Markus Reiher's Talks

2023

29.11.23, Uppsala, Lifelong Machine Learning Potentials, 2nd International Conference on Machine Learning in Quantum Chemistry, Sweden

27.11.23, Zurich, Quantum computing for chemistry, molecular biology, and materials science, Quantum Engineering Case Studies, ETH Zurich, Switzerland

22.11.23, Fribourg, Automated Quantum Chemical Elucidation of Reaction Mechanisms in Complex Environments, Seminar in the Chemistry Department, University of Fribourg, Switzerland

17.11.23, Tokyo, Quantum computing in chemistry, molecular biology, and materials science, Quantum Innovation 2023, Japan

06.11.23, Villigen, Automated Quantum Chemical Elucidation of Reaction Mechanisms in Complex Environments, Seminar at Paul Scherrer Institute, Switzerland

06.09.23, Zurich, Haben Sie schon einmal an einem Molekül gezogen? – Über molekulare Quanteneffekte am Computer, Studieninformationstage an der ETH Zurich, Switzerland

14.08.23, San Francisco, Prospects of quantum computing in chemistry, molecular biology, and materials science, ACS Fall Meeting 2023, Session: Quantum Computing for Tackling Challenges in Quantum Chemistry, USA

05.07.23, Schwägalp/Säntis, Prospects of quantum computing for molecular science, ETH Quantum Center General Meeting, Switzerland

29.06.23, Riva San Vitale, Prospects of Quantum Computing for Molecular Science, Virginia Tech Quantum Swiss Summer Workshop, VirginiaTech's Steger Center, Switzerland

21.06.23, Znojmo, Tensor Train Methods for Stationary and Dynamical General Many-Particle Problems, ICQC 2023 Satellite Meeting on Strong Correlation in Molecules, Czech Republic

23.05.23, Oslo, Tensor Train Methods for Stationary and Dynamical General Many-Particle Problems, Workshop on Molecular Quantum Dynamics organized by the Centre for Advanced Study (CAS) project Attosecond Quantum Dynamics Beyond the Born–Oppenheimer approximation, Norway

10.05.23, Copenhagen, Prospects of Quantum Computing for Chemistry, Molecular Biology, and Materials Science, Workshop on Quantum Computing Applications in Chemical and Biochemical Engineering of the American Institute of Chemical Engineers., Technical University of Denmark, Lyngby, Denmark

27.03.23 Cardiff (virtual), Autonomous and Interactive Exploration of Chemical Processes, Departemental Seminar, School of Chemistry, Cardiff University, UK

14.03.23, Erlangen, Plenary Talk: Prospects of Quantum Computing for Chemistry, 35th Molecular Modelling Workshop 2023 (MMWS23), University of Erlangen, Germany

03.03.23, Stuttgart, Prospects of Quantum Computing for Chemistry, Theoretical Chemistry Seminar, University of Stuttgart, Germany

18.01.23 Zurich, Quantum Computing for Molecular Biology, Mini-Symposium of ETH Quantum Center and NovoNordisk Quantum for Life Center, Switzerland

2022

02.12.22, Uppsala, external pageMachine-learning enhanced exploration of chemical reaction networks, The 2022 Löwdin Symposium - Contemporary Theoretical Chemistry: The Löwdin Legacy, Uppsala University, Sweden

28.11.2022, Berlin-Paderborn-Erlangen (virtual), Machine-learning enhanced exploration of chemical reaction networks, National High-Performance Computer Centers (NHR) Atomistic Simulation Symposium 2022, Germany

06.10.22., Telluride (virtual), Quantum chemical roots of machine-learning molecular similarity descriptors, Telluride Workshop “Machine Learning and Informatics for Chemistry and Materials”, USA

05.07.22, Autonomous and Interactive Exploration of Chemical Processes, WATOC 2022, Vancouver, Canada

30.06.22, Bonn (virtual), Autonomous Exploration of Reaction Mechanisms with Uncertainty Quantification and Automated Benchmarking, Theoretical Chemistry Seminar, University of Bonn, Germany

06.05.22, Los Angeles (virtual), external pageUncertainty Quantification of Quantum Chemical Methods, IPAM Workshop III: Large-Scale Certified Numerical Methods in Quantum Mechanics, UCLA, USA

2021

09.12.21, Osaka (virtual), Quantum Computing for Chemistry, International Symposium on Quantum Science, Technology and Innovation: Quantum Innovation 2021, Riken & Osaka University, Japan

08.12.21, Sussex (virtual), From Electronic and Vibrational Structure to Quantum Dynamics with Matrix Product States, Sussex Virtual Chemistry Seminar Series, UK

19.11.2021, Online, From Electronic and Vibrational Structure to Quantum Dynamics with Matrix Product States (Keynote Lecture), EuChemS Devision of Computational and Theoretical Chemistry, Online conference e-EuCo-CTC-2021, EU

12.11.21, Xiamen (virtual), external pageReflection on the Synergy of Machine Learning and First-Principles Modeling, Symposium on Machine Learning in Quantum Chemistry SMLQC-2021, China

05.11.21, São Paulo (virtual), external pageFrom Electronic and Vibrational Structure to Quantum Dynamics with Matrix Product States, Webinar series on "Computational Photochemistry", Department of Fundamental Chemistry, University of São Paulo, Brazil

17.06.21, Telluride (virtual), Some recent developments related to Matrix Product States/DMRG, Workshop "New Frontiers in Electron Correlation 2021", Telluride Science Research Center (TSRC)

04.06.2021, Lausanne (virtual), Reflection on the Synergy of Machine Learning and First-Principles Modeling, Workshop "Big Data and Machine Learning for Chemistry", EPFL, Switzerland

20.05.21, Zurich, Recent and Future Directions for Computational Chemistry, Case Studies, Computational Science and Engineering (RW/CSE), ETH Zurich, Switzerland

12.05.21, Boston (virtual), Have you ever pulled on a molecule? - Chemical reactivity by interactive and automated quantum mechanics, Greater Boston Area Theoretical Chemistry Lecture Series, Boston University, Harvard University, Massachusetts Institute of Technology, Tufts University, and University of Massachusetts, USA

