Veröffentlichungen

98: Benchmarking of Vibrational Exciton Models Against Quantum-Chemical Localized-Mode Calculations

Anna M. van Bodegraven, Kevin Focke, Mario Wolter, Christoph R. Jacob

97: The Amsterdam Modeling Suite

Evert Jan Baerends, Nestor F. Aguirre, Nick D. Austin, Jochen Autschbach, F. Matthias Bickelhaupt, Rosa Bulo, Chiara Cappelli, Adri C. T. van Duin, Franco Egidi, Célia Fonseca Guerra, Arno Förster, Mirko Franchini, Theodorus P. M. Goumans, Thomas Heine, Matti Hellström, Christoph R. Jacob, Lasse Jensen, Mykhaylo Krykunov, Erik van Lenthe, Artur Michalak, Mariusz M. Mitoraj, Johannes Neugebauer, Valentin Paul Nicu, Pier Philipsen, Harry Ramanantoanina, Robert Rüger, Georg Schreckenbach, Mauro Stener, Marcel Swart, Jos M. Thijssen, Tomáš Trnka, Lucas Visscher, Alexei Yakovlev, Stan van Gisbergen

J. Chem. Phys. 162 (2025), 162501

Online Version

96: The density-based many-body expansion for polypeptides and proteins

Johannes R. Vornweg, Toni M. Maier, Christoph R. Jacob
Phys. Chem. Chem. Phys. 27 (2025), 8719-8730

Online Version Preprint Version

95: Protein-Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions

Johannes R. Vornweg, Christoph R. Jacob

J. Phys. Chem. B 128 (2024), 11597 -11606

Online Version Preprint Version

94: Biocatalytic Ether Lipid Synthesis by an Archaeal Glycerolprenylase

Felix Kaspar, Lea Eilert, Sophie Staar, Sangwar Wadtey Oung, Mario Wolter, Charity S. G. Ganskow, Sebastian Kemper, Philipp Klahn, Christoph R. Jacob, Wulf Blankenfeldt, Anett Schallmey

Angew. Chem. Int. Ed. 63 (2024), e202412597

Online Version Preprint Version

93: Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages

Kevin Focke, Matteo De Santis, Mario Wolter, Jessica A. Martinez B, Valérie Vallet, André Severo Pereira Gomes, Małgorzata Olejniczak, Christoph R. Jacob

J. Chem. Phys. 160 (2024), 162503

Online Version Preprint Version

92: Nucleoside Phosphorylases Make N7-Xanthosine

Sarah Westarp, Felix Brandt, Lena Neumair, Christina Betz, Amin Dagane, Sebastian Kemper, Christoph R. Jacob, Peter Neubauer, Anke Kurreck, Felix Kaspar

Nat. Commun. 15 (2024), 3625

Online Version Preprint Version

91: Subsystem Density-Functional Theory (Update)

Christoph R. Jacob, Johannes Neugebauer

WIREs Comput. Mol. Sci. 14 (2024), e1700

Online Version Preprint Version

90: Coupled-Cluster Density-Based Many-Body Expansion

Kevin Focke, Christoph R. Jacob

J. Phys. Chem. A 127 (2023), 9139–9148

Online Version Preprint Version

89: Structural Dependence of Extended Amide~III Vibrations in Two-Dimensional Infrared Spectra

Julia Brüggemann, Maria Chekmeneva, Mario Wolter, Christoph R. Jacob

J. Phys. Chem. Lett. 14 (2023), 9257–9264

Online Version Preprint Version

88: Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes

Felix Brandt, Christoph R. Jacob

Phys. Chem. Chem. Phys. 25 (2023), 20183-20188

Online Version Preprint Version

87: A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions

Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

J. Comput. Chem. 44 (2023), 1634-1644

Online Version Preprint Version

86: Efficient automatic construction of atom-economical QM regions with point-charge variation analysis

Felix Brandt, Christoph R. Jacob

Phys. Chem. Chem. Phys. 25 (2023), 14484-14495

Online Version Preprint Version

85: Biased Borate Esterification during Nucleoside Phosphorylase-Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications

Felix Kaspar, Felix Brandt, Sarah Westarp, Lea Eilert, Sebastian Kemper, Anke Kurreck, Peter Neubauer, Christoph R. Jacob, Anett Schallmey

