Talks by Group Members
2024
Steiner, Miguel
Interactive guidance of automated approaches, Zoom (virtual), 14.02.2024, NCCR Catalysis WP4 Meeting
Weymuth, Thomas
Automated and Interactive Exploration of Chemical Reaction Networks: Towards Truly Predictive Theoretical Chemistry, Bergen (Norway), 08.02.2024, Seminar of the Department of Chemistry, University of Bergen
2023
Glaser, Nina
A flexible tensor train framework for quantum many-body calculations, Zurich (Switzerland), 12.12.2023, Colloquium of the Institute of Physical Molecular Science and the Laboratory of Physical Chemistry, ETH Zurich
Türtscher, Paul L.
Exploration of and Navigating through Chemical Reaction Networks, Edinburgh (United Kingdom), 28.11.2023, Chemistry Theory Seminar of the university of Edinburgh
Feldmann, Robin
Second-order self-consistent field algorithms: from classical to quantum nuclei, Stuttgart (Germany), 16.11.2023, MOANSI Annual Meeting
Feldmann, Robin
Quantum Chemistry without the Born--Oppenheimer approximation, Zurich (Switzerland), 14.11.2023, Colloquium of the Institute of Physical Molecular Science and the Laboratory of Physical Chemistry, ETH Zurich
Glaser, Nina
DMRG-based approaches to molecular quantum many-body problems, Copenhagen (Denmark), 29.09.2023, Quantum for Life Colloquium
Weymuth, Thomas
Automated and Interactive Exploration of Chemical Reaction Networks, Sapporo (Japan), 05.09.2023, 5th Conference of Theory and Applications of Computational Chemistry
Glaser, Nina
A DMRG-based Framework for Large-scale Quantum Many-body Calculations, Bern (Switzerland), 25.08.2023, SCS Fall Meting 2023
Steiner, Miguel
Steering automated mechanism exploration in chemical reaction space, The Hague (Netherlands), 21.08.2023, IUPAC World Chemistry Congress
Türtscher, Paul L.
Assessment of chemical reaction network exploration strategies and analysis methods, San Francisco (USA), 14.08.2023, ACS Fall Meeting
Glaser, Nina
Large-Scale Anharmonic Vibrational Calculations with the DMRG Algorithm, Vienna (Austria), 19.07.2023, Workshop "Tensor Network Methods in Quantum Dynamics"
Steiner, Miguel
Navigating chemical reaction space with a steering wheel, Zoom (virtual), 14.06.2023, NCCR Catalysis WP4 Meeting
Mörchen, Maximilian
Autonomous Active Space Calculations through AutoCAS, Bologna (Italy), 16.05.2023, 11th OpenMolcas Developers' Workshop
Baiardi, Alberto
Quantum Simulations beyond Electronic-Structure Methods: from Tensor Networks to Quantum Computing, Copenhagen (Denmark), 12.05.2023, Quantum Computing Applications in Chemical & Biochemical Engineering Workshop
Baiardi, Alberto
A New Toolbox for Tensor-Based Quantum-Chemical Simulations, Villigen (Switzerland), 10.05.2023, Invited Seminar at the Laboratory for Material Simulations
Baiardi, Alberto
Quantum Simulations beyond Electronic-Structure Methods: from Tensor Networks to Quantum Computing, Zurich (Switzerland), 04.05.2023, Quantum Center Lunch Seminar
Baiardi, Alberto
Disentangling Complex (Bio)Chemical Processes with Tensor Networks, Copenhaghen (Denmark), 17.04.2023, Quantum for Life Project Meeting
2022
Mörchen, Maximilian
How to get the key dynamic electron correlation energy in the case of strong correlation in molecules, Zurich (Switzerland), 13.12.2022, Colloquium of the Laboratory of Physical Chemistry, ETH Zurich.
Gugler, Stefan
Exploiting machine learning for quantum chemistry, Braunschweig (Germany), 16.11.2022, Technische Universität Braunschweig.
Müller, Charlotte
Real-time Haptic Quantum Chemistry for Chemistry Education, Zurich (Switzerland), 29.11.2022, Colloquium of the Laboratory of Physical Chemistry, ETH Zurich.
Miguel Steiner
Autonomous first-principles-based exploration of catalytic processes, Zurich (Switzerland), 29.11.2022, Colloquium of the Laboratory of Physical Chemistry, ETH Zurich.
Gugler, Stefan
Exploiting machine learning for quantum chemistry, New Brunswick (Canada), 27.10.2022, QuNB Group Meeting, University of New Brunswick.
Csizi, Katja-Sophia
Automated Construction of Quantum Classical Hybrid Models – The Example of O2-Activation in Rieske Dioxygenases, Zurich (Switzerland), 20.09.2022, Colloquium of the Laboratory of Physical Chemistry, ETH Zurich
Gugler, Stefan
Exploiting machine learning for quantum chemistry, Zurich (Switzerland), 20.09.2022, Colloquium of the Laboratory of Physical Chemistry, ETH Zurich
Türtscher, Paul
Pathfinder – A Route Planner for Chemical Reaction Networks, Zurich (Switzerland), 08.09.2022, SCS Fall Meeting 2022.
Baiardi, Alberto
Computational Strategies for the Characterization of Strongly-Correlated Chemical Systems, Ischia (Italy), 05.09.2022, Ischia Summer Modeling 2022.
Müller, Charlotte
SCINE Interactive: A quantum-based virtual learning environment for chemistry with haptic feedback, Zollikofen (Switzerland), 22.08.2022, EARLI SIG 6 & 7 Conference 2022.
Baiardi, Alberto
New Density Matrix Renormalization Group-based Methods for Molecular Simulations, Zoom (virtual), 12.07.2022, International Conference on Theoretical and High Performance Computational Chemistry 2022.
Baiardi, Alberto
Computational Strategies for the Characterization of Strongly Correlated Chemical Systems, Torun (Poland), 22.06.2022, 25th International Workshop on Quantum Systems in Chemistry, Physics and Biology.
