "Chemistry Shaping the Future", Moskau, 08. 11. 2012.
      3. Atomistic understanding of heterogeneous catalysis by oxides - quantum chemistry in concert with experiment
        GDCh-Kolloquium Universität Siegen, 23. 10. 2012.
      4. C-H Bond Activation by Solid Oxides - Mechanisms and Catalyst Activity
        Workshop, Department of Chemical Physics, Fritz-Haber-Institut, Groß-Dölln, 21. 09. 2012.
      5. Selective oxidation by solid oxids - mechanisms and catalysts
        Conference "Catalysis in Organic Synthesis" 2012, Moskau, 18. 09. 2012.
      6. Molecule surface interaction energies with chemical accuracy: Hybrid QM:QM Calculations
        5-th MDMM Conference, Wroclaw, 12. 09. 2012.
      7. Selective oxidation by solid oxides - mechanisms and catalysts, Keynote Lecture,
        15th International Catalysis Conference, München, 04. 07. 2012.
      8. Towards Predictions of Energies and Free Energies for Molecule-Surface interactions with Chemical Accuracy
        ICTAC 14, Vlissingen, Netherlands, 26. 06. 2012.
      9. Storage and activation of methane – ab initio approach
        Donostia International Physics Center, San Seban"stian, 22. 05. 2012.
      10. Ab inito predictions of adsorption of small energy-relavant molecules in nanoporous materials
        German-Russian Conference on Fundamentals and Applications of Nanoscience, Freie Universität Berlin, 19. 05. 2012.
      11. Atomistic understanding of heterogeneous catalysis by oxides - quantum chemistry in concert with experiment
        Heilbronner-Hückel-Lecture, Lausanne, 20. 04. 2012.
      12. C-H bond activation by metal oxides in the gas phase and on solid surfaces
        Heilbronner-Hückel-Lecture, Fribourg, 19. 04. 2012.
      13. Zeolites and their catalytic activity - quantum chemical results
        Heilbronner-Hückel-Lecture, Basel, 18. 04. 2012.
      14. Storage and activation of methane - ab initio approach
        Heilbronner-Hückel-Lecture, Zürich, 17. 04. 2012.
      15. Ab initio modelling of solid oxid catalysts and catalytic reactions
        HPC Workshop, University College London, 29. 03. 2012.
      16. Different types of C-H bond activation by metal oxide catalysts
        243rd ACS meeting San Diego, 26. 03. 2012.
      17. C-H bond activation by different types of metal oxide catalysts
        44th Annual Polish Colloquium on Catalysis, Cracow, Poland, 14. - 15. 03. 2012.
      18. Atomistic understanding of heterogeneous catalysis by metal oxides: C-H bond activation
        Paul Ratnasamy Endowment Lecture in Catalysis, National Chemical Laboratory, Pune, Indien, 06. 03. 2012.
      19. Atomistic understanding of heterogeneous catalysis - Quantum chemistry in concert with experiment
        27th Workshop "Novel Materials and superconductors", TU Wien, Universitätssportheim Planneralm, 11. - 18. 02. 2012.
Back to top.

2011

      1. Struktur und Reaktivität von Zeolithen - Quantenchemische Untersuchungen
        Kolloquium,Institute of Geological Sciences, Free Univeristy Berlin, 01.12. 2011.
      2. Storage and Activation of Methane - Ab initio Approach
        Marie Sk?odowska-Curie Symposium on Foundations of Physical Chemistry, Copernicus Center, Warszawa, Poland, 18. - 19. 11.2011.
      3. Quantenmechanische Modellierung - Einblicke in die atomaren Details komplexer chemischer Systeme
        Einweihung des Hörsaalgebäudes auf dem Campus Heide-Süd, Martin-Luther-Universität Halle-Wittenberg, 14.10.2011.
      4. Atomistic understanding of heterogeneous catalysis - Quantum chemistry in concert with experiment
        XIX Mendeleev Congress, Volgograd, Russia, 25. - 30.09.2011.