Angew. Chem. Int. Ed. 62 (2023), e202218492

Online Version Preprint Version

84: Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion

Stefanie Schürmann, Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

Phys. Chem. Chem. Phys. 25 (2023), 736-748

Online Version Preprint Version

83: Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

Julia Brüggemann, Mario Wolter, Christoph R. Jacob

J. Chem. Phys. 157 (2022), 244107

Online Version Preprint Version

82: Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

Table of Contents Graphic: Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

Felix Brandt, Christoph R. Jacob

J. Chem. Theory Comput. 18 (2022), 2584-2596

Online Version Preprint Version

81: The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Daniel Schmitt-Monreal, Christoph R. Jacob

J. Chem. Theory Comput. 17 (2021), 4144–4156

Online Version Preprint Version

80: Electrocatalytic Activation of Donor–Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp3)–C(sp3) Cleavage Mode

Simon Kolb, Martin Petzold, Felix Brandt, Peter G. Jones, Christoph R. Jacob, Daniel B. Werz

Angew. Chem. Int. Ed. 69 (2021), 15928

Online Version

79: Systematic partitioning of proteins for quantum-chemical fragmentation methods using graph algorithms

Mario Wolter, Moritz von Looz, Henning Meyerhenke, Christoph R. Jacob

J. Chem. Theory Comput. 17 (2021), 1355–1367

Online Version Preprint Version

78: A new ultrafast energy funneling material harvests three times more diffusive solar energy for GaInP photovoltaics

Marcel M. Willich, Lucas Wegener, Johannes Vornweg, Manuel Hohgardt, Julia Nowak, Mario Wolter, Christoph R. Jacob, and Peter Jomo Walla