11.05.21, Zurich (virtual), Have you ever pulled on a molecule? - Chemical reactivity by interactive and automated quantum mechanics, Physical Chemistry Colloquium, ETH Zurich, Switzerland

22.04.21, Weinheim (virtual), external pageHave You Ever Pulled on a Molecule? Chemical Reactivity by Interactive and Automated Quantum Mechanics, Virtual Symposium on Computational Chemistry of ChemPhysChem and ChemSystemsChem (DownloadSlides (PDF, 15.4 MB))

23.03.2021, Girona (virtual), Have you ever pulled on a molecule? - Chemical reactivity by interactive quantum mechanics, Girona Seminar, Spain

23.02.2021, Mariapfarr (virtual), Automatic Exploration of Chemical Reaction Mechanisms: The SCINE Project (3 lectures), Mariapfarr-Workshop, Austria

2020

10.12.20, Warsaw (virtual/zoom), Have you ever pulled on a molecule? - Chemical Reactivity by Interactive Quantum Mechanics, CREATE Lecture at the Physical Chemistry Institute Colloquium, Polish Academy of Sciences, Poland

04.12.20, Uppsala (virtual/zoom), Multicomponent Quantum Chemistry, Löwdin Symposium 2020, University of Uppsala, Sweden

17.07.2020, Stuttgart (virtual/zoom), Update on DMRG related projects with QCMaquis, 8th OpenMolcas Developers' Meeting, Max Planck Institute for Solid State Research, Germany

2019

19.11.19, Heidelberg, Molecular Structure from an All-Particle Pre-Born-Oppenheimer Perspective, Interdisciplinary Symposium Chemical Concepts and Quantum Chemistry, Mathematikon, University of Heidelberg, Germany

12.11.19, Mülheim, Exploration of Chemical Reaction Space, Ernst Haage-Symposium 2019, MPI for Coal Research, Germany

07.11.19, Budapest, Future Directions of Theory and Computations in Chemistry, Kapuy Lecture 2019, ELTE, Hungary

09.09.19, Bad Schleining, Matrix Product States for Electronic and Vibrational Structure, CESTC 2019, Austria

08.09.19, Zürich, What is required for solving chemical problems on a quantum computer?, Summer School "Quantum Information for Developers", ETH Zurich, Switzerland

06.09.19, Zürich, Prospects of Modern Man-Machine Interfaces for Chemistry Education, SCG fall meeting, University of Zurich, Switzerland

04.09.19, York, The Electrostatic Potential as a Descriptor for the Protonation Propensity in Automated Exploration of Reaction Mechanisms, Faraday Discussion "Mechanistic processes in organometallic chemistry", UK

16.07.19, Tromsø, Quantum Chemical Exploration of Catalytic Reaction Networks, ISTCP 2019, Norway

25.06.19, Heidelberg, Tensor Network States in Electronic and Vibrational Structure Theory, University of Heideberg, Germany

14.06.19, Minneapolis, DMRG with QCMaquis in OpenMolcas, 7^th OpenMolcas Developers Workshop, University of Minnesota, USA

12.06.19, Telluride, Recent Developments in MPS/MPO-DMRG: Excited-state optimization, state-averaged gradients, quantum dynamics, New Frontiers in Electron Correlation Workshop, USA

03.06.19, Erlangen, System-focused models for the exploration of reaction mechanisms, Seminar at the Computational Chemistry Center CCC of the University of Erlangen, Germany

17.05.19, Münster, The bright future of computations in chemistry, 10^th Münster Symposium on Cooperative Effects in Chemistry (MSCEC 2019), University of Münster, Germany (Plenary Lecture)

16.05.19, Münster, Uncertainty quantification in quantum chemical calculations, Center for Multiscale Theory and Computation Mini-Symposium, University of Münster, Germany

06.03.19, Boston, Geminal-based high-accuracy quantum mechanics for few-body systems, APS March Meeting 2019, USA

05.03.19, Boston, Ab initio methods targeting strong electron- and nuclear-correlation in spectroscopy, APS March Meeting 2019, USA

2018

15.12.18, Aarhus, Vibrational Density Matrix Renormalization Group, MEthods and ALgorithms in Quantum Chemistry (MEAL 2018) - Celebrating 50 years of Theoretical Chemistry in Aarhus, University of Aarhus, Denmark

13.12.18, Rostock, New directions for computational chemistry in the 21st century, GDCh-Kolloquium, University of Rostock, Germany

16.11.18, Uppsala, external pageExhaustive Exploration of Complex Reaction Networks, Löwdin Lecture 2, Uppsala University, Sweden

15.11.18, Uppsala, Have you ever pulled on a molecule?, Löwdin Lecture 1, Uppsala University, Sweden

11.09.18, Como, An Introduction to the Density Matrix Renormalization Group, Summer School "Computational spectroscopy: bridging theory and experiment", Lake Como School of Advanced Studies, Italy

10.09.18, Como, Vibrational Spectroscopy, Summer School "Computational spectroscopy: bridging theory and experiment", Lake Como School of Advanced Studies, Italy

05.09.18, Bath, Exploration of Catalytic Processes, Quantum Bio Inorganic Chemistry Conference QBIC-IV, University of Bath, United Kingdom

28.08.18, Los Angeles, external pageWhat is required for solving chemical problems on a quantum computer?, Workshop "Quantum Computing Materials Challenges", Institute of Pure and Applied Mathematics, UCLA, USA

25.07.18, West Dover, Uncertainty quantification in quantum chemical calculations, Gordon Research Conference on Computational Chemistry, USA

10.07.18, Halifax, Electron density from strong-correlation wave functions, Sagamore-2018, International Union of Crystallography Conference, Commission on Quantum Crystallography, Canada

23.06.18, Menton, Recent Applications of the DMRG: From Automated Active Orbital Selection to Molecular Vibrations, 16th International Congress of Quantum Chemistry - 16-ICQC 2018, France

12.06.18, Dresden, Special Theory of Relativity in Chemistry, Quantum and Semiclassical Trajectories - QUSET18, International Focus Workshop, MPI PKS, Germany

01.06.18, Barcelona, Automated and Interactive Exploration of Complex Reaction Mechanisms, Symposium of the Institut de Quimica Teorica i Computacional, Universitat de Barcelona, Spain (Plenary Lecture)

