Talks by Group Members

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2017

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, 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

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 (USA), 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, (USA), 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 (USA), 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 (USA), 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

 
 
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