PNAS 52 (2020), 32929–32938

Frozen-Density Embedding and Subsystem DFT (3 Lectures)	Winter School in Theoretical Chemistry	Helsinki (Finnland)	Dezember 2024
Combining the Many-Body Expansion and Subsystem-DFT	11th Congress of International Society of Theoretical Chemical Physics (ISTCP-2024)	Qingdao (China)	Oktober 2024
Combining the Many-Body Expansion and Subsystem-DFT	Seminar für Theoretische Chemie, ETH Zürich	Zürich (Schweiz)	Juli 2024
Uncertainty Quantification in Theoretical Spectroscopy	Southern Lower Saxony Theoretical Chemistry Meeting	Braunschweig (Deutschland)	November 2023
Anharmonic theoretical vibrational spectroscopy with localized modes	Mini-Symposium ‘Current developments in vibrational structure theory'	Hannover (Deutschland)	Juni 2023
Massively-parallel quantum chemistry with the (density-based) many-body expansion	Symposium of the Atomistic Simulation Center (ASC)	Paderborn/Berlin/Erlangen (Deutschland)	November 2022 (Online-Vortrag)
Quantifizierung von Unsicherheiten in der theoretischen Spektroskopie	Sommer-Symposium des “Förderverein Chemie-Olympiade e.V. (FChO)"		Juni 2022 (Online-Vortrag)
Sensitivity analysis for assessing and controlling errors in theoretical spectroscopy and computational biochemistry	CECAM-Workshop ‘Error control in first-principles modelling’	Lausanne (Schweiz)	Juni 2022
Density-Based Many-Body Expansions	ACS Spring Meeting, Symposium on ‘New De- velopments in Hybrid QM/QM, QM/MM, and Fragmentation Methods’	San Diego, CA (USA)	März 2022 (Online-Vortrag)
Combining Subsystem DFT with the Many-Body Expansion	Center for Multiscale Theory and Computation (CMTC)	Münster (Deutschland)	Mai 2021 (Online-Vortrag)
Uncertainty Quantification in Theoretical Spectroscopy	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Österreich)	März 2021 (Online-Vortrag)
Spin-state Dependence of Exchange-Correlation Holes	Faraday Discussion on ‘New horizons in density functional theory’	Cambridge (UK)	September 2020 (Online-Vortrag)
Towards Uncertainty Quantification in Theoretical Spectroscopy	Molecular Quantum Mechanics 2019	Heidelberg (Deutschland)	Juli 2019
Quantenchemie für komplexe Moleküle und Materialien: Von theoretischer Spektroskopie zu maßgeschneiderten Eigenschaften	Universität Leipzig	Leipzig (Deutschland)	Juni 2019
Uncertainty Quantification in Theoretical Spectroscopy	Center for Multiscale Theory and Computation (CMTC)	Münster (Deutschland)	Mai 2019
Efficient Calculation of Overtones and Combination Bands in Theoretical Vibrational Spectroscopy with Localized Modes	ACS Spring Meeting, Symposium on ‘Frontiers in Vibrational Spectroscopy: Experiments & Theory’	Orlando, FL (USA)	April 2019
Subsystem Density-Functional Theory for Molecular Materials	ACS Spring Meeting, Symposium on ‘Quantum Embedding Electronic Structure Methods'	Orlando, FL (USA)	April 2019
Quantenchemie für komplexe Moleküle und Materialien: Von theoretischer Spektroskopie zu maßgeschneiderten Eigenschaften	Humdoldt-Universität zu Berlin	Berlin (Deutschland)	Januar 2019
Anharmonic Theoretical Vibrational Spectroscopy for Large (and Small) Molecules	Indo-German Meeting on ‘Molecular Interactions in Cellular Environments as Basis for Biomimetic Approaches’	Chandigarh/Kasauli (Indien)	Oktober 2018
Efficient Calculation of Anharmonic Vibrational Spectra with Localized Modes	Conference on ‘Anharmonicity in Medium-Sized Molecules and Clusters’ (AMOC 2018)	Budapest (Ungarn)	April 2018
Quantum-Chemical Method and Software Development @ TU Braunschweig	ADF Developers Meeting, Vrije Universiteit Amsterdam	Amsterdam (Niederlande)	März 2018
Complex scaling for one-dimensional model systems	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Österreich)	Februar 2018
Origin-Independent Calculation of Quadrupole Intensities in X-ray Spectroscopy	Workshop on Fundamental Aspects of X-Ray Spectroscopy	Utrecht (Niederlande)	Oktober 2017
Anharmonic Theoretical Vibrational Spectroscopy with Localized Modes	Kolloquium für Physikalische Chemie, ETH Zürich	Zürich (Schweiz)	April 2017
Understanding Spin in DFT with Simple Model Systems	Seminar für Theoretische Chemie, ETH Zürich	Zürich (Schweiz)	April 2017
Spin in Density-Functional Theory	Workshop on Spin in Quantum Chemistry	Braunschweig (Deutschland)	Februar 2017