22.05.18, Prague, Automated and Interactive Exploration of Catalytic Processes, 7th Japan-Czechoslovak Symposium in Theoretical Chemistry, IOBC, Czech Republic

03.05.18, Münster, Automated and Interactive Exploration of Complex Reaction Mechanisms, Seminar des Organisch-Chemischen Instituts, Germany

11.04.18, Berlin, Exploration of Transition-Metal Catalyzed Processes, ECOSTBio Conference: Final scientific workshop, Germany (Keynote speaker)

04.03.18, Dallas, Prospects of Quantum Computing in Chemistry, 27th Austin Symposium on Molecular Structure and Dynamics at Dallas, USA (Plenary Lecture)

2017 and Earlier

14.12.17, Berlin, Automated and Interactive Exploration of Catalytic Processes, UniCat Colloquium, TU Berlin, Germany

09.12.17, Tokyo, From Relativistic DMRG Calculations to the Exploration and Automated Benchmarking of Functional Chemical Networks, International Symposium "Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory", Tokyo Metropolitan University, Japan

27.11.17, Innsbruck, Interactive and Automated Exploration of Reaction Mechanisms, GÖCh-Kolloquium, University of Innsbruck, Austria

21.11.17, Uppsala, An introduction to the density matrix renormalization group, 8th Molcas Workshop, University of Uppsala, Sweden

30.08.17, Munich, Interactive and Automated Exploration of Reaction Mechanisms, WATOC 2017, Germany

28.06.17, Aussois, DMRG in Quantum Chemistry: Applications, 2nd International summer School in electronic structure Theory: electron correlation in Physics and Chemistry (ISTPC 2017), France

28.06.17, Aussois, Second-Generation DMRG in Quantum Chemistry, 2nd International summer School in electronic structure Theory: electron correlation in Physics and Chemistry (ISTPC 2017), France

28.06.17, Aussois, First-Generation DMRG in Quantum Chemistry, 2nd International summer School in electronic structure Theory: electron correlation in Physics and Chemistry (ISTPC 2017), France

21.06.17, Telluride, DMRG: From electronic to nuclear correlations, Telluride Workshop on New Frontiers in Electron Correlation, USA

15.06.17, Washington, D.C., Near-term Applications of Quantum Computing Technologies: Quantum CHemistry, Meeting of the Committee on Technical Assessment of the Feasibility and Implications of Quantum Computing, National Academy of Science (US), USA

08.06.17, Zurich, Computational Quantum Chemistry: Quo vadis? - Panel discussion at the C4 Workshop, ETH Zurich, Switzerland

29.05.17,Toronto, Orbital Entanglement Measures for Localized and Delocalized Orbitals, 100th Canadian Chemistry Conference and Exhibition, Canada

23.04.17, Zurich, Interactive Quantum Mechanics, YPF - Young Physicists Forum, ETH Zurich, Switzerland

03.04.17, San Francisco, DMRG: Orbital selection, dynamic correlation, and nuclear gradients, 253rd ACS National Meeting & Exposition, USA

09.03.17, Lausanne, Strong electron correlation in molecules, Physical Chemistry Seminar, EPFL, Switzerland

08.03.17, Lausanne, external pageInteractive and Automated Exploration of Reaction Mechanisms, Ninth MARVEL Distinguished Lecture, NCCR MARVEL, EPFL, Switzerland

12.02.17, Jerusalem, Interactive and Automated Exploration of Reaction Mechanisms, Golden Symposium of the Lise Meitner Minerva Center, Hebrew University, Jerusalem, Israel

09.02.17, Jerusalem, Capabilities of the QCMaquis DMRG program in Molcas - An Overview, MOLCAS Developers Workshop, Hebrew University, Jerusalem, Israel

30.01.17, Hamburg, Quantum Chemical Exploration of Catalytic Processes, Kolloquium der Anorganischen Chemie, University of Hamburg, Germany

14.12.16, Helsinki, Density Matrix Renormalization Group in Quantum Chemistry: 3) Applications, Winter School in Theoretical Chemistry 2016, Helsinki University, Finland

13.12.16, Helsinki, Density Matrix Renormalization Group in Quantum Chemistry: 1) Theory, Winter School in Theoretical Chemistry 2016, Helsinki University, Finland

30.11.16, Ludwigshafen, Computational Exploration of Complex Reaction Networks, BASF, Germany

18.11.16, Pasadena, First-quantized relativistic geminal-based many-particle quantum mechanics, Seminar on theoretical chemistry, CalTech, USA

15.11.16, Los Angeles, external pageExtracting Chemical Information from Quantum Many-Particle Physics, Workshop III: Collective Variables in Quantum Mechanics, Institute for Pure and Applied Mathematics - IPAM, USA

14.11.16, Los Angeles, Quantum Chemical Exploration of Catalytic Processes, Physical Chemistry Seminar, UCLA, USA

08.11.16, Marseille, The Density Matrix Renormalization Group for Excited States, Excited States Bridging Scales, France

11.10.16, Dubrovnik, First-quantized relativistic geminal-based many-particle quantum mechanics, 2nd MOLIM General Meeting, Croatia

20.09.16, Cambridge, Uncertainty quantification for quantum chemical models of complex reaction networks, Reaction Rate Theory: Faraday Discussion, United Kingdom

20.07.16, Grand Forks, New Developments for the Quantum Chemical Density Matrix Renormalization Group, ISTCP 2016, North Dakota, USA

05.07.16, Brest, New Quantum Chemical Methods for Transition Metal Chemistry, ICCC 2016, France

26.06.16, Uppsala, Challenges for Quantum Chemistry, International Conference on Molecular Quantum Mechanics, MQM2016, Sweden

02.06.16, Zürich, Chemical Space and Catalysis, CECAM Workshop on Exploring Chemical Space with Machine Learning and Quantum Mechanics, ETH Zürich, Switzerland

11.05.16, Pisa, New approaches in electronic structure theory: The density matrix renormalization group, Colloquia of the Faculty of Mathematical and Natural Sciences, Scuola Normale Superiore of Pisa, Italy

31.03.16, Vienna, Current status of DMRG in Molcas, Molcas2016 ‒ Molcas Developers' Workshop 2016, Universität Wien, Austria

15.04.16, Oxford, external pageDMRG in Quantum Chemistry: From its relation to traditional methods to n-orbital density matrices and beyond, International Workshop on Reduced Density Matrices in Quantum Physics and Role of Fermionic Exchange Symmetry, University of Oxford, U.K.