      5. Binding energies of organic molecules on different types of surfaces
        10th Central European Symposium on Theoretical Chemistry, Torun, Poland, 25. - 28.09.2011.
      6. Ab initio prediction of adsorption in metal-organic frameworks - successes and (current) limits together with K. Sillar and A. Mavrantonakis
        Nanoporous Materials Genome Center, Minnesota, 20. - 21.09.2011.
      7. Catalytically active metal oxides in different environments. Quantum chemical approach
        ISHHC XV - International Symposium on Homogenous and Heterogeneous Catalysis, Freie Universität Berlin, 11. - 16.09.2011.
      8. Occupation of Ce-f states in defective CeO2 and mixed CeO2/VO2 gas phase clusters - DFT compared to experiment
        Ninth Triennial Congress of the World Association of Theoretin"cal and Computational Chemists WATOC, Santiago de Compostela, Spain, 17. - 22.07.2011.
      9. Defect formation in ceria and its special role as support for selective oxidation catalysts
        "Theoretical Modelling of Materials" WATOC Satellite Meeting, Barcelona, Spain, 13. - 15.07.2011.
      10. Quantum Chemistry and wave function based methods
        DFT and beyond - Hands-on Tutorial Workshop 2011, Berlin, 12. - 21.07.2011.
      11. Quantum Chemistry of Oxides: Clusters, Surfaces, Catalysts
        Frontiers in InterfacE Science: Theory and Experiment (FIESTAE) - Wissenschaftliches Geburtstagssymposium Prof. Freund und Prof. Scheffler, Berlin, 29.06. - 01.07.2011.
      12. Defect formation in ceria and its special role as support for selective oxidation catalysts
        CECAM Workshop "Understanding Structure and Functions of Reducible Oxide Systems - A Challenge for Theory and Experiment", Zaragoza, Spain, 20. - 23.06.2011.
      13. Ab initio predictions of adsorptions and reactions in metal organic frameworks - successes and limits
        Heraeus-Seminar "Energy Materials by Neutrons and Synchrotron Radiation", Bad Honnef, 08. - 11.05.2011
      14. The Support effect and the chemical composition and structure space of solid oxide catalysts
        Workshop on Material Design in Chemical Compound Space, Los Angeles, USA, 02. - 06.05.2011
      15. Aktive Zentren und die Reaktivität von Zeolithkatalysatoren
        GDCh-Vortrag, Technologie- und Gründerzentrum Bitterfeld-Wolfen, 11.04.2011
      16. The support effect on vanadia catalysts for selective n"oxidation - DFT compared to experiment
        7th Brazilian/German Workshop on Applied Science, Búzios - RJ, Brazil, 03. - 08.04.2011
      17. Hydrocarbon Synthesis and Conversion by Zeolite Catalysts: Accurate Predictions by Quantum Chemistry
        Acid/Base and Zeolite Catalysis, 241st ACS Meeting and Exhibition, Anaheim, USA, 27. - 31.03.2011
      18. C-H bond activation by different types of metal oxide catalysts
        ACS Award for Creative Invention: Symposium in Honor of Jeffery Bricker, 241st ACS Meeting and Exposition, Anaheim, USA, 27. - 31.03.2011
      19. C-H Bond Activation by Oxides
        Symposium on Size Selected Clusters S3C, Davos, Switzerland, 20. - 25.03.2011
      20. Structure and reactivity of metal oxides: gas phase, clusters, thin films, single crystals and supported catalysts
        Joint International Symposium of CRC 546 and the Cluster of Excellence UniCat "Activation of Small Molecules - Gas Phase Clusters, Molecular Catalysts, Enzymes and Solid Materials", Erkner, 20.02. – 23.02.2011
Back to top.