Weymuth, Thomas
The Transferability Limits of Static Benchmarks, Lausanne (Switzerland), 22.06.2022, CECAM Workshop "Error control in first-principles modelling".
Baiardi, Alberto
New Density Matrix Renormalization Group-based Methods for Molecular Simulations, Uppsala (Sweden), 10.06.2022, 10th OpenMolcas Developers' Workshop.
Unsleber, Jan
Autonomous quantum chemical mechanism exploration to aid artificial intelligence driven synthesis planning and catalyst design, Zurich (Switzerland), 10.06.2022, NCCR Catalysis Annual Event.
Weymuth, Thomas
Uncertainty Quantification in Quantum Chemistry, Uppsala (Sweden), 09.06.2022, 10th OpenMolcas Developers' Workshop.
Baiardi, Alberto
New Density Matrix Renormalization Group-based Methods for Molecular Simulations, Duisburg-Essen (Germany), 20.05.2022, Invited Seminar at the "Theorie Kolloqium", Department of Physics, University of Duisburg-Essen.
Unsleber, Jan
Chemoton 2.0: Autonomous exploration of Chemical Reaction Network, Zoom (virtual), 16.05.2022, Invited Presentation at BASF.
Unsleber, Jan
Chemoton 2.0: Autonomous exploration of Chemical Reaction Network, Zoom (virtual), 11.05.2022, Invited Presentation at Covestro.
Steiner, Miguel
Autonomous theoretical exploration of catalytic systems, Zoom (virtual), 06.05.2022, NCCR Catalysis WP3 Meeting
Müller, Charlotte
Learning Chemical Concepts from Haptic Feedback: A Qualitative Study, Zoom (virtual), 25.02.2022, Future Learning Initative Colloquium, ETH Zurich.
Baiardi, Alberto
Computational Strategies for the Characterization of Strongly Correlated Chemical Systems, St. Simons Island (Georgia, USA), 15.02.2022, 61th Sanibel Symposium.
Unsleber, Jan
Developing Software in an Academic Setting - Lessons Learned in Computational Chemistry, Münster (Germany), 03.02.2022, IVV Colloquium.
Steiner, Miguel
Automated Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis, Zoom (virtual), 20.01.2022, European Young Chemists' Meeting.
2021
Baiardi, Alberto
Classical and Quantum Algorithms for the Characterization of Strongly Correlated Chemical Systems, Montpellier (France), 18.11.2021, Journées Prospectives du Réseau Français de Chimie Théorique 2021.
Steiner, Miguel
Catalytic Mechanisms with Chemoton, Zoom (virtual), 17.11.2021, NCCR Catalysis WP4 Meeting
Baiardi, Alberto
Pushing the limits of the Density Matrix Renormalization Group: from vibrational spectroscopy to quantum dynamics, Online, 22.09.2021, 57th Symposium on Theoretical Chemistry.
Baiardi, Alberto
Pushing the limits of the Density Matrix Renormalization Group: from vibrational spectroscopy to quantum dynamics, Online, 10.09.2021, SCS Fall Meeting 2021.
Weymuth, Thomas
Immersive Interactive Quantum Mechanics for Teaching and Learning Chemistry, Online, 10.09.2021, SCS Fall Meeting 2021.
Baiardi, Alberto
The QCMaquis project: recent developments and future challenges, Online, 01.07.2021, 9th OpenMolcas Developers' Meeting.
Baiardi, Alberto
external pageQuantum Dynamics with the Time-Dependent Density Matrix Renormalization Groupcall_made, Online, 11.03.2021, Virtual Focus Workshop "Tensor product methods for strongly correlated molecular systems"
Troyer, Matthias, von Burg, Vera, Low, Guang Hao
Achieving Practical Quantum Advantage in Chemistry Simulations, Online, 25.02.2021, Lorentz-CECAM Workshop "Useful Quantum Computing for Quantum Chemistry"
von Burg, Vera, Low, Guang Hao
Quantum computing enhanced computational catalysis, Online, 04.02.2021, 24th Annual Conference on Quantum Information Processing
2020
Steiner, Miguel
Chemoton – Automated exploration in homo- and heterogeneous catalysis, Zoom (virtual), 16.12.2020, NCCR Catalysis WP4 Meeting
Ollitrault, Pauline
Non-adiabatic molecular dynamics with quantum computer, Online, 09.12.2020, 20th Asian Quantum Information Science Conference
Christoph Brunken
Self-parametrizing system-focused atomistic models, Online, 20.10.2020, Physical Chemistry Colloquium, ETH Zurich
Ollitrault, Pauline
Quantum chemistry using quantum computer, variational algorithms, Online, 15.10.2020, IEEE Quantum Week
Vera von Burg
Dynamic electron correlation in the strong correlation limit: The biggest unsolved problem in electronic structure theory, Online, 06.10.2020, Physical Chemistry Colloquium, ETH Zurich
Müller, Charlotte
Haptic Quantum Chemistry: How Feeling Forces can Facilitate Learning about Reactivity”, Online, 25.09.2020, FLI Colloquium, ETH Zurich
Brunken, Christoph
Self-Parametrizing System-Focused Atomistic Models, Online, 25.08.2020, SCS Fall Meeting 2020
Grimmel, Stephanie
external pageAutomated Exploration of Chemical Reaction Networks - A Journey through Chemical Spacecall_made, Online, 30.06.2020, Lindau Nobel Laureate Meetings 2020 Online Science Days
Ollitrault, Pauline
qEOM for the calculation of molecular excited states on quantum computers, Zurich (Switzerland), 06.02.2020, SACC Spring Meeting
Baiardi, Alberto
The time-dependent density matrix renormalization group for quantum dynamics, Zurich (Switzerland), 30.01.2020, 8th C4 Workshop, ETH Zurich
2019
Gugler, Stefan
Gaussian process-based refinement of weak intermolecular forces, Boston (USA), 03.12.2019, Materials Research Society (MRS) Fall Meeting 2019
Knecht, Stefan
Electronic structure theory for the chemistry of heavy- and superheavy elements, Darmstadt (Germany), 29.11.2019, Seminar of Applicants for “Staff Scientist in Theoretical Chemistry of the Heaviest Elements", GSI Darmstadt
