Publications

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

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

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

Felix Brandt, Christoph R. Jacob

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

Online Version Preprint Version

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

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

Felix Brandt, Christoph R. Jacob	Point Charge Variation Analysis (PCVA) - A Simple and Reliable Approach for QM Region Construction in QM/MM Calculations	Symposium on Theoretical Chemistry STC 2021	Würzburg/Online (Germany)	September 2021
Mario Wolter, Felix Brandt, Christoph R. Jacob	Computational Chemistry Research Lab	Symposium on Theoretical Chemistry STC 2021	Würzburg/Online (Germany)	September 2021
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai	Locally range-separated hybrid functionals from a gradient expansion of the exchange energy density	Symposium on Theoretical Chemistry STC 2021	Würzburg/Online (Germany)	September 2021
Julia Brüggemann, Maria Chekmeneva, Christoph R. Jacob	Quantum-Chemical Calculation of Two-Dimensional Infrared Spectra	Symposium on Theoretical Chemistry STC 2021	Würzburg/Online (Germany)	September 2021
Julia Brüggemann, Christoph R. Jacob	Spin-state Dependence of Exchange-Correlation Holes	9. Braunschweiger JungChemiker Tagung 2019	Braunschweig (Germany)	October 2019
Mario Wolter, Ansgar E. Vorpahl, Kevin Focke, Christoph R. Jacob	Vibrational Exciton Models for Biomolecules from Quantum Chemistry	9. Braunschweiger JungChemiker Tagung 2019	Braunschweig (Germany)	October 2019
Tobias G. Bergmann, Christoph R. Jacob	Uncertainty Quantification in Theoretical Spectroscopy	9. Braunschweiger JungChemiker Tagung 2019	Braunschweig (Germany)	October 2019
Julia Brüggemann, Christoph R. Jacob	Spin-state Dependence of Exchange-Correlation Holes	Symposium on Theoretical Chemistry STC 2019	Rostock (Germany)	September 2019
Felix Brandt, Mario Wolter, Anett Schallmey, Christoph R. Jacob	Classical and Quantum Chemical Simulations for the Investigation of Mutational Effects on Enzymes - Halohydrin Dehalogenase G	Symposium on Theoretical Chemistry STC 2019	Rostock (Germany)	September 2019
Mario Wolter, Ansgar E. Vorpahl, Kevin Focke, Christoph R. Jacob	Vibrational Exciton Models for Biomolecules from Quantum Chemistry	Symposium on Theoretical Chemistry STC 2019	Rostock (Germany)	September 2019
Tobias G. Bergmann, Christoph R. Jacob	Uncertainty Quantification in Theoretical Spectroscopy	Symposium on Theoretical Chemistry STC 2019	Rostock (Germany)	September 2019
Julia Brüggemann, Christoph R. Jacob	Spin-state Dependence of Exchange-Correlation Holes	European Summerschool in Quantum Chemistry 2019	Torre Normanna (Italy)	September 2019
Anika Schulz, Christoph R. Jacob	Description of Intermolecular Charge Transfer with Subsystem Density-Functional Theory	ACS National Meeting & Expo 2019	Orlando, FL (USA)	April 2019
Daniel Schmitt-Monreal, Christoph R. Jacob	Energies of Molecular Crystals from Many-Body Expansion embedded in fully self-consistent Frozen Density	Symposium on Theoretical Chemistry STC 2018	Halle (Germany)	September 2018
Michael Welzel, Christoph R. Jacob	Complex scaling for one-dimensional model systems	Symposium on Theoretical Chemistry STC 2018	Halle (Germany)	September 2018
Anika Schulz, Christoph R. Jacob	Description of Intermolecular Charge Transfer with Subsystem Density-Functional Theory	Symposium on Theoretical Chemistry STC 2018	Halle (Germany)	September 2018
Julian Rudolph, Mario Wolter, Daniel Schmitt-Monreal, Christoph R. Jacob	Chemie 3D	Tag der Lehre TU Braunschweig	Braunschweig (Germany)	June 2018
Julian Rudolph, Christoph R. Jacob	Quantenchemische Berechnung zur Aufklärung des Mechanismus der selektiven katalytischen Reduktion von NOx	3. NFF-Doktorandentag	Braunschweig (Germany)	October 2017
Mario Wolter, Moritz von Looz, Henning Meyerhenke, Christoph R. Jacob	Improved partitioning of biomolecules for quantum-chemical embedding calculations based on graph theory	Congress of the World Association of Theoretical and Computational Chemists WATOC 2017	München (Germany)	September 2017