2010

      1. Structure and Reactivity of Oxides: Comparison of nanoclusters and bulk materials
        First German-Russian symposium on nanomaterials - New horizons, Moskau, Russia, 01.11. – 03.11.2010
      2. Understanding the Reactivity of Zeolite Catalysts - Quantum Chemistry and Experiments in Concert
        The Lawrence J. Schaad Lectureship in Theoretical Chemistry, Vanderbilt University, Nashville, USA, 23.09.2010
      3. n" Ab initio prediction of hydrogen storage in microporous materials
        XII Brijuni Conference "Sustainable energy sources", Brijuni Island, Croatia, 30.08. – 03.09.2010
      4. Li/MgO as Catalyst for Oxidation Coupling of Methane - What Makes It Work?
        UniCat-NWU Annual Scientific Meeting, Northwestern University, Evanston, USA, 19.08. – 20.08.2010
      5. Zeolites and metal-organic frameworks: Quantum chemical studies on adsorption and catalysis
        GDCh-Kolloquium, Stuttgart,15.07.2010
      6. Chemical accuracy for the adsorption and reaction of organic molecules on oxide surfaces ?
        13th International Conference on Theoretical Aspects of Catalysis, Matsushima Ichinobo Hotel, Japan, 21. – 25.06.2010
      7. C-H bond activitation by metal oxide catalysts: energy of hydrogenation as reactivity parameter
        Irsee V– Symposium on New Insights into Selective Heterogeneous Oxidation Catalysis, Irsee, 10.– 13.06.2010
      8. Quantenmechanische Modellierung - Einblicke in die atomaren Details chemischer Systeme
        IV. Alumni- und Graduiertentag der Fachgruppe Chemie 2010, Universität Bayreuth, 04.06.2010
      9. Ab initio prediction of isotherms for adsorption of small molecules in MOF and related materials
        CECAM Workshop "Gas separation and gas storage using porous materials", Lausanne, 17. – 19.05.2010
      10. MP2 results for the adsorption and reaction of organic molecules on oxide surfaces
        Conference "First Principles Quantum Chemistry 2010", Bad Herrenalb 14.–17.04.2010.
      11. Structure n"and reactivity of oxids - quantum mechanics and experiments in concert
        Conference "Experiments and Modelling in the Science of Polar Materials", Mansfield College, Oxford 12.–14.04.2010.
      12. Towards chemical accuracy for energy profiles in heterogeneous catalysis
        Symposium "High-level quantum chemistry meets in Lodz", TU Lodz, 30.03.2010.
      13. Interaction of hydrocarbons with and activation of C-H bonds on oxide surfaces
        239th American Chemical Society National Meeting & Exhibition, San Francisco, 21.03.2010.
      14. C-H activation by (transition) metal oxides
        Second Russian-German Seminar on Catalysis, Kloster Seeon, 15.03.2010.
      15. Selective oxidation of C-H bonds by vanadium oxides-clusters in the gas phase and supported on SiO2 and CeO2
        International Symposium on Theoretical and Computational Chemistry, MPI für Kohlenforschung Mühlheim, 02.03.2010.
      16. Adsorption of H2 and CH4: computational and experimental data
        NIS Kolloquium "MOFs: recent results and perspectives", Turin, 11.02.2010.
      17. Untersuchung der Struktur und Reaktivität fester Katalysatoren mit quantenchemischen Methoden
        Kolloquium Universität Bremen, 04.02.2010.
Back to top.

2009

      1. C-H Activation by Transition Metal Oxides - from Gas Phase Clusters to Supported Catalysts
        Computational Chemistry Symposium, Lise Meitner and Fritz Haber n"Minerva Centers, Hebrew University Jerusalem, Jerusalem/Israel, 10.12.2009.
      2. Hybrid MP2:DFT Calculations for Binding and Reaction Steps in Catalysis
        International Schulich Mini-Symposium "Frontiers in Computational Chemistry. Bridging Chemistry and Biology", Technion Israel Institute of Technology, Haifa/Israel, 08.12.2009.
      3. Struktur und Reaktivität von Übergangsmetalloxiden: Von Gasphasenclustern zu Festkörperkatalysatoren
        GDCh-Kolloquium, Hannover, 26.11.2009.
      4. Transition Metal Oxides - from Gas Phase Clusters to Supported Catalysts
        GDCh- Kolloquium, Ulm, 05.11.2009.