Baiardi, Alberto
Electronic and Nuclear Quantum Dynamics with the Time-Dependent Density Matrix Renormalization Group, Shanghai (China), 21.11.2019, 2nd Quantum International Frontiers
Knecht, Stefan
Exploration of molecular properties and chemical bonding of f - and superheavy elements, Strasbourg (France), 03.10.2019, Seminar of the Laboratoire de Chimie Quantique, University of Strasbourg
Baiardi, Alberto
Quantum Dynamics with the Time-Dependent Density Matrix Renormalization Group, Rostock (Germany), 26.09.2019, 55th Symposium on Theoretical Chemistry
Baiardi, Alberto
Efficient simulation of vibronic spectra: from harmonic models to tensor-network approaches, Rende (Italy), 20.09.2019, 6th Congress of the Theory and Computation Section of the Italian Chemical Society
Freitag, Leon
Towards ab-initio surface-hopping dynamics with a density matrix renormalization group self-consistent field approach, Burg Schlaining (Austria), 10.09.2019, 17th Central European Symposium on Theoretical Chemistry
Knecht, Stefan
Electronic Structure Theory for the whole Periodic Table of the Elements, Wilhelmshaven (Germany), 27.08.2019, 6th International Conference on the Chemistry and Physics of the Transactinide Elements
Knecht, Stefan
Exploration of f-Element Chemistry and Chemical Bonding, Dresden (Germany), 31.07.2019, Seminar of the Institute of Resource Ecology, HDZR Dresden-Rossendorf
Knecht, Stefan
Exploration of f-Element Chemistry and Chemical Bonding, Erlangen (Germany), 15.07.2019, Seminar of the Institute of Inorganic Chemistry, University of Erlangen
Knecht, Stefan
Electronic Structure Theory for the whole Periodic Table of the Elements, Heidelberg (Germany), 04.07.2019, 9th Molecular Quantum Mechanics Conference
Unsleber, Jan
Strategies and Requirements for the Automated Exploration of Complex Chemical Reaction Networks, Heidelberg (Germany), 02.07.2019, 9th Molecular Quantum Mechanics Conference
Baiardi, Alberto
New approaches for targeting excited states with DMRG, Toulouse (France), 19.06.2019, Workshop "Theoretical and Computational Inorganic Photochemistry: Methodological Developments, Applications and Interplay with Experiments" of the Centre Européen de Calcul Atomique et Moléculaire (CECAM)
Freitag, Leon
State-average DMRG-SCF gradients, Minneapolis (United States), 13.06.2019, 7th MOLCAS Developers' Workshop
Baiardi, Alberto
DMRG for Vibrational Spectroscopy, Zurich (Switzerland), 05.06.2019, 6th C4 Workshop, University of Zurich
Unsleber, Jan
The Chemoton Project for Chemical Reaction Space Exploration, Zurich (Switzerland), 05.06.2019, 6th C4 Workshop, University of Zurich
Weymuth, Thomas
Computational Raman Optical Activity, Zurich (Switzerland), 05.06.2019, 4th ETH Raman Workshop, ETH Zurich
Knecht, Stefan
Probing the chemistry of heavy elements with quantum chemical methods: from concepts to molecular properties, Marburg (Germany), 04.06.2019, Seminar of the Institute of Theoretical Chemistry, University of Marburg
Weymuth, Thomas
Quantifying the Uncertainty of Quantum Chemical Calculations, Lausanne (Switzerland), 21.05.2019, Workshop "Computational Mathematics for Model Reduction and Predictive Modelling in Molecular and Complex Systems" of the Bernoulli Center (CIB) and the Centre Européen de Calcul Atomique et Moléculaire (CECAM), EPFL.
Weymuth, Thomas
Applications and Challenges of Computational Raman Optical Activity, Leiden (Netherlands), 25.04.2019, Workshop "Chirality in Industry: Integrated Solutions for Vibrational Circular Dichroism", Lorentz Center, University of Leiden
Knecht, Stefan
Probing the chemistry of heavy elements with quantum chemical methods: from concepts to spectroscopic properties, Mainz (Germany), 07.02.2019, Joint Seminar of the Institutes of Theoretical Chemistry and Nuclear Chemistry, University of Mainz
Knecht, Stefan
Parallel Relativistic Multiconfigurational Electronic Structure Theory, Kobe (Japan), 15.01.2019, International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics 2019
2018
Knecht, Stefan
Electronic Structure Theory for the whole Periodic Table of the Elements, Zurich (Switzerland), 27.11.2018, Introductory lecture, ETH Zurich
Baiardi, Alberto
DMRG-based methods for strong electronic and vibrational correlations, Rostock (Germany), 30.10.2018, Invited talk, University of Rostock
Weymuth, Thomas
Statistical Analysis of Semiclassical Dispersion Corrections, Halle (Germany), 19.09.2018, 54th Symposium on Theoretical Chemistry
Freitag, Leon
Density matrix renormalization group (DMRG) based methods for strong correlation and spin-state problems, Donostia-San Sebastián (Spain), 17.09.2018, Theoretical Methods in Molecular Spintronics (TMSPIN) Workshop
Baiardi, Alberto
Vibrational density matrix renormalization group, Brescia (Italy), 13.09.2018, 6th International Conference on Vibrational Optical Activity
Husch, Tamara
Achieving a Favorable Trade-off between Accuracy and Computational Efficiency for Quantum Chemical Methods, Lausanne (Switzerland), 07.09.2018, SCS Fall Meeting 2018
Husch, Tamara
Achieving a Favorable Trade-off between Accuracy and Computational Efficiency for Single-Determinant Methods, West Dover, Vermont (United States of America), 21.07.2018, Gordon Research Seminar on Computational Chemistry
Stein, Christopher J.