Quantenchemie für komplexe Moleküle und Materialien: Von theoretischer Spektroskopie zu maßgeschneiderten Eigenschaften	Fakultät Chemie und Lebensmittelchemie, Technische Universität Dresden	Dresden (Deutschland)	Januar 2017
Theoretical Anharmonic Vibrational Spectroscopy with Localized Modes	2nd General Meeting of the COST action "Molecules in Motion (MOLIM)"	Dubrovnik (Kroatien)	Oktober 2016
Theoretical Spectroscopy of Complex Chemical Systems	Molekülphysik-Seminar, DESY	Hamburg (Deutschland)	Juni 2016
Moleküle und Materialien aus dem Computer – Wie theoretische Methoden die Chemie verändern	Antrittsvorlesung, TU Braunschweig	Braunschweig (Deutschland)	Mai 2016
Subsystem Quantum Chemistry for Molecular Materials	Seminar des SFB ViCoM, Universität Wien	Wien (Österreich)	Mai 2016
Theoretical Vibrational Spectroscopy with Local Modes	Seminar für Theoretische Chemie, Universität Linköping	Linköping (Schweden)	Februar 2016
Subsystem Quantum Chemistry for Molecular Materials	Seminar für Theoretische Chemie, Universität Ulm	Ulm (Deutschland)	Februar 2016
Theoretical Spectroscopy of Complex Chemical Systems	GDCh-Kolloquium, Universität Paderborn	Paderborn (Deutschland)	Januar 2016
Identifying plasmons in molecular quantum-chemical calculations	Pacifichem 2015, Symposium on 'Challenges in Plasmonic Photochemistry'	Honolulu, HI (USA)	Dezember 2015
X-ray spectra of iron complexes: A challenge for quantum chemistry	Pacifichem 2015, Symposium on 'Computational Modeling of d- and f-Block Chemistry: Challenges and Opportunities'	Honolulu, HI (USA)	Dezember 2015
Efficient calculation of anharmonic vibrational spectra using localized modes	Pacifichem 2015, Symposium on 'New Insights from Quantum Dynamics and ab initio Potentials in High Dimensional Systems'	Honolulu, HI (USA)	Dezember 2015
Density-Functional Theory for Complex Chemical Systems	Seminar für Theoretische Chemie, Philipps-Universität Marburg	Marburg (Dautschland)	November 2015
Identifying plasmons in molecular quantum-chemical calculations	CECAM-Workshop Computational Plasmonics	Lausanne (Schweiz)	November 2015
Subsystem Quantum Chemistry for Molecular Materials	Theoretical Challenges in Organic Electronics	Heidelberg (Deutschland)	Oktober 2015
Mechanistic insights into the selective catalytic reduction of NO from X-ray spectroscopy	2nd Joint Seminar on Purpose-Driven Quantum Chemistry	Bödefeld (Deutschland)	September 2015
Subsystem Quantum Chemistry for Modelling Nanomaterials	Advances in Modeling of Nanomaterials (ICQC-Satellite Meeting)	Hefei (China)	Juni 2015
Python Scripting for Quantum Chemistry	Novel Tools in Computational Chemistry Coding (NTC3) Workshop, Rutgers University	Newark, NJ (USA)	April 2015
Theoretical Vibrational Spectroscopy with Local Modes	Special Chemistry Departement Seminar, Rutgers University	Newark, NJ (USA)	April 2015
Wavefunction in Density-Functional Theory Embedding: Progress and Challenges	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Österreich)	Februar 2015
Subsystem and Embedding Methods for Quantum Chemistry	Seminar für Theoretische Chemie, Heinrich-Heine-Universität	Düsseldorf (Deutschland)	Januar 2015
Theoretical Vibrational Spectroscopy with Local Modes	Seminar für Theoretische Chemie, Universität Heidelberg	Heidelberg (Deutschland)	Januar 2015
Theoretische Chemie komplexer chemischer Systeme	Seminar des Instituts für Physikalische und Theoretische Chemie, TU Braunschweig	Braunschweig (Deutschland)	November 2014
Theoretical Spectroscopy of Complex Chemical Systems (Hellmann-Preisträger-Vortrag)	Symposium für Theoretische Chemie (STC2014)	Wien (Österreich)	September 2014
Efficient calculation of anharmonic vibrational spectra with local modes	Seminar on Purpose-Driven Quantum Chemistry	Kleedorf (Deutschland)	August 2014
Spin in density-functional theory (Tutorial lecture)	Seminar on Purpose-Driven Quantum Chemistry	Kleedorf (Deutschland)	August 2014
Efficient calculation of anharmonic vibrational spectra with local modes	Bunsentagung 2014	Hamburg (Deutschland)	Mai 2014
Theoretische Chemie komplexer chemischer Systeme (Antrittsvorlesung)	Kolloquium für Physikalische Chemie, Karlsruher Institut für Technology	Karlsruhe (Deutschland)	Mai 2014
X-Ray Spectroscopy with ADF	ADF Developers Meeting, Vrije Universiteit Amsterdam	Amsterdam (Niederlande)	Februar 2014