07.04.16, Strasbourg, New developments in second-generation DMRG, MCFUNEX kick-off meeting, Strong correlation in quantum chemistry, France

18.03.16, Tarragona, Exploring transition metal chemistry with new quantum chemical methods, Seminar at Institute of Chemical Research of Catalonia (ICIQ), Spain

16.09.15, Bödefeld, Tutorial: "DMRG", 2nd Joint Seminar on Purpose-Driven Quantum Chemistry, Germany

28.08.15, Göttingen, DownloadTheoretical insights into mechanistic aspects of hydrogenases (PDF, 18.2 MB), Final Symposium of the IRTG 1422, University Göttingen, Germany

26.08.15, Middelfart, The Choice of Active Space in DMRG Calculations, Open Shells, Open Questions, Denmark

20.07.15, Berlin, Vibrational Spectroscopy, FHI: Hands-on workshop density-functional theory and beyond — First-principles simulations of molecules and materials, Harnack-Haus of the Max Planck Society, Berlin, Germany

08.07.15, Berlin, New Developments in Computational Chemistry, ICIQ-UniCat Summer School on Molecular Catalysis, TU Berlin, Germany

05.07.15, Berlin, Pitfalls in Quantum Chemical Calculations You Haven’t Thought of, ICIQUniCat Summer School on Molecular Catalysis, TU Berlin, Germany

22.06.15, Aussois, The second-generation DMRG algorithm with applications, ISTPC 2015 summer school, France

22.06.15, Aussois, The traditional DMRG algorithm in quantum chemistry, ISTPC 2015 summer school, France

03.06.15, Nanjing, New Developments in the ETH Second-Generation DMRG Program, Recent Advances in Electronic Structure Theory, 15th ICQC Satellite Meeting, China

17.02.15, Fribourg, Interactive Reactivity Exploration, University of Fribourg, Switzerland

09.12.14, Heidelberg, Interactive Reactivity Exploration, Vortragsreihe Chemie, Universität Heidelberg, Germany

21.11.14, Uppsala, DMRG for Quantum Chemistry, The Löwdin Mini Symposium, Uppsala University, Sweden

28.10.14, Zurich, Interactive Chemical Reactivity Exploration, Kolloquium des Laboratoriums für Anorganische Chemie der ETH Zurich, Switzerland

12.09.14, Houffalize, DownloadThe first second-generation DMRG program for quantum chemistry (PDF, 8.6 MB), 16^th ESCMQC, European Seminar on Computational Methods in Quantum Chemistry, Belgium

08.09.14, Sønderborg, How does the Density Matrix Renormalization Group work in Quantum Chemistry?, FUEST 2014, The Future of Electronic Structure Theory: Pushing Our Understanding and Limits, Denmark

03.09.14, Zurich, Haben Sie schon einmal an einem Molekül gezogen? - Die Theorie macht es möglich!, Maturandentage, ETH Zurich, Switzerland

21.08.14, Glasgow, How predictive is quantum chemistry for small molecule activation?, Modelling Molecules and Materials – M³ MGMS Meeting, University of Strathclyde, United Kingdom

13.08.14, San Francisco, How predictive is quantum chemistry for small molecule activation? Catalytic dinitrogen fixation and the degradation of [FeFe] hydrogenase by oxygen, ACS 248th National Meeting & Exposition, USA

18.07.14, Aachen, Rechnergestützte Koordinationschemie, Anorganisch-Chemisches Kolloquium, IAC Institut für Anorganische Chemie, RWTH Aachen, Germany

15.07.14, Chicago, How predictive is Quantum Chemistry for small molecule activation?, Fusion Conferences: Small Molecule Activation, USA

11.06.14, Zurich, Haben Sie schon einmal an einem Molekül gezogen? - Die Theorie macht es möglich!, Tag der offenen Laboratorien, ETH Zurich, Switzerland

05.06.14, London, Hydrogen Activation and Reactive-Oxygen-Species Production by Hydrogenases, Interface between experimental and theoretical approaches to energy-related enzyme catalysis, Thomas Young Centre, Great Britain

07.05.14, Nottingham, Studying chemical reactivity in a virtual environment, Faraday Discussion 169: Molecular Simulations and Visualization, Great Britain

15.05.14, Bern, Experiencing Chemical Reactivity adipisicing in Real-Time, Universität Bern, Anorganische, Analytische und Physikalische Chemie, Switzerland

19.02.14, Mariapfarr, 3) DownloadSome Results of Actual Quantum-Chemical DMRG Calculations (PDF, 4.4 MB), New wavefunction methods and entanglement optimizations in quantum chemistry, Workshop on Theoretical Chemistry in Mariapfarr, Austria

19.02.14, Mariapfarr, 2) DownloadSecond-Generation DMRG: Matrix Product and Tensor Network States (PDF, 4.4 MB), New wavefunction methods and entanglement optimizations in quantum chemistry, Workshop on Theoretical Chemistry in Mariapfarr, Austria

19.02.14, Mariapfarr, 1) DownloadFirst-Generation Density Matrix Renormalization Group (DMRG) in Quantum Chemistry (PDF, 4.4 MB), New wavefunction methods and entanglement optimizations in quantum chemistry, Workshop on Theoretical Chemistry in Mariapfarr, Austria

13.02.14, Basel, Experiencing Chemical Reactivity in Real-Time, SACC Spring Meeting 'Modeling chemical reactions' University of Basel, Switzerland

04.02.14, Kaiserslautern, Electron Spin in Relativistic and Nonrelativistic Quantum Chemistry, PTC2 Colloquium and Seminar of the TRR88 3MET, Technical University Kaiserslautern, Germany

10.10.13, Münster, DMRG-facilitated Large-Active-Space Methods for Electronically Excited States in Complex Environments, Excited States and Complex Environments ESCE-2013, University of Münster, Germany

18.10.13, Basel, An Overview of Relativistic Quantum Chemistry, Physics Colloquium, University of Basel, Switzerland