Modern Quantum-Chemical Concepts and Methods for Complex Systems, Bremen (Germany), 09.07.2018, Seminar of Applicants for a Junior Professorship in Theoretical Chemistry, University of Bremen
Baiardi, Alberto
From electronic to vibrational correlation: the vibrational density matrix renormalization group, Strasbourg (France), 25.06.2018, Satellite Meeting "Strong Correlation in Electronic Structure Theory" to the 16th International Congress of Quantum Chemistry
Stein, Christopher J.
Automated Multi-Configurational Calculations, Strasbourg (France), 25.06.2018, Satellite Meeting "Strong Correlation in Electronic Structure Theory" to the 16th International Congress of Quantum Chemistry
Knecht, Stefan
New developments for matrix-product state wave functions, Strasbourg (France), 25.06.2018, Satellite Meeting "Strong Correlation in Electronic Structure Theory" to the 16th International Congress of Quantum Chemistry
Stein, Christopher J.
Modern Quantum-Chemical Concepts and Methods for Complex Systems, Würzburg (Germany), 09.04.2018, Seminar of Applicants for a Junior Professorship in Theoretical Supramolecular Chemistry, Julius-Maximilians-Universität Würzburg
Freitag, Leon
QCMaquis in MOLCAS: Capabilities and Applications, Leuven (Belgium), 04.04.2018, 6th MOLCAS Developers' Workshop
Knecht, Stefan
New Developments for Matrix-Product State Wave Functions, New Orleans (United States of America), 19.03.2018, ACS National Meeting
Knecht, Stefan
Relativistic Effects in the Condensed Phase: Why is Mercury Liquid at Room Temperature?, Zurich (Switzerland), 26.02.2018, Trial lecture for Habilitation, ETH Zurich
Stein, Christopher J.
Advancing Catalysis with Modern Quantum-Chemical Concepts and Methods, Darmstadt (Germany), 27.02.2018, Seminar of Applicants for an Assistant Professorship in Theoretical Chemistry, Technical University Darmstadt
Vaucher, Alain
Interactive Quantum Chemistry, Engelberg (Switzerland), 16.02.2018, "Computational Toolbox" Winterschool 2018 of University of Basel
2017
Baiardi, Alberto
Vibrational Density Matrix Renormalization Group, Pisa (Italy), 30.11.2017, Advances in Computational Modelling: from Isolated Molecules to Soft Matter
Freitag, Leon
Multiconfigurational Quantum Chemistry with the CASSCF Approach in Molcas, Uppsala (Sweden), 21.11.2017, 8th MOLCAS Users' Workshop
Knecht, Stefan
Spin-orbit coupling approaches based on matrix-product-state wave functions: Exploring magnetic properties of f-elements, Marburg (Germany), 03.09.2017, 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics
Mühlbach, Adrian H.
Real-Time Quantum Chemistry, Basel (Switzerland), 22.08.2017, 53rd Symposium on Theoretical Chemistry
Stein, Christopher J.
Automated Multi-Configurational Calculations, Basel (Switzerland), 22.08.2017, 53rd Symposium on Theoretical Chemistry
Simm, Gregor N.
Automated Exploration of Complex Chemical Reaction Networks, Basel (Switzerland), 21.08.2017, 53rd Symposium on Theoretical Chemistry
Knecht, Stefan
New developments for matrix-product state wave functions, Shropsire (United Kingdom), 13.07.2017, 17th European Seminar on Computational Methods in Quantum Chemistry
Baiardi, Alberto
Accurate Calculation of Vibrational Energies from the Density Matrix Renormalization Group, Anacapri (Italy), 21.04.2017, Workshop ERC “Development of a Research Environment for Advanced Modelling of Soft Matter"
Stein, Christopher J.
Vibrational Density Matrix Renormalization Group, Zurich (Switzerland), 20.04.2017, MOLIM 2017 - Molecules in Motion, International Workshop on Molecular Quantum Dynamics and Kinetics, ETH Zurich
Knecht, Stefan
New developments for matrix-product state wave functions, Pisa (Italy), 11.04.2017, Molecular Properties and Computational Spectroscopy 2017
Muolo, Andrea
Schrodinger and Dirac solutions to few-body problems, New Orleans, LA (United States of America), 16.03.2017, APS March Meeting 2017
Freitag, Leon
NEVPT2 with DMRG and Cholesky decomposition: application to spin-crossover compounds, Jerusalem (Israel), 09.02.2017, 5th Molcas Developers' Workshop
Stein, Christopher J.
Automated Selection of Active Orbital Spaces, Jerusalem (Israel), 09.02.2017, 5th Molcas Developers' Workshop
Knecht, S.
Novel multiconfigurational wave function approaches: from energies to molecular properties, Strasbourg (France), 30.01.2017, Laboratoire de Chimie Quantiques (Université Strabourg)
Husch, Tamara
Uncertainty Quantification for Quantum Chemical Models of Complex Reaction Networks, Rüschlikon (Switzerland), 26.01.2017, C4 Workshop
Simm, Gregor N.
Heuristics-Guided Exploration of Reaction Mechanisms, Rüschlikon (Switzerland), 26.01.2017, C4 Workshop
Knecht, S.
Novel multiconfigurational wave function approaches: from energies to molecular properties, Toulouse (France), 12.01.2017, Laboratoire de Chimie et Physique Quantiques (Université Paul Sabatier Toulouse III)
2016
Muolo, Andrea
From non-relativistic pre-Born-Oppenheimer theory to molecular structure, Zurich (Switzerland), 15.09.2016, SCS Fall Meeting
Stein, Christopher J.