PyADF – A Scripting Framework for Multiscale Quantum Chemistry	ADF Developers Meeting, Vrije Universiteit Amsterdam	Amsterdam (Niederlande)	Februar 2014
Subsystem and Embedding Methods for Quantum Chemistry?	Seminar für Theoretische Chemie, Humboldt-Universität Berlin	Berlin (Deutschland)	Februar 2014
Gibt es Quanteneffekte in biologischen Systemen?	Workshop des “Förderverein Chemie- Olympiade e.V. (FChO)“	Münster (Deutschland)	Januar 2014
Theoretical Spectroscopy of Transition Metal Complexes	Seminar für Theoretische Chemie, Universität Bonn	Bonn (Deutschland)	Januar 2014
Gibt es Quanteneffekte in biologischen Systemen?	Habilitationskolloquium, Karlsruher Institut für Technologie	Karlsruhe (Deutschland)	Dezember 2013
Theoretical Spectroscopy of Complex Chemical Systems	Departement Chemie, KU Leuven	Leuven (Belgien)	Dezember 2013
Subsystem and Embedding Methods for Quantum Chemistry	Seminar für Theoretische Chemie, Universität Potsdam	Potsdam (Deutschland)	November 2013
PyADF - A Scripting Framework for Multiscale Quantum Chemistry	Seminar für Theoretische Chemie, ETH Zürich	Zürich (Schweiz)	November 2013
Identifying Plasmonic Excitations in Molecules	Excited States and Complex Environments ESCE-2013	Münster (Deutschland)	Oktober 2013
What's New in Subsystem DFT?	Workshop "DFT-based Multilayer Methods for Nanoscale System"	Leiden (Niederlande)	August 2013
Theoretical Vibrational Spectroscopy with Localized Modes	Vibrational Dynamics 2013	Telluride, CO (USA)	Juli 2013
Identifying Plasmonic Excitations in Molecules	Molecular Quantum Mechanics 2013	Lugano (Schweiz)	Juni 2013
Quantenchemie für komplexe (bio-)molekulare Systeme	Fakultät für Lebenswissenschaften, Technische Universität Braunschweig	Braunschweig (Deutschland)	Mai 2013
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy	CODECS-COST Workshop	Madrid (Spanien)	April 2013
Theoretisch Spektroskopie komplexer chemischer Systeme	Fakultät Chemie, Universität Stuttgart	Stuttgart (Deutschland)	April 2013
Subsystem and Embedding Methods for Quantum Chemistry	Seminar für Theoretische Chemie, Universität Heidelberg	Heidelberg (Deutschland)	Dezember 2012
Plasmons in Molecules	Seminar für Theoretische Chemie, Vrije Universiteit Amsterdam	Niederlande (Amsterdam)	November 2012
Reconstruction Methods for the Analysis of Entangled Quantum Systems	Kolloquium für Physikalische Chemie, Karlsruher Institut für Technologie	Karlsruhe (Deutschland)	Oktober 2012
Theoretical Vibrational Spectroscopy with Local Modes	CECAM-Workshop "Vibrational Optical Activity"	Pisa (Italien)	September 2012
Subsystem quantum chemistry for describing contacts to and within molecules	Workshop "Contacts to and within Molecules"	Hamburg (Deutschland)	September 2012
Quantum Chemistry for Complex Systems	Seminar für Theoretische Chemie, TU Braunschweig	Braunschweig (Deutschland)	Juli 2012
Plasmonic Excitations in Molecules	Söllerhaus-Seminar	Hirschegg (Österreich)	Juli 2012
Unraveling biomolecular structure with vibrational spectroscopy and quantum chemistry	Bunsentagung 2012	Leipzig (Deutschland)	Mai 2012
Unraveling biomolecular structure with vibrational spectroscopy and quantum chemistry	CODECS-COST Workshop	Porto (Portugal)	Mai 2012
Spin states and spin density in density-functional theory	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Österreich)	März 2012
Theoretische Spektroskopie komplexer Moleküle und Materialien	Fakultät für Chemie und Geowissenschaften, Friedrich-Schiller-Universität Jena	Jena (Deutschland)	Februar 2012
Optimization of effective potentials for subsystem quantum chemistry	Theoretical Chemistry Seminar, Université Louis Pasteur	Strasburg (Frankreich)	Dezember 2011
Optimization of effective potentials for subsystem quantum chemistry	Seminar der Theoretischen Chemie und des Computer Chemie Centrum	Erlangen (Deutschland)	November 2011
Subsystem and embedding methods for quantum chemistry	Theoretisch-Chemisches Kolloquium, Ruhr-Universität Bochum	Bochum (Deutschland)	November 2011
Unambiguous optimization of effective potentials in finite basis sets	Symposium on Theoretical Chemistry	Sursee (Schweiz)	August 2011
Subsystem-Quantenchemie für komplexe Moleküle und Materialien	Institut für Chemie, Martin-Luther-Universität Halle	Halle an der Saale (Deutschland)	Juni 2011
Unambiguous optimization of effective potentials in finite basis sets	European Seminar on Computational Methods in Quantum Chemistry (ESCMQC)	Oslo (Norwegen)	Juni 2011