11.06.13, Nashville, Quantum Chemical Calculations of Raman Optical Activity Spectra, 14th International Conference on Chiroptical Spectroscopy, TN, USA

05.06.13, Les Diablerets, Introduction to Session: Chemical Bonding from Theory-Assisted Charge Density Studies, Gordon Research Conference on Electron Distribution & Chemical Bonding, Switzerland

27.05.13, Prague, DMRG - From its theoretical foundations to applications in transition metal and bioinorganic chemistry, IOCB Theoretical Chemistry Seminars, Institute of Organic Chemistry and Biochemistry, Czech Republic

15.05.13, Zurich, Tensor Network States in Quantum Chemistry, CECAM workshop on Tensor network algorithms in computational physics and numerical analysis, ETH, Zurich

27.11.12, Boston, Inverse Quantum Chemical Approaches for Property Calculation and Design, MRS Fall Meeting 2012, USA

12.11.12, Redmond, external pageWhat could quantum computers accomplish for chemical reactions?, Workshop 'Quantum Computation for Quantum Chemistry: Status, Challenges, and Prospects', Microsoft Research, USA

02.10.12, Amsterdam, The DMRG Method in Quantum Chemistry, VU Amsterdam, The Netherlands

24.09.12, Karlsruhe, Electronic particle, current, and spin densities in relativistic quantum theory, STC2012, Germany

20.09.12, Zaragoza, Spin states, spin density and local spin in DFT, CECAM workshop on spin states in biochemistry and inorganic chemistry, Spain

17.09.12, Strbske Pleso, Accurate Calculation of Spin Density Distributions, European Density Meeting ECDM6, Slovakia

13.09.12, Corrientes, Local Excat Decoupling, REHE2012, Argentina

22.08.12, Philadelphia, Haptic Quantum Chemistry, ACS Fall Meeting, USA

04.07.12, Girona, Inhibition of Hydrogenases by Oxygen, X Girona Seminar, Spain

18.06.12, Telluride, Tensor decompositions, entanglement, and other unconventional approaches to challenging problems in transition metal chemistry, Telluride, ICQC Satellite Meeting, USA

01.06.12, Palermo, New Electron Correlation Theories for Transition Metal Compounds, Malmqvist-Symposium, Electronic Structure Theory for Strongly Correlated Systems, Italy

25.05.12, Namur, The Inverse Quantum Chemical Approach to Molecular Vibrational Properties, METAMORPHOSE Méthodes Expérimentales et Théoriques , Atomes, Molécules et supRamolécules PHOtons, Spectres et Electrons, Belgium

02.04.12, Montpellier, Theory of Dinitrogen Fixation at the Schrock Catalyst, Seminar CTMM, ICG Université Montpellier, France

22.03.12, Berlin, The Inverse Quantum Chemical Approach to Molecular Vibrational Properties, Theory Seminar, Fritz Haber Institute of the Max Planck Society, Berlin, Germany

14.03.12, Zürich, New electron correlation theories for quantum mechanical studies of molecules, Kolloquium in Applied and Numerical Mathematics, Forschungsinstitut für Mathematik, ETH Zürich, Switzerland

21.02.12, St. Simons Island, New Electron Correlation Theories for Transition Metal Compounds, The 52^nd Sanibel Symposium, GA, USA

14.02.12, Mariapfarr, Fundamentals of relativistic quantum chemistry, Relativistic Quantum Chemistry, Workshop on Theoretical Chemistry in Mariapfarr 2012, Austria

08.12.11, Zurich, The Inverse Quantum Chemical Approach to Molecular Vibrational Properties, Institutsseminar der Physikalischen Chemie, Universität Zürich, Switzerland

11.10.11, Heidelberg, The Electron Density and the Finite Speed of Light - Relativistic Effects from Chemical Concepts to Spectroscopy, MOLMOD2011

21.07.11, Santiago de Compostela, New Electron Correlation Theories for Transition Metal Compounds, Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists, WATOC 2011, Spain

24.06.11, Jongny, DownloadThe present and future role of computers in chemical research, Seance de Reflexion (PDF, 401 KB), Swiss Academy of Sciences SCNAT, Switzerland

22.06.11, Freiburg, The Electron Density and the Finite Speed of Light - Relativistic Effects from Chemical Concepts to Spectroscopy, Anorganisch-Chemisches Kolloquium, Universität Freiburg, Germany

19.05.11, Los Angeles, DownloadThe Inverse Quantum Chemical Approach to Molecular Vibrational Properties (PDF, 8.2 MB), Workshop IV: Physical Frameworks for Sampling Chemical Compound Space, IPAM, University of Los Angeles, CA, USA

11.05.11, München, The Electron Density and the Finite Speed of Light — Relativistic Effects from Chemical Concepts to Spectroscopy, LMU München, Kolloquium Physikalische Chemie, Germany

06.01.11, Rennes, Theory of Dinitrogen Fixation at the Schrock Catalyst, CNRS-Universite de Rennes, France

13.12.10, Frankfurt, New Theoretical Approaches to Study Vibrational Spectra of Large Molecules: Localized Vibrations, Intensity Carrying Modes, Intensity-Tracking, Kolloquium des Instituts fuer Physikalische und Theoretische Chemie, Germany

24.11.10, Rehovot, Developing Quantum Chemical Tools for the Study of Catalytic Reactions, Weizmann Institute, Israel

22.11.10, Jerusalem, Developing Quantum Chemical Tools for the Study of Catalytic Reactions, The Lise Meitner Minerva Center for Computational Quantum Chemistry, Israel

21.11.10, Haifa, Developing Quantum Chemical Tools for the Study of Catalytic Reactions, Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Israel

28.10.10, Mannheim, Molecular Modelling Course organized by BASF, Mannheim, Germany

27.09.10, Beijing, DownloadThe Relativistic Electron Density and Electron Correlation (PDF, 3.4 MB), REHE 2010 International Conference, China

25.09.10, Beijing, Theory of Dinitrogen Fixation at the Schrock Catalyst, China University of Mining & Technology (Beijing) and State Key Laboratory of Coal Resources & Mine Safety, China