Quantitative Reaction Energies from an Automated Multi-Configurational Approach, Zurich (Switzerland), 15.09.2016, SCS Fall Meeting
Haag, M., Vaucher, A., Reiher M.
Interactive Exploration of Chemical Reactivity in Education, Zurich (Switzerland), 15.09.2016, Future of Chemical Education, Workshop within the SCS Meeting
Freitag, L.
Novel multiconfigurational methods for large molecules: application to spin-crossover compounds, Krakow, (Poland), 08. - 09.09.2016, COST Action CM 1305 (ECostBio) 5th scientific workshop
Keller, S.
The Density Matrix Renormalization Group Algorithm, Stanford(USA), 16.02.2016, Group Seminar at Stanford University
Knecht, S.
The electron correlation problem in the lower part of the periodic table, Tokyo (Japan), 25. - 28.09.2016, Current Trends and Future Directions in Relativistic Many Electron Theories (RMET 2016)
Knecht, S.
The electron correlation problem in the lower part of the periodic table, Grand Forks, ND (United States of America), 17. - 22.07.2016, ISTCP IX.
Knecht, S.
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation, Odense (Denmark), 29.05 - 01.06 2016, Dirac developers meeting, SDU Odense
Knecht, S.
The electron correlation problem in the lower part of the periodic table, Uppsala (Sweden), 26.06. - 01.07.2016, The 8th Molecular Quantum Mechanics
Knecht, S.
Towards large-scale quantum chemistry with second-generation DMRG, Lugano (Switzerland), 12. -14.06.2016, ADAC Workshop Switzerland 2016
Knecht, S.
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation, Strasbourg, (France), 08.04.2016, MCFUNEX kick-off meeting, Strong correlation in quantum chemistry
Knecht, S.
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation, Duesseldorf (Germany), 07.01.2016, Institute for Theoretical Chemistry, University of Düsseldorf
2015
Knecht, S.
The electron correlation problem in the lower part of the periodic table, Zurich, (Switzerland), 15.02.2015, Physical Chemistry Colloquium at ETH
Knecht, S.
The electron correlation problem in the lower part of the periodic table, Mariapfarr, (Austria), 22.–27.02.2015, VIIIth Workshop on Modern Methods in Quantum Chemistry
Knecht, S.
Entanglement measures and dynamic electron correlation approaches for DMRG wave functions, Siena, (Italy), 13.–15.04.2015, 3rd Molcas Developers Workshop
Knecht, S.
The electron correlation problem in the lower part of the periodic table, Perugia (Italy), 16.04.2015, Theoretical and Computational Chemistry Lab, Università degli studi di Perugia
Knecht, S.
The electron correlation problem in the lower part of the periodic table, Beijing, (China), 13.-16.06.2015, New frontiers of relativistic quantum chemistry
Knecht, S.
The electron correlation problem in the lower part of the periodic table, Middelfart, ( Denmark), 24.-26.08.2015, Open shells, open questions
Knecht, S.
DMRG in quantum chemistry, Altavilla Milicia, Sicily (Italy), 06.-19.09.2015, 15th European Summer school in quantum chemistry
Hedegård, E.
Exploring Large Systems with Multiconfigurational Wave Functions, Middelfart, (Denmark), 24.-26.08.2015, Open Shells, Open Questions (Erik D. Hedegård, Stefan Knecht, Hans Jørgen Aa. Jensen and Markus Reiher)
Hedegård, E.
Dynamic correlation for DMRG from DFT, Bödefeld, (Germany), 15.-19.09.2015, 2nd Joint Seminar on Purpose-Driven Quantum Chemistry
Hedegård, E.
Treating Solutes and Protein Chromophores Properly: Polarizable Embedding with Correlated Wave Functions, Potsdam, (Germany), 20.-24.09.2015, 51st Symposium on Theoretical Chemistry, Chemistry in Motion
Husch, T.
Successes and limitations of semiempirical methods for transition-metal systems, Bödefeld, (Germany), 15.-19.09.2015, 2nd Joint Seminar on Purpose-Driven Quantum Chemistry
Kovyrshin, A.
Tensor Network Parameterizations for Strong-Correlation Problems, Telluride, Colorado, (United States of America), 10.08.2015, Novel Computing Approaches to Quantum Chemistry
Krausbeck, F.
Construction of scaffolds for transition-metal catalysts, Bödefeld, (Germany), 15.-19.09.2015, 2nd Joint Seminar on Purpose-Driven Quantum Chemistry
Muolo, A.
Pre-Born-Oppenheimer theory for small systems, Bödefeld, (Germany), 15.-19.09.2015, 2nd Joint Seminar on Purpose-Driven Quantum Chemistry
Proppe, J.
Theoretical Moessbauer spectroscopy, Bödefeld, (Germany), 15.-19.09.2015, 2nd Joint Seminar on Purpose-Driven Quantum Chemistry
Simm, G.
DFT studies on Schrock dinitrogen catalysis, Bödefeld, (Germany), 15.-19.09.2015, 2nd Joint Seminar on Purpose-Driven Quantum Chemistry
Stein, C.
Towards black-box DMRG calculations, Bödefeld, (Germany), 15.-19.09.2015, 2nd Joint Seminar on Purpose-Driven Quantum Chemistry
Vaucher, A.
Response time of quantum-chemical calculations during real-time reactivity explorations, Lausanne, (Switzerland), 04.09.2015, SCS Fall Meeting
Real-time quantum chemistry, Bödefeld, (Germany), 15.-19.09.2015, 2nd Joint Seminar on Purpose-Driven Quantum Chemistry
2014
Knecht, S.
The density matrix renormalization group in a nutshell, Odense, (Denmark), 7.3.2014, Seminar on Theoretical Chemistry, SDU Odense
Knecht, S.
What could CMake do for Molcas, Alcala de Henares (Spain), 24.-26.3.2014, 2nd Molcas developers' workshop
Knecht, S.