      5. C-H Activation by Transition Metal Oxides - from Gas Phase Clusters to Supported Catalysts
        GDCh-Kolloquium, Erlangen, 29.10.2009.
      6. Quantenchemische Untersuchungen zur Struktur und Reaktivität von Zeolith-katalysa-toren und Metall-Organischen Gerüstverbindungen (MOF)
        GDCh-Kolloquium, Hamburg, 22.10.2009.
      7. Quantenmechanische Modellierung - Einblicke in die atomaren Details chemischer Systeme
        Hauptvortrag bei der Jahresversammlung 2009 der Leopoldina, Computer-modelle in der Wissenschaft - zwischen Analyse, Vorhersage und Suggestion, Halle (Saale), 02. – 04.10.2009.
      8. Adsorption and Reaction Steps in Nano-Porous Systems - Accurate Prediction by Quantum Chemistry and Molecular Statistics
        3rd International Symposium on Advanced Micro- and Mesoporous Materials, Albena Resort Varna/Bulgarien, 06. – 07.09.2009.
      9. Heterogeneous Catn"alysis Studien by Hybrid QM:QM and QM:MM Methods
        13th International Congress of Quantum Chemistry, Invited Lecture, Helsinki/Finnland, 22. – 25.06.2009.
      10. Adsorption and Reaction Steps in Nanoporous Systems - Accurate Prediction by Quantum Chemistry and Molecular Statistics
        Keynote Lecture, 21st North American Catalysis Society Meeting, San Francisco/USA, 07.06. – 09.06.2009.
      11. Adsorption and Reaction Steps in Nanoporous Systems - Accurate Prediction by Quantum Chemistry and Molecular Statistics
        Catalysis from First Principles, Wien/Österreich, 25. – 28.05.2009.
      12. Hybrid MP2:DFT and DFT+Dispersion Calculations for Molecules-Surface Interactions
        Kolos-Award-Lecture, Universität Warschau/Polen, 19.05.2009.
      13. Oxides as Catalysts - from Gas Phase Clusters to Solid Materials
        Kolos-Award-Lecture, Universität Warschau/Polen, 18.05.2009.
      14. Quantenchemische Untersuchungen zur Struktur und Reaktivität von Zeolith-katalysa-toren und Metall-Organischen Gerüstverbindungen (MOF)
        GDCh-Kolloquium, Köln, 12.05.2009.
      15. Ab Initio Prediction of Isotherms for Adsorption of Small Molecules in Metal Organic Frameworks
        Invited Speaker, BASF Ludwigshafen, 06.05.2009.
      16. Structure and Reactivity of Metal Oxide Clusters in the Gas Phase - Models for Catalyst
        Institutskolloquium, Max-Planck-Institut für Quantenoptik, Garching, 05.05.2009.
      17. Adsorption and Reaction Steps in Nanoporous Systems: Accuratn"e Predictions by Quantum Chemistry and Molecular Statistics
        Seminar Theory in Catalysis, ENS Lyon/Frankreich, 27.04.2009.
      18. Computational Studies on Metal Oxides Compared to Experiment: Surfaces, Thin Films, Interfaces
        Laboratoire de Physico-Chimie des Surfaces CNRS-ENSCP, École Nationale Supérieure de Chimie de Paris/Frankreich, 06.04.2009.
      19. Structure and Reactivity of Supported Transition Metal Oxides
        Laboratoire de Reactivite de Surface, Univ. Pierre & Marie Curie Paris/Frankreich, 16.03.2009.
      20. Quantum Mechanical Studies on Transition Metal Oxides - from Gas Phase Clusters to Solid Catalysts
        Laboratoire de Chimie Theorique, Univ. Pierre & Marie Curie Paris/Frankreich, 11.03.2009.
      21. Molecule Surface Interactions I and II
        Workshop on Theoretical Chemistry, Mariapfarr/Österreich, 16. – 20.02.2009.