06.08.10, Albany, DownloadNew Theoretical Approaches to Study Raman Optical Activity: Localized Vibrations, Intensity Carrying Modes, Intensity-Tracking (PDF, 1.8 MB), VOA-2 – 2nd International Conference on Vibrational Optical Activity, University at Albany, USA

15.07.10, South Hadley, DownloadDefinition and Calculation of Electron Densities in Relativistic Quantum Theory (PDF, 3.3 MB), GRC: Electron Distribution & Chemical Bonding, Mount Holyoke College, South Hadley, MA, USA

06.07.10, Nottingham, DownloadAn enquiry into theoretical bioinorganic chemistry: how heuristic is the character of present-day quantum chemical methods? (PDF, 1.2 MB), Faraday Discussion 148: Spectroscopy, Theory and Mechanism in Bioinorganic Chemistry, University of Nottingham, Great Britain

01.04.10, Bad Herrenalb, New parametrizations of the electronic wave function: from DMRG to tensor network states, DFG Priority Programm SPP 1145, Symposium 2010, Germany

20.01.10, Bochum, Quantum Chemical Methods for Vibrational Spectroscopy of Functional Molecules, Theoretisch-Chemisches Kolloquium, Ruhr-Universität Bochum, Germany

23.11.09, Stockholm, Renormalization Techniques in Quantum Chemistry, Multiscale Modeling and Simulation in Science, Alba Nova University Center, Sweden

31.08.09, Brescia, Raman optical activity of chiral biomolecules: interpretation via localized vibrations, intensity carrying modes, intensity-tracking, CD 2009 – 12th International Conference on Circular Dichroism, ISBC – 5th Interdisciplinary Symposium on Biological Chirality, Italy

17.08.09, Washington, DMRG applied to compact molecules, The 238th ACS National Meeting, Washington, DC, USA

19.06.09, Heidelberg, Quantum Chemical Methods for Vibrational Spectroscopy of Functional Molecules, Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg

09.06.09, Leiden, A Challenge for Theoretical Chemistry: Dinitrogen Fixation under Ambient Conditions, LIC Colloquium, Universiteit Leiden

02.06.09, Hamilton, DMRG for Spatially Non-Extended Molecules, CSC 2009, 92nd Canadian Chemistry Conference and Exhibition, Canada

05.05.09. Bonn, Eine Herausforderung für die Theorie: Stickstoff-Fixierung unter milden Bedingungen, Institut für Anorganische Chemie, GDCh-Kolloquium, Universität Bonn, Germany

24.04.09, Singapore, Quantum Chemical Methods for Vibrational Spectroscopy of Functional Molecules, Nanyang Technological University, Singapore

11.03.09, Bensberg (near Cologne), DMRG for Transition Metal Compounds, SPP 1145 Workshop 09, DFG, Recent Advances in Efficient Electron Correlation Methods

28.01.09, Berlin, Quantum Chemical Methods for Theoretical Spectroscopy of Functional Molecules, PCTC Kolloquium, FU-Berlin, Germany

15.09.08, Sydney, Recent Developments in Douglas-Kroll-Hess Theory: Molecular Properties with a Focus on Mössbauer Spectroscopy, WATOC 2008

14.07.08, Würzburg, Quantum Chemical Studies in Transition Metal Catalysis: Modelling the Thermodynamics of Schrock's Dinitrogen Fixation Cycle, Anorganisch-Chemisches Kolloquium, Universität Würzburg, Germany

06.07.08, Krakow, The Density Matrix Renormalization Group in Chemistry, Current Trends in Theoretical Chemistry V, Poland

30.05.08, Podiumsdiskussion: Wissenschaftliche Karriere an Hochschulen versus ausseruniversitäre Einrichtungen (geleitet von H. Schwarz, mit: M. Wintermantel, W. A. Herrmann, F. Schüth, T. U. Mayer, M. Reiher), 11. Steinheimer Gespräche des Fonds der Chemischen Industrie, Rödermark, Germany

05.05.08, Augsburg, New Developments in Relativistic Quantum Chemistry, Kolloquium Physikalisches Institut, Universität Augsburg

27.04.08, Zürich, Spektroskopische Fingerabdrücke von Molekülen - beim Treibhauseffekt und im interstellaren Raum, Treffpunkt Science City - Wissenschaft erleben, ETH Zürich

27.02.08, Lugano, New Developments in Relativistic Quantum Chemistry, Group Seminar Prof. Dr. M. Parrinello, ETH Zürich

21.01.08, Leipzig, Quantum Chemical Studies in Transition Metal Catalysis: Modelling the Thermodynamics of Schrock's Dinitrogen Fixation Cycle, Vorlesung im Rahmen "Modern Methods in Catalysis Research - Survey of Heterogeneous, Homogeneous and Biocatalysis", Universität Leipzig

04.12.07, Strasbourg, The DMRG Algorithm in Quantum Chemistry, Theoretical Chemistry Seminar

09.11.07, Heidelberg, Quantum Chemical Studies in Transition Metal Catalysis: Modelling the Thermodynamics of Schrock's Dinitrogen Fixation Cycle, SFB Seminar Lecture der Universität Heidelberg

05.09.07, Torun, The density matrix renormalization group in quantum chemistry, Symposium on Advanced Methods of Quantum Chemistry and Physics SAMQCP 2007

11.06.07, Zürich, The DMRG Algorithm in Quantum Chemistry, Theory Seminar of the Physics Departments at ETH and University of Zurich

25.02.07, Kloster Banz (near Staffelstein, Bavaria), On the Nature and Origin of Ligand-induced Charge Concentrations: The Key for Controlling C-H Activation Processes in Electron-Rich Transition Metal complexes, 2nd Proposal Colloquium SPP 1178, DFG

06.01.07, Zürich, Relativistic Quantum Chemistry - Quo Vadis, C4 Workshop 2006, ETH-Zürich

16.11.06, Dresden, DMRG: A new approach to the electron correlation problem in quantum chemistry, Max-Planck-Institut für die Physik komplexer Systeme

31.10.06, Chania, Quantum chemical methods for the vibrational spectroscopy of large molecules, ICCMSE 2006

30.10.06, Chania, On the calculation of properties in the Douglas-Kroll-Hess framework, ICCMSE 2006