On the electron correlation problem in quantum chemistry, Paris (France), 14.-18.4.2014, workshop - Numerical methods for high-dimensional problems, Ecole des Ponts Paristech
Knecht, S.
Recent advances in theoretical tools for f-element chemistry, Erlangen-Nuremberg (Germany), 19.5.2014, Seminar on Theoretical Chemistry, University Erlangen-Nuremberg
Knecht, S.
Zurich node status report - new features for Dirac, Odense (Denmark), 30.6.2014, Annual Dirac developers' workshop, SDU Odense
Knecht, S.
Relativistic Density Matrix Renormalization Group, Kleedorf, Franconia (Germany), 17. - 21.08.2014, 1st Joint Seminar on Purpose-Driven Quantum Chemistry
Knecht, S.
Four-component density matrix renormalization group, Zurich (Switzerland), 11.9.2014, SCS Fall meeting, University Zurich
Knecht, S.
Relativistic density matrix renormalization group, Vienna (Austria), 14.-18.9.2014, 50th Symposium on Theoretical Chemistry
Knecht, S.
Relativistic density matrix renormalization group, Smolenice Castle (Slovakia), 20.-24.9.2014, 11th International Conference on relativistic effects in heavy-element chemistry and physics
Knecht S.
Calculation of excitation energies for heavy-element systems (3 lectures), U Helsinki (Finland), 30th Winter School in Theoretical Chemistry: Theoretical f-Element Chemistry, 15.-18.12.2014
Ma, Y.
Implementation of DMRG in MOLCAS, Alcala de Henares (Spain), 24.-26.3.2014, 2nd MOLCAS developers' workshop
Ma, Y.
Progress on DMRG-SCF Gradients for State-specific and State-averaged Cases, Kleedorf, Franconia (Germany), 17. - 21.08.2014, 1st Joint Seminar on Purpose-Driven Quantum Chemistry
Haag, M.
Breaking the wall of human-molecule interaction, Zurich (Switzerland), 23.09.2014, Falling Walls Lab Zurich 2014
Haag, M.
Breaking the wall of human-molecule interaction, Berlin (Germany), 8.11.2014, Falling Walls Lab Final, 2014
Haag, M.
Real-Time Quantum Chemistry, Kleedorf, Franconia (Germany), 17. - 21.08.2014, 1st Joint Seminar on Purpose-Driven Quantum Chemistry
Hedegård, E.
Combining strengths of DFT and Wave Functions: The short-range DFT-DMRG method, Kleedorf, Franconia (Germany), 17. - 21.08.2014, 1st Joint Seminar on Purpose-Driven Quantum Chemistry
Krausbeck, F.
Practical Realizations of Gradient-driven Molecule Design, Kleedorf, Franconia (Germany), 17. - 21.08.2014, 1st Joint Seminar on Purpose-Driven Quantum Chemistry
Bergeler, M.
Mode-Tracking Based Stationary-Point Optimization, Kleedorf, Franconia (Germany), 17. - 21.08.2014, 1st Joint Seminar on Purpose-Driven Quantum Chemistry
Proppe, J.
Communication through molecular bridges, Kleedorf, Franconia (Germany), 17. - 21.08.2014, 1st Joint Seminar on Purpose-Driven Quantum Chemistry
Finkelmann, A.
Chemical Reactivity of Hydrogenases, Kleedorf, Franconia (Germany), 17. - 21.08.2014, 1st Joint Seminar on Purpose-Driven Quantum Chemistry
Kovyrshin, A.
Adaptive Tensor Network Parameterizations of the Electronic Wave Function for Application in Strong-Correlation Problems, Kleedorf, Franconia (Germany), 17. - 21.08.2014, 1st Joint Seminar on Purpose-Driven Quantum Chemistry
Keller, S.
The first truly MPS-based QC-DMRG program, Kleedorf, Franconia (Germany), 17. - 21.08.2014, 1st Joint Seminar on Purpose-Driven Quantum Chemistry
Simmen, B.
Pre-Born-Oppenheimer Theory with Explicitly Correlated Wave Functions, Zürich (Switzerland), 6.5.2014, Kolloquium, Laboratorium für Physikalische Chemie, ETHZ, Zürich
Simmen, B.
Developments for a Relativistic Four-Component Many-1/2-Fermion Theory, Denver, CO (United States of America), 6.3.2014, APS March Meeting
2013
Haag, M.P.
Real-time Quantum Chemistry, Zürich (Switzerland), 26.11.2013, Kolloquium, Laboratorium für Physikalische Chemie, ETHZ, Zürich
2012
Boguslawski, K.
Tensor decompositions, entanglement, and other unconventional approaches to challenging problems in transition metal chemistry, Dresden (Germany), 4.-6.09.2013, Entanglement Based Approaches in Quantum Chemistry
Weymuth, T.
Theoretical Raman Optical Activity Spectroscopy for Large Molecules, Pisa (Italy), 25.09.2012, CECAM Workshop Vibrational Optical Activity: Interplay of Theory and Experiment
Boguslawski, K.
Modern Multi-Determinantal Total-State Wave Functions and their Relation to One-Electron Pictures like Valence Bond Theory, Paris (France), 19.07.2012, Paris 2012 Workshop on ab initio Valence Bond theory
Stiebritz, M.
Hydrogenases and Oxygen - Theoretical Studies into Thermodynamics and Kinetics of Oxygen-Induced Inhibition, South Hadley, MA (United States of America), 11.06.2012, Gordon Research Conference, Iron-Sulfur Enzymes
Weymuth, T.
Identifying Protein β-Turns with Vibrational Raman Optical Activity, Rüschlikon (Switzerland), 31.05.2012, C4 Seminar, IBM Research Switzerland
Bergeler, M.
Concepts from symmetrized Cubane Models? Bochum (Germany), 23.-24.05.2012, Scientific Exchange Meeting with Happe Group (DACH collaborative project), Ruhr University
Bruska, M.K.