      22. Structure and Reactivity of Oxides: Gas Phase Species, Surfaces, thin Films, Supported Catalysts
        International Workshop on Computation in Catalysis, Catalysis Research Center TU München, München, 07. – 09.01.2009.
Back to top.

2008

      1. Structure and Reactivity of Transition Metal Oxides: From Gas Phase Clusters to Solid Catalysts
        James-Franck Symposium 2008, Jerusalem/Israel, 17.11.2008.
      2. Atomistic Simulations with Quantum Chemistry at the Nano-Scale: Adsorption and Catalytic Reactions in Nanoporousn" Systems
        1st NanoThailand Symposium 2008, Bangkok/Thailand, 6.11. – 8.11.2008
      3. Metal Oxides: Surfaces, Thin Films, Interfaces
        IBM Forum Zürich - Research, Industry Solutions Lab (ISL), Zürich/Schweiz, 30. – 31.10.2008.
      4. What did I learn from Rudolf Zahradnik? – Three short stories
        Symposium zu Ehren von Rudolf Zahradnik, Prag/Tschechien, 17.10. – 19.10.2008
      5. Thin Films and Surfaces of Metal Oxides as Supports for Catalytically Active Species: Merits and Limits of DFT
        COST-D41 Meeting, Barcelona/Spanien, 16.10. – 17.10.2008.
      6. A Theoretical Perspective on TMI Coordination and Catalysis
        Symposium in honour of Prof. R. Schoonheydt, Katholieke Universiteit Leuven/Belgien, 30.09. – 01.10.2008.
      7. Accurate Energies of Transition State Structures and Intermediates by Hybrid MP2:DFT and DFT+Disp Calculations
        Invited Lecture, WATOC 2008, Sydney/Australien, 14.09. – 19.09.2008.
      8. Structure and Reactivity of Metal Oxides: Gas Phase Clusters Compared to Solid Catalysts
        Latsis Symposium "Intramolecular Dynamics, Symmetry and Spectroscopy", ETH Zürich, Zürich/Schweiz, 06.09. – 10.09.2008.
      9. Structure and Reactivity of thin Oxide Films on Metal Substrates
        Workshop „Surface and Interfaces Processes at the Molecular Level“, Lucca/Italien, 17.08. – 23.08.2008.
      10. Quantum Mechanical Studies on Transition Metal Oxide and Zeolite Catalysts
        Current Trends in Theoretical Chemistry V, Jagiellon"nian University, Kraków/Polen, 06.07. – 10.07.2008.
      11. Heterogene Katalyse und aktive Zentren - quantenchemische Beiträge
        Mathematisch-naturwissenschaftliche Klasse der Berlin-Brandenburgischen Akademie der Wissenschaften, 04.07.2008.
      12. Hydrocarbon Reactions in Zeolites by Hybrid QM/QM and QM/MM Methods
        Modeling and Design of Molecular Materials 2008, Wroclaw University of Technology, Piechowice/Polen, 23.06. – 28.06.2008.
      13. Structure and Reactivity of Oxides: Gas Phase Species, Surfaces, Thin Films, Supported Catalysts
        5th UC Symposium on Surface Science and its Applications, California NanoSystems Institute, University of California, Santa Barbara/USA, 18.06. – 20.06.2008.
      14. Structure and Reactivity of Supported Transition Metal Oxides
        Plenary Lecture, IDECAT Conference "Concepts, Complexity and Diversity in Catalysis", Porquerolles/Frankreich, 31.05. – 5.06.2008.
      15. Accurate Energetics of Transition Structures and Intermediates by Hybrid MP2:DFT and DFT+Disp Calculations
        CECAM Workshop "Accurate Energetics of Condensed Matter with Quantum Chemistry", Lyon/Frankreich, 26.05. – 29.05.2008.
      16. Structure and Reactivity of Oxide Clusters and Thin Films in Comparison to Solid Catalysts
        Seminar at School of EPS - Chemistry, Heriot- Watt University, Edinburgh/GB, 14.05. – 15.05.2008.