26.10.06, Zurich, Von der Natur lernen: Theorie der Stickstoff-Fixierung unter milden Bedingungen, Einführungsvorlesung ETH Zurich

27.09.06, Lund, Calculation of first-order properties within the arbitrary-order
Douglas–Kroll framework, Theoretical Chemistry Seminar, Lund University,
Sweden

04.09.06, Manchester, On the definition of local spin in relativistic and nonrelativistic quantum chemistry, Faraday Discussion 135: Chemical Concepts from Quantum Mechanics, University of Manchester, Manchester

10.07.06, Heidelberg, Quantenchemische Konzepte und Methoden in der theoretischen Übergangsmetallchemie, Kolloquium at University Heidelberg, Heidelberg

01.06.06, Zurich, Algorithms in Quantum Chemistry, Fallstudien im Studiengang
RW, ETH Zürich

23.05.06, Zurich, Axial and Local Chirality in Raman Optical Activity Spectra, Physikalisch-Chemisches Kolloquium at ETH

13.04.06, Giessen, Theoretical Transition Metal Chemistry: In need of accurate quantum chemical methods and reliable qualitative interpretations, an International Symposium in Honor of Gernot Frenking on the Occasion of his 60th Birthday

05.04.06, ETH Zurich, Calculation of first-order properties within the arbitrary-order DKH framework, Seminar of the Quantum Chemistry Groups in Zurich

21.03.06, Milan, Theory for Chemistry: Development of new quantum chemical methods for the study of molecular systems, Seminar of the Quantum Chemistry Group at the University Milan-Bicocca

09.03.06, Fribourg, Calculation of first-order properties within the arbitrary-order Douglas—Kroll framework, Swiss Association of Computational Chemistry (SACC) Spring Meeting 2006

03.03.06, Vienna, The Quantum Chemistry View on Relativistic Many-Particle Physics, Meeting of the EU-Network "Analysis of Large Quantum Systems", Erwin-Schrodinger-Institut for Mathematical Physics

02.11.05, Potsdam, Infinite-Order Douglas-Kroll-Hess Theory, Seminar des AK Saalfrank

21.10.05, Munich, Infinite-Order Douglas-Kroll-Hess Theory, Oberseminar Analysis (AK Siedentop), LMU Munich

05.10.05, Jena, Relativity in chemistry - From theory to quantitative understanding of relativistic effects on chemical bonding, XIV. Krakow-Jena Symposium on Physical Chemistry

22.09.05, Smolenice/Bratislava, Infinite-Order Douglas-Kroll-Hess Theory, 13th European Seminar on Computational Methods in Quantum Chemistry, Slovakia

12.09.05, Dusseldorf, On the Calculation of Vibrational Raman Optical Activity (VROA) Spectra, GDCh-Jahrestagung 2005

05.07.05, Bonn, Convergence Characteristics of Quantum Chemical DMRG calculations, SPP 1145 ``Modern First-Principles Methods'' Berichtskolloquium

24.05.05 Zurich, Theory for Chemistry: Development of new quantum chemical methods for the study of molecular systems, Minisymposium on Theoretical Chemistry at ETH

16.04.05, Heyda, Neue quantenmechanische Verfahren fuer das Studium metallvermittelter Reaktionen, SFB-436-Meeting

07.04.05, Muelheim, Infinite-Order Douglas-Kroll-Hess Theory, REHE 2005 - International Conference on Relativistic Effects in Heavy Element Chemistry and Physic, Germany

18.01.05, Bonn, Theorie fuer die Chemie: Entwicklung neuer quantenchemischer Verfahren fuer das Studium molekularer Systeme, Vorstellungsvortrag W3-Professur fuer Theoretische Chemie

10.12.04, Koeln, The Infinite-Order Douglas—Kroll—Hess Method, Theoretische Chemie Seminar

02.12.04, Geneva, Theory for Chemistry: Development of new quantum chemical methods for the study of molecular systems, application for vacant position "Professor in Computational Chemistry"

30.11.04, Bochum, Theorie fuer die Chemie: Entwicklung neuer quantenchemischer Verfahren fuer das Studium molekularer Systeme, Vorstellungsvortrag C3-Professur fuer Theoretische Chemie

11.11.04, Groningen, Theory for Chemistry: Development of new quantum chemical methods for the study of molecular systems, application for vacant position "Professor in Theoretical Chemistry"

05.11.04, Berlin, Quantenchemische Studien zur direkten und templatgesteuerten N2-Aktivierung durch Uebergangsmetallkomplexe, Graduiertenkolleg "Synthetische, mechanistische und reaktionstechnische Aspekte von Metallkatalysatoren"

12.10.04, Lauterbad, Theoretical studies on direct and templated N2 activation by transition metal complexes, Joint Workshop mit den SFBs 626, 583, 623 und 436

01.10.04, Frankfurt, Computerchemie fuer Uebergangsmetallkomplexe, Vorstellungsvortrag C3/W3-Professur fuer Computational Chemistry

24.07.04, Cambridge/UK, On the exact decoupling of the Dirac Hamiltonian, ESF/HAMEC meeting, Cambridge University, England

15.06.04, Jena, Theorie fuer die Chemie: Entwicklung neuer quantenchemischer Verfahren fuer das Studium molekularer Systeme, Vorstellungsvortrag C3-Professur fuer Computational Chemistry

25.03.04, Erlangen, The bottom-up approach in theoretical bioinorganic chemistry, Biocatalysis-Workshop der DFG

18.03.04, Reinhardswaldschule, Theoretical methods for the efficient calculation of molecular vibrations, 3rd Workshop on Spectroscopy and Dynamics of Molecular Coils and Aggregates, Universitaet Goettingen

08.03.04, Dortmund, Gezielte Berechnung vorselektierter Schwingungen: Informationsgewinn durch Komplexitaetsreduktion, Chemiedozententagung, ADUC-Vortrag, Universitaet Dortmund

19/12/03, Bonn, Stickstoff-Fixierung unter milden Bedingungen: Beitraege der Theoretischen Chemie, Antrittsvorlesung, Universitaet Bonn

11/12/03, Bonn, Einfuehrung zum Problem der Biologischen Stickstoffixierung, Nitrogenase-Seminar der Theoretischen Chemie, Universitaet Bonn