ROS Formation & Regioselectivity of Attack, Bochum (Germany), 23.-24.05.2012, Scientific Exchange Meeting with Happe Group (DACH collaborative project), Ruhr University
Finkelmann, A.R.
Kinetics of [Fe] and [FeFe] hydrogenases: O2 inhibition vs. ordinary catalytic cycle, Bochum (Germany), 23.-24.05.2012, Scientific Exchange Meeting with Happe Group (DACH collaborative project), Ruhr University
Stiebritz, M.
[FeFe] hydrogenase and dioxygen, Bochum (Germany), 23.-24.05.2012, Scientific Exchange Meeting with Happe Group (DACH collaborative project), Ruhr University
2011
Bruska, M.K.
Electronic structure and oxygen vacancies in PdO and ZnO: validation of DFT models, Warsaw (Poland), 22.06.2011, Accelrys UGM7, Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw
Boguslawski, K.
The DMRG Algorithm in Quantum Chemistry, Amsterdam (The Netherlands), 28.01.2011, Center for Multiscale Modeling Vrije Universiteit Amsterdam
Weymuth, T.
Identifying Protein beta-Turns with Vibrational Raman Optical Activity, Karlsruhe (Germany), 16.2.2011, Theoretical Chemistry Seminar KIT
Donald, S.M.A.
Computational methods for finding the ideal nitrogen fixation catalyst, Lausanne (Switzerland), 09.09.2011, Swiss Chemical Society (SCS) fall meeting
2010
Mátyus E., Hutter J., Müller-Herold U., Reiher M.
Molecular structure calculations without clamping the nuclei, Zurich (Switzerland), September 2010, Swiss Chemical Society (SCS) Fall Meeting
Stiebritz M., Bruska M.K., Reiher M.
The Role of Ligand Compound Space and Protein Environment in Dioxygen Induced Inhibition of [FeFe]-Hydrogenase, Zurich (Switzerland), September 2010, Swiss Chemical Society (SCS) Fall Meeting
Boguslawski, K.
The DMRG Algorithm in Quantum Chemistry, Karlsruhe (Germany), September 2010, Karlsruhe Institute of Technology (KIT)
Stiebritz M.
The role of ligand compound space and protein environment for the oxygen induced inhibition of [FeFe] hydrogenase, Uppsala (Sweden), 01.07.2010, 9th International Hydrogenase Conference
Mátyus E., Hutter J., Müller-Herold U., Reiher M.
Contributed talk: Nonadiabatic quantum chemistry: molecular structure calculations without clamping the nuclei, Sommaroy (Norway), 25.06.2010, Quantum Chemistry beyond the Arctic Circle
Marti K.H.
Efficient Parametrization of the Electronic Wave Function: From Matrix Product States to Tensor Network states, Marburg (Germany), 27.05.2010, University of Marburg
2009
Jacob, C.
Localized vibrations as a tool for understanding spectra of biomolecules, Amsterdam (The Netherlands), November 2009, Theoretical Chemistry Seminar, VU University Amsterdam
Jacob, C.
Localized vibrations as tool for understanding spectra of biomolecules, Zürich (Switzerland), 6.10.2009, Kolloquium, Laboratorium für Physikalische Chemie, ETHZ, Zürich
Liégeois, V.
Poster-Talk: State-Averaged Density Matrix Renormalization Group Calculations for Unsaturated Organic Molecules, Lausanne (Switzerland), September 2009, Swiss Chemical Society (SCS) Fall Meeting
Jacob, C.
Subsystem Approaches for Quantum Chemistry, Karlsruhe (Germany), September 2009, Center for Functional Nanostructures (CFN)
Jacob, C.
Analysis of vibrational spectra of polypeptides in terms of localized vibrations, Lausanne (Switzerland), September 2009, Swiss Chemical Society (SCS) Fall Meeting
Jacob, C.
Understanding the Raman Optical Activity Spectra of Polypeptides with Localized Vibrations, Oslo (Norway), June 2009, Molecular Properties '09, ICQC 2009 Satellite Symposium
Kiewisch, K.
Theoretical Methods for (Resonance) Raman Calculations, Leiden (The Netherlands), 02.07.2009, Theoretical Chemistry Seminar, Universiteit Leiden
Liégeois, V.
Elaboration of quantum chemistry methods for predicting and interpreting vibrational Raman optical activity - applications to helical structures, Wépion (Belgium), 19.-20.03.2009, 6ème Journées Rencontre des Jeunes Chimistes
Marti, K.H.
The DMRG algorithm in Quantum Chemistry, Lund (Sweden), 11.02.2009, Lund University
Luber, S.
Vibrational Raman Optical Activity of Chiral Molecules, Leiden (The Netherlands), 21.01.2009, Theoretical Chemistry Seminar, Universiteit Leiden
Mastalerz, R.
Development and Analysis of Relativistic Quantum Chemical Methods for Molecular Spectroscopy, 21.04.2009, Kolloquium, Laboratorium für Physikalische Chemie, ETHZ, Zürich
Schenk, S.
First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction, Basel (Switzerland), 08.01.2009, C4 Workshop Novartis Institutes for Biomedical Research
2008
Neugebauer, J.
Chromophore in funktionellen Verbänden - Quantenchemische Untersuchungen an Lichtsammelsystemen, Zurich (Switzerland), 13.02.2008, Stipendiatentreffen der Stiftung Stipendien-Fonds des Verbandes der Chemischen Industrie e.V., ETH Zurich
Neugebauer, J.
Chromophore-Specific Theoretical Spectroscopy for Functional System-Environment Assemblies, Geneva (Switzerland), 04.03.2008, Departemental Seminar, Department of Physical Chemistry, University of Geneva
Neugebauer, J.
Chromophore-Specific Theoretical Spectroscopy for Functional System-Environment Assemblies, Perugia (Italy), 02.05.2008, CERC3 Young Chemists Workshop "Modeling of Complex Systems"
Neugebauer, J.