      17. Structure and Reactivity of Vanadium Oxides: Gas Phase Species, Nanoclusters, Supported Catalysts
        Plenary Lecture, 6Th International Symposium on Group Five Elements, Poznan/n"PL, 07.05. – 10.05.2008.
      18. Mixed Quantum/Classical Approaches to Chemically Active Nanoporous Systems
        Fortschrittsbericht auf der 107. Hauptversammlung der Deutschen Bunsen-Gesellschaft für Physikal. Chemie, Saarbrücken, 01.05. – 03.05.2008.
      19. Elementary Steps of Hydrocarbon Reactions in Acidic Zeolites: Progress with Quantum Chemical Modelling
        Symposium Zeolite Catalysis for Green Chemistry in Synthesis of Chemicals and Fuels: 235th ACS National Meeting, New Orleans/USA, 06. – 08.04.2008.
      20. Activation of C-H Bonds by Solid Transition Metal Oxide Catalysts
        George A. Olah Award in Hydrocarbon or Petroleum Chemistry: Symposium in Honour of Israel Wachs, 235th ACS National Meeting, New Orleans/USA, 06. – 08.04.2008.
      21. Catalytic Synthesis and Conversion of Hydrocarbons - Ab initio Studies of Elementary Steps
        UCSB-MPG Workshop, Lake Arrowhead/USA, 20.02.2008.
      22. Elementary Steps of Hydrocarbon Reactions in Zeolites - Progress with Quantum Chemical Modelling
        Seminar an der University of Southern California, Chemistry Department, Los Angeles/USA, 19.02.2008.
      23. C-H-Aktivierung durch Metalloxide: Gasphasenspezies, Nanocluster, feste Katalysatoren
        GdCh-Kolloquium, Ortsverband Unterfranken, Universität Würzburg, 17.01.2008.
Back to top.

2007

      1. Zeolite Modelling: Active Sites in Different Framework Structn"ures and in Different Crystallographic Positions Catalysts
        A Symposium to celebrate the 75th birthday of Sir John Meurig Thomas, Fitz-William-College, Cambridge/GB, 14. – 15.12.2007.
      2. Structure and Reactivity of Oxides and Silicates at the Atomic Level - Quantum Chemical Hybrid Approach
        NANOCEM workshop, Berlin, 4. – 5.12.2007.
      3. Insight into the Mechanism of C-H Bond Activation by Vanadium Oxide Catalysts from DFT Calculations Compared to Experiments
        "From Clusters to Catalysts – Transition Metals and Transition Metal Oxides", Symposium des SFB 546, Erkner, 28. – 31.10.2007.
      4. Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations: Hydrocarbons on Catalyst Surfaces
        Indo-German Conference "Modelling Chemical and Biological (Re)activity", Hyderabad/Indien, 26. – 29.09.2007.
      5. Structure and Reactivity of Oxide Catalysts
        43. Symposium für Theoretische Chemie, Saarbrücken, 16. – 20.09.2007.
      6. Structure and Reactivity of Oxide Clusters and Thin Films in Comparison to Solid Catalysts
        Symposium on Advanced Methods of Quantum Chemistry and Physics (SAMQCP), Torun/Polen, 02. – 06.09.2007.
      7. Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations: Organic Substrates on Catalyst Surfaces
        12. International Conference on the Applications of Density Functional Theory (DFT), Amsterdam/Niederlande, 26. – 30.08.2007.
      8. Zeolite Modelling - Active Sites in Nanoporous Environment
        Conference "Advances in the Chemistryn" and Physics of Complex Materials", University College London, London, 25. – 27.06.2007.
      9. Insight into the Mechanism of C-H Bond Activation by Vanaium Oxide Catalysts from DFT Calculations Compared to Experiments
        4. Irsee-Symposium "Selective Oxidation Catalysis", Irsee, 07. – 10.06.2007.
      10. Structure and Reactivity of Oxide Clusters and Thin Films in Comparison to Solid Catalysts
        Kolloquium der Physikalischen Chemie, ETH Zürich, Zürich/Schweiz, 22.05.2007.