04/12/03, Karlsruhe, Exakte Entkopplung des Dirac-Hamilton-Operators, Theoretische Chemie Seminar, Universitaet Karlsruhe

02/12/03, Marburg, Mode-Tracking: A new method for the calculation of pre-selected molecular vibrations, Theoretische Chemie Seminar, Universitaet Marburg

31.10.03, Bonn, Mode-Tracking — eine neue Methode zur Berechnung vorselektierter molekularer Schwingungen in großen Systemen, Theoretische Chemie Seminar, Universität Bonn

02/10/03, Gwatt, Mode-Tracking: A new method for the calculation of pre-selected molecular vibrations, Symposium for Theoretical Chemistry STC2003, Switzerland

09/09/03, New York City, Energy splittings of different spin states: a challenge for modern quantum chemical methods in transition metal chemistry, 226th ACS National Meeting

29/07/03, Berlin, Higher-orders in the Douglas-Kroll transformation, REHE 2003 conference

21/07/03, Bielefeld, Density Functional Theory for Structures, Energetics, and Spectroscopy of Transition Metal Complexes, Workshop of the Graduate School of Chemistry and Biochemistry

09/07/03, Zurich, The Generalised Douglas-Kroll Transformation, Theoretical Chemistry Seminar, University of Zurich

03/07/03, Munich, Quantenchemische Berechnungen mit Turbomole, Workshop Hochleistungsrechnen in Chemie und Biowissenschaften, Leibniz-Rechenzentrum München

21/05/03, Erlangen, Chiralitaet in der Chemie, Habilitationsvortrag

28/03/03, Erlangen, DFT calculations on transition metal complexes: prospects and obstacles, SFB-Symposium on Redoxactive Metal Complexes - Control of Reactivity via Molecular Architecture

17/03/03, Chemnitz, Gezieltes Aufstoebern relevanter Schwingungen: Wie man irrelevante Informationen erst gar nicht berechnet, Chemie-Dozententagung 2003

06/02/03, Düsseldorf,Die verallgemeinerte Douglas-Kroll-Transformation, Workshop-Seminar Relativistische Quantentheorie

03/12/02, Erlangen, Neue Untersuchungen zum Spincrossover-Phaenomen von Fe(phen)2(NCS)2, Seminar des Graduiertenkollegs `Elektronentransfer'

12/11/02, Stuttgart,Die verallgemeinerte Douglas-Kroll-Transformation, Seminar der Theoretischen Chemie

31/10/02, Zurich, Strategies for the quantum chemical calculation of vibrational spectra of large molecules, C4 seminar, ETH Zurich

19/09/02, Zeist/Utrecht, Quantum chemical calculation of Raman spectra for large molecules, 12th European Seminar on Computational Methods in Quantum Chemistry, Netherlands

19/07/02, Clausthal, Zum Problem der biologischen Stickstoff-Fixierung: Was wir von Modellverbindungen lernen koennen, Physikalisches Kolloquium, TU Clausthal

11/03/02, Koeln, DFT fuer Übergangsmetallkomplexe: Fallstricke und wie man sie umgeht, Chemie-Dozententagung 2002

18/12/01, Berlin, Zum Mechanismus der Nitrogenase, Organisch-Chemisches Seminar, Technische Universitaet Berlin

11/12/01, Erlangen, Zum Mechanismus der N_2-Reduktion durch Nitrogenase, Physikalisch-Chemisches Kolloquium, Universitaet Erlangen

09/11/01, Zurich, On the Mechanism of Nitrogenase, Theoretical Chemistry Seminar, University of Zurich

16/10/01, Budapest, Methods for Relativistic Electronic Structure Calculations on Atoms and Molecules, Seminar of the Central Research Institute for Physics of the Hungarian Academy of Science

11/10/01, Szeged, Methods for Relativistic Electronic Structure Calculations on Atoms and Molecules, Seminar of the Theoretical Physics Department, Hungary

20/09/01, Erlangen, The Secret of DMSO-Water Mixtures, Model(l)ing 2001 Conference

25/06/01, Erlangen, Quantenchemie der Elektronenuebertragung --- (II) Modelle fuer lokalisierte und delokalisierte Ladungsuebertragungszustaende, Elektronentransfer-Seminar des Graduiertenkollegs, FAU Erlangen-Nuernberg

18/06/01, Erlangen, Quantenchemie der Elektronenuebertragung --- (I) Grundlagen, Elektronentransfer-Seminar des Graduiertenkollegs, FAU Erlangen-Nuernberg

13/02/01, Erlangen, Nitrogenase model complexes: What do they teach us?, Theoretische Chemie Seminar, FAU Erlangen-Nuernberg

24/02/00, Juelich, Relativistic Electronic-Structure Calculations for Atoms and Molecules, Winterschool on Modern Methods and Algorithms of Quantum Chemistry

13/09/99, Freiberg, Self-consistent treatment of the frequency-independent Breit interaction in atomic structure calculations, 35. Symposium for Theoretical Chemistry `99, TU Bergakademie Freiberg

03/02/99, Zurich, Die frequenzunabhaengige Breit-Wechselwirkung in numerischen MCSCF Atomstrukturrechnungen, Organische Chemie Seminar, Universitaet Zurich, Schweiz

01/02/99, Erlangen, Die frequenzunabhaengige Breit-Wechselwirkung in numerischen MCSCF Atomstrukturrechnungen, Theoretische Chemie Seminar, FAU Erlangen-Nuernberg

15/01/99, Siegen, The frequency-independent Breit interaction in numerical MCSCF atomic structure calculations, Theoretische Chemie Seminar, Universitaet-GH Siegen

15/06/98, Cambridge/UK, A new relativistic MCSCF program for atomic structure calculations, Theoretical Chemistry Seminar, Department of Chemistry, Cambridge University, England

17/06/96, Bielefeld, Geschwindigkeitsraten-Theorie: 50 Jahre nach Kramers; Teil III Kramers Theorie, Theoretische Chemie Seminar, Universitaet Bielefeld

11/94, Bielefeld, DFTA - Ein Program fuer numerische Dichtefunktionalrechnungen an Atomen, Theoretische Chemie Seminar, Universitaet Bielefeld