Quantum Chemical Methods for Chromophore-Specific Spectroscopy, Theoretical Chemistry Seminar, Düsseldorf (Germany), 05.06.2008, Heinrich-Heine-Universität Düsseldorf
Neugebauer, J.
Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density-Functional Theory, Vancouver, (Canada), 23.07.2008, ISTCP-VI, University of British Columbia
Neugebauer, J.
A Subsystem Density-Functional Theory Approach to Response Properties of Complex Aggregates, Elba(Italy), 05.10.2008, XIV. ESCMQC
Neugebauer, J.
Chromophore-Specific Theoretical Spectroscopy for Functional System-Environment Assemblies, Zurich (Switzerland), 13.05.2008, Physical Chemistry Kolloquium, ETH Zurich
Jacob, C.
Raman Optical Activity Signatures of Secondary Structure Elements in Polypeptides from Quantum Chemical Calculations, Manchester (U.K.), August 2008, First International Conference on Vibrational Optical Activity
Jacob, C.
Frozen-Density Embedding - from Small Complexes to Proteins, Amsterdam (The Netherlands), November 2008, Holland Research School of Molecular Chemistry (HRSMC) Symposium
Jacob, C.
A Subsystem DFT approach for the quantum chemical treatment of proteins, Zürich (Switzerland), April 2008, Theoretical Chemistry Seminar, ETH Zurich
Kiewisch, K.
Selective Calculation of High-Intensity Vibrations in Molecular Resonance Raman Spectra, Zurich (Switzerland), 11.09.2008, Fall Meeting 2008, Swiss Chemical Society
Kiewisch, K.
Einblicke in photophysikalische und photochemische Prozesse mittels theoretischer Resonanz-Raman-Spektroskopie, Zurich (Switzerland), 13.02.2008, Stipendiatentreffen der Stiftung Stipendien-Fonds des Verbandes der Chemischen Industrie e.V., ETH Zurich
Luber, S.
Vibrational Raman Optical Activity Spectra of Chiral Metal Complexes, Manchester (U.K.), August 2008, First International Conference on Vibrational Optical Activity
Schenk, S.
First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction, Zurich (Switzerland), 11.09.2008, Fall Meeting 2008, Swiss Chemical Soc
2007
Neugebauer, J.
Tracing Photophysical and Photochemical Pathways by Theoretical Resonance Raman Spectroscopy, Amsterdam (The Netherlands), 19.12.2007, Theoretical Chemistry Seminar, Vrije Universiteit Amsterdam
Neugebauer, J.
Coupled Excitations within a Subsystem Formulation of TDDFT,
Prague (Czech Republic), 09.09.2007, Workshop "Modeling Interactions in Biomolecules III"
Neugebauer, J.
Coupled Excitations within a Subsystem Formulation of TDDFT, Amsterdam (The Netherlands), 28.08.2007, DFT2007
Neugebauer, J.
Ansätze zur Untersuchung natürlicher und artifizieller Lichtsammelsysteme mit quantenchemischen Methoden, Rodgau (Germany), 10.05.2007, 10. Steinheimer Gespräche des FCI für den Hochschullehrernachwuchs, Fonds der Chemischen Industrie, Germany
Neugebauer, J.
Subsystem-Dichtefunktionaltheorie für die elektronische Spektroskopie: Chromophor-Kopplungen und Umgebungseffekte, Halle/Saale (Germany), 14.03.2007, Chemiedozententagung 2007, GDCh/ADUC, Germany
Neugebauer, J.
Coupled Excitations within a Subsystem Formulation of TDDFT, Amsterdam (The Netherlands), 21.02.2007, Theoretical Chemistry Seminar, Vrije Universiteit Amsterdam
Neugebauer, J.
Subsystem-Dichtefunktionaltheorie für die elektronische Spektroskopie, Dortmund (Germany), 17.02.2007, 4. Emmy Noether-Symposium Chemie, Universität Dortmund und MPI für Molekulare Physiologie
Luber, S.
Towards the Calculation of Raman Optical Activity Spectra for Large Molecules,
Zurich (Switzerland), 16.10.2007, IBM Award Lecture at IBM Rüschlikon, Switzerland
Moritz, G.
On a new solution to the electron correlation problem in quantum chemistry: DMRG, Zurich (Switzerland), 24.04.2007, Colloquium of the Laboratorium für Physikalische Chemie, ETH Zurich
2006
Neugebauer, J.
Environmental Effects on Molecular Properties Modeled by Frozen-Density Embedding, Leiden (The Netherlands), 27.06.2006, Workshop "Progress in ab initio modeling of biomolecules: methods and applications", Lorentz Center, Universiteit Leiden
Neugebauer, J.
System/Environment Embedding within Density Functional Theory, Zurich (Switzerland), 15.03.2006, C4 Seminar, ETH Zurich
Herrmann, C.
Finding a Needle in a Haystack: Efficient First-Principles Vibrational Analysis of Large Molecules, Zurich (Switzerland), 24.10.2006, Colloquium of the Laboratorium für Physikalische Chemie, ETH Zurich
Herrmann, C.
Berechnung von VROA-Spektren für Oligo-Alanine, Heidelberg (Germany), 06.02.2006, Stipendiatentreffen des Fonds der Chemischen Industrie, Germany
2005
Herrmann, C.
VROA intensities in combination with mode-tracking calculations for small polypeptides, Bergen (Norway), 28.06.2005, SUP-meeting, Norway
2004
Herrmann, C.
Local Spin in Transition Metal Complexes, Karlsruhe (Germany), 15.12.2004, Institute for Nanotechnology, Institute Seminar, Germany
Wolf, A.
Decoupling Schemes for the Dirac Hamiltonian and the generalized Douglas-Kroll transformation, Bochum (Germany), 21.04.2004, Theoretical Chemistry Colloquium, Germany