      11. C-H-Aktivierung durch Übergangsmetalloxide: Gasphasenspezies, Nanocluster, feste Katalysatoren
        GDCh-Kolloquium, Ortsverband Bielefeld, 03.05.2007.
      12. Structure and Reactivity of Solid Catalysts - Quantum Chemical Approach
        Cardiff Easter Conference, Cardiff/GB, 02./03.04.2007.
      13. Structure and Reactivity of Transition Metal Oxides: From Gas Phase Clusters to Solid Catalysts
        Symposium on Size Selected Clusters, Brand/Österreich, 12. – 16.03.2007.
      14. Structure and Reactivity of Oxide Catalysts at the Nanoscale - Quantum Chemical Approach
        Thomas Young Centre, University College London, London/GB, 02.02.2007.
Back totop.

2006

      1. Structure and Reactivity of Solid Catalysts - Quantum Chemical Approach
        National Nanotechnology Center (NANOTEC), Bangkok/Thailand, 20.11.2006.
      2. Hybrid QM/MM and Qn"M/QM Calculations on Zeolite and Supported Oxide Catalysts
        1. Innovative Modeling Technology Consortium Meeting and Seminar, Scienomics, Paris/Frankreich, 06. – 07.11.2006.
      3. Structure and Reactivity of Metal Oxides: Small Gas Phase Species, Nanoclusters, Solid Catalysts
        International Conference of Computational Methods in Sciences and Engineering (ICCMSE), Chania (Kreta)/Griechenland, 27.10. – 01.11.2006.
      4. Treating Dispersion Effects in Extended Systems by Hybrid MP2: DFT Calculations: Hydrocarbons on Catalyst Surfaces
        Central European Symposium on Theoretical Chemistry (CESTC), Zakopane/Polen, 24. – 27.09.2006.
      5. Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations: Hydrocarbons on Catalyst Surfaces
        Workshop "Modelling and Design of Molecular Materials", University of Technology, Wroclaw/Polen, 10. – 15.09.2006.
      6. Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations: Protonation of Hydrocarbons in Zeolites
        Workshop "Catalysis from First Principles", Lyon, 11. – 14.09.2006.
      7. Structure and Reactivity of Solid Catalysts - Quantum Chemical Approach
        5th Tokyo Conference on Advanced Catalytic Science & Technology (TOCAT5), Tokio/Japan, 23. – 28.07.2006.
      8. Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT Calculations: Protonation of Hydrocarbons in Zeolites
        3rd Humboldt Conference on Computational Chemistry, Varna/Bulgarien, 24. – 28.06.2006.
      9. Structure and Reactivity of Metal On"xides: Small Gas Phase Species, Nanoclusters, Solid Catalysts
        GDCh-Kolloquium, Ortsverband Oldenburg, 22.06.2006.
      10. Oxides of Different Shape and Size: Clusters, Thin Films, Solid Catalysts
        Inauguration Workshop of MPG-CAS Partner Group "First-Principles Theory of High-Pressure Oxidation Catalysis", Dalian/China, 01. – 03.06.2006.
      11. Structure and Reactivity of Supported Transition Metal Oxide Catalysts – Quantum Chemical Contributions
        University College London, 23.05.2006.
      12. Structure and Reactivity of Transition Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
        Satellite Symposium of ICQC2006 "Large Molecular Systems", Institute for Molecular Science (IMS), Okazaki/Japan, 18. – 19.05.2006.
      13. C-H-Aktivierung durch Übergangsmetalloxide: Gasphasenspezies, Nanocluster, feste Katalysatoren
        GDCh-Kolloquium, Ortsverband Chemnitz, 27.04.2006.
      14. Structure and Reactivity of Transition Metal Oxides: From Gas Phase Clusters to Solid Catalysts
        Seminar der Abteilung Molekülphysik, Fritz-Haber-Institut der MPG, Berlin-Dahlem, 31.03.2006.
      15. Structure and Reactivity of Solid Catalysts - Quantum Chemical Contributions
        Netherlands’ Catalysis and Chemistry Conference (NCCC-VII), Noordwijkerhout/NL, 06. – 08.03.2006.