PyADF - A scripting framework for multiscale quantum chemistry	DIRAC developers meeting	Odense (Dänemark)	Mai 2011
Optimization of effective potentials in finite basis sets	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Österreich)	März 2011
Subsystem and embedding methods in quantum chemistry	Seminar of the Institute for Nanotechnology, KIT Campus Nord	Karlsruhe (Deutschland)	Februar 2011
Subsystem quantum chemistry: Developing methods for solids and surfaces	Theoretical Chemistry Seminar, Phillips-Universität Marburg	Marburg (Deutschland)	Januar 2011
Towards frozen-density embedding for subsystems connected by covalent bonds	Pacifichem 2010, Symposium on "Orbital-Free Density-Functional Theory and its Applications to Large-Scale Materials Simulations"	Honolulu, HI (USA)	Dezember 2010
Localized vibrations as a tool for understanding spectra of biomolecules	Theoretical Chemistry Seminar, Leiden University	Leiden (Niederlande)	Oktober 2010
Towards a subsystem DFT description of covalent bonds	Swiss Chemical Society (SCS) Fall Meeting (eingeladener Vortrag)	Zürich (Schweiz)	September 2010
Towards frozen-density embedding for subsystems connected by covalent bonds	ACS Fall Meeting, Symposium on "Challenges for Density Functional Theory"	Boston, MA (USA)	August 2010
Analysis of vibrational spectra of polypeptides in terms of localized vibrations	ACS Fall Meeting, Division of Computers in Chemistry	Boston, MA (USA)	August 2010
Towards a subsystem DFT description of covalent bonds	Theoretical Chemistry Seminar, Karlsruher Institut für Technologie	Karlsruhe (Deutschland)	May 2010
Localized vibrations as a tool for understanding spectra of biomolecules	Theoretical Chemistry Seminar, VU University Amsterdam	Amsterdam (Niederlande)	November 2009
Localized vibrations as a tool for understanding spectra of biomolecules	Physical Chemistry Kolloquium, ETH Zürich	Zürich (Schweiz)	Oktober 2009
Subsystem Approaches for Quantum Chemistry	Center for Functional Nanostructures (CFN)	Karlsruhe (Deutschland)	September 2009
Analysis of vibrational spectra of polypeptides in terms of localized vibrations	Swiss Chemical Society (SCS) Fall Meeting	Lausanne (Schweiz)	September 2009
Understanding the Raman Optical Activity Spectra of Polypeptides with Localized Vibrations	Molecular Properties '09 (ICQC 2009 Satellite Symposium)	Oslo (Norwegen)	Juni 2009
Frozen-Density Embedding - from Small Complexes to Proteins (Dick-Stufkens Price Lecture 2008)	Holland Research School of Molecular Chemistry (HRSMC) Symposium	Amsterdam (Niederlande)	November 2008
Raman Optical Activity Signatures of Secondary Structure Elements in Polypeptides from Quantum Chemical Calculations	First International Conference on Vibrational Optical Activity	Manchester (UK)	August 2008
A Subsystem DFT approach for the quantum chemical treatment of proteins	Theoretical Chemistry Seminar ETH Zürich	Zürich (Schweiz)	April 2008
Calculation of Solvent Effects Using Frozen Density-Embedding	Amsterdam Center for Multiscale Modeling (ACMM) Kick-off Meeting	Amsterdam (Niederlande)	Juni 2007
Calculation of Solvent Effects on NMR Chemical Shifts Using Frozen Density-Embedding	NWO workshop: Spectroscopy and Theoretical Chemistry	Lunteren (Niederlande)	Februar 2007
Calculation of NMR Chemical Shifts Using Frozen Density-Embedding	Theoretical Chemistry Seminar, ETH Zürich	Zürich (Schweiz)	Oktober 2006
Frozen-Density Embedding as an Efficient Method for Modeling Solvent Effects on Molecular Properties	ACS Fall National Meeting, Division of Computers in Chemistry	San Francisco, CA (USA)	September 2006
Modeling Solvent Effects on Molecular Properties	DIRAC developers meeting	Odense (Dänemark)	August 2006
Relativistische Quantenchemie oder: Wofür brauchen Chemiker die Relativitätstheorie?	Deutsch-Schweizer Workshop des Förderverein Chemie-Olympiade e.V. (FChO)	Zürich (Schweiz)	Januar 2006
The "DFT in DFT" and "ab initio in DFT" embedding methods	DIRAC developers meeting	Odense (Dänemark)	August 2005
What are Theoretical Chemists Doing all Day?	Internationaler Workshop des Förderverein Chemie-Olympiade e.V. (FChO)	Mainz (Deutschland)	Januar 2005
Implementation of "DFT in DFT" in the DIRAC program package	Université Louis Pasteur, Theoretical Chemistry Seminar	Strasbourg (Frankreich)	Dezember 2004