      16. Structure and Reactivity of Transition-Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
        2nd Århus Winter Meeting "Modern Trends in Chemistry", Århus/Dänemark, 20.01.2006. n"
      17. Structure and Reactivity of Transition-Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
        Universität Uppsala, Institut für Materialchemie, Uppsala/Schweden, 19.01.2006.
Back to top.

2005

      1. Hydrogen Bonds and Proton Transfer in Solid Catalysts and in Gas Phase Clusters
        Graduiertenkolleg 788 "Wasserstoffbrücken und Wasserstofftransfer", FU Berlin, 09.11.2005.
      2. Quantenchemische Untersuchungen zur katalytischen Funktion fester Säuren
        GDCh – Ortsverband Braunschweig, 31.10.2005.
      3. Computersimulation mit Ab initio-Methoden: Gasphasenspezies, Nanocluster, feste Katalysatoren
        Symposium der Dt. Bunsengesellschaft bei GDCH-Jahrestagung, Düsseldorf, 11. – 14.09.2005.
      4. Supported Thin Films and Clusters of Transition Metal Oxides - DFT Calculations on Structure and Reactivity
        Workshop der Abt. Chemische Physik des Fritz-Haber-Institutes der MPG "Nanoparticles an Oxide Surfaces", Ringberg, 04. – 09.09.2005.
      5. Protonated Water Clusters in Different Crystalline Environments Compared to the Gas Phase: Quantum Chemical Studies of Structures and Vibrational Spectra
        XVIth Conference on Horizons in Hydrogen Bond Research, Roskilde/Dänemark, 30.08. – 04.09.2005.
      6. Structure and Reactivity of Transition Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
        SFB 569 "Hierarchischn"e Strukturbildung und Funktion Organisch-Anorganischer Nanosysteme", Universität Ulm, 21.06.2005.
      7. Oxygen Vacancies in Vanadium Oxide Catalysts: Bulk Materials, Thin Films, Clusters
        Symposium "Selective Oxidation Catalysis", Irsee, 10./11.06.2005.
      8. Die Schicksale des Atoms - von Ostwald zur modernen Quantenchemie
        Wilhelm-Ostwald-Gesellschaft, Großbothen, 04.06.2005.
      9. Structure and Reactivity of Transition-Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
        Scientific Symposia "Science and Art in Europe": Catalysis: Nanotechnology with a Past, Fritz-Haber-Institut der MPG, Berlin, 22. – 24.05.2005.
      10. Computational Studies of Hydrocarbon Reactions in Zeolites: Transition State Shape Selectivity
        Workshop "The Active Site: From Catalyst to Reactor", KU Leuven, Brüssel/Belgien, 19./20.05.2005.
      11. Übergangsmetalloxide: Gasphasencluster als Modelle für feste Katalysatoren
        GDCh – Ortsverband Kiel, 12.05.2005.
      12. Computational Chemistry: Struktur und Reaktivität fester Katalysatoren
        Kolloquium "Computational Chemistry", Rechenzentrum Universität Düsseldorf, 28.04.2005.
      13. Structure and Reactivity of Transition-Metal Oxides: From Small Gas Phase Species to Nanoclusters and Solid Catalysts
        International Karlsruhe Nanoscience Workshop "Computational Tools for Molecules, Clusters and Nanostructures" in Honour of Reinhart Ahlrichs, Forschungszentrum Karlsruhe, 23. – 26.01.2005.
      14. Oxidative Den"hydrogenation of Propane and Methanol on Vanadium Oxide Based Catalysts
        7th World Congress of the World Association of Theoretically Oriented Chemists (WATOC-05) "Modelling Structure and Reactivity", Kapstadt/Südafrika, 16. – 21.01.2005.
      15. Supported Vanadium Oxides: Clusters, Films and Bulk Surfaces
        4th International Workshop on Oxide Surfaces (IWOX-4), Universität Turin/Italien und Centre Paul Langevin, Aussois/Frankreich, 04.– 08.01.2005.
Back to top.