Daniel Schmitt-Monreal, Julia Brüggemann, Christoph R. Jacob	Energies of Molecular Crystals from Many-Body Expansion Combined with Frozen-Density Embedding	Congress of the World Association of Theoretical and Computational Chemists WATOC 2017	München (Germany)	September 2017
Konstantinos Sakellaris, Christoph R. Jacob	FeNO2+ as a model system for spin-state energetics	Congress of the World Association of Theoretical and Computational Chemists WATOC 2017	München (Germany)	September 2017
Julian Rudolph, Christian A. Brauer, Christoph R. Jacob	Computational study of the reaction mechanism of the SCR of NOx using copper(II)-zeolite catalyst SSZ-13	Congress of the World Association of Theoretical and Computational Chemists WATOC 2017	München (Germany)	August 2017
Julian Rudolph, Mario Wolter, Daniel Schmitt-Monreal, Christoph R. Jacob	Chemie 3D	Tag der Lehre TU Braunschweig	Braunschweig (Germany)	May 2017
Michael Welzel, Christoph R. Jacob	Complex Scaling	8. Braunschweiger JungChemiker Tagung 2017	Braunschweig (Germany)	May 2017
Daniel Schmitt-Monreal, Mario Wolter, Christoph R. Jacob	PA-6 on passivated Aluminum Surface	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Austria)	April 2017
Julian Rudolph, Christian-A. Brauer, Christoph R. Jacob	Mechanistic insights into the selective catalytic reduction of nitrogen oxides	Symposium on Theoretical Chemistry STC 2016	Bochum (Germany)	September 2016
Konstantinos N. Sakellaris, Christoph R. Jacob	Calculation of spin state energies in iron complexes: From point-charge models to heterocorroles	Symposium on Theoretical Chemistry STC 2016	Bochum (Germany)	September 2016
Tobias Günter, Dmitry E. Doronkin, Alexey Boubnov, Maria Casapu, Julian Rudolph, Christoph R. Jacob, Jan-Dierk Grunwald	Operando X-ray absorption and emission spectroscopy to understand reaction mechanisms in NOx-removal catalysts	Bunsentagung 2016	Rostock (Germany)	May 2016
Julian Rudolph, Mario Wolter, Christoph R. Jacob	Chemie 3D	Tag der Lehre TU Braunschweig	Braunschweig (Germany)	May 2016
Mario Wolter, Henning Meyhenke, Christoph R. Jacob	Improved partitioning of biomolecules for quantum-chemical embedding calculations	Symposium on Theoretical Chemistry STC 2015	Potsdam (Germany)	September 2015
Denis G. Artiukhin, Christoph R. Jacob, Johannes Neugebauer	Excitation Energies from Frozen-Density Embedding with Accurate Embedding Potentials	European Summer School in Quantum Chemistry 2015	Torre Normanna (Italy)	September 2015
Julian Rudolph, Andrew J. Atkins, Christoph R. Jacob	Quantum-Chemical Methods for the Calculation of Metal K-edge X-Ray Absorption Spectra: A Systematic Benchmark Study	16th International Conference of X-Ray Absorption Fine Structure	Karlsruhe (Germany)	August 2015
Pawel T. Panek, Christoph R. Jacob	Efficient calculation of anharmonic vibrational spectra of large molecules with localized modes	International Congress on Quantum Chemistry	Beijing (China)	June 2015
Albrecht Goez, Christoph R. Jacob, Johannes Neugebauer	Density-Based Embedding for Photosynthetic Light-Harvesting Complexes	CHAINS 2014	Veldhoven (Netherlands)	November 2014
Matthew D. Kundrat, Andrew J. Atkins, Christoph R. Jacob	Modelling Solvent Effects on X-ray Spectroscopy with Frozen-Density Embedding	Congress of the World Association of Theoretical and Computational Chemists WATOC 2014	Santiago de Chile (Chile)	October 2014
Albrecht Goez, Christoph R. Jacob, Johannes Neugebauer	Density-Based Embedding for Photosynthetic Light-Harvesting Complexes	Symposium on Theoretical Chemistry STC 2014	Wien (Austria)	September 2014
Matthew D. Kundrat, Andrew J. Atkins, Christoph R. Jacob	Modelling Solvent Effects on X-ray Spectroscopy with Frozen-Density Embedding	Symposium on Theoretical Chemistry STC 2014	Wien (Austria)	September 2014
Andrew J. Atkins, Christoph R. Jacob	Higher-order oscillator strengths for electronic excitations	Symposium on Theoretical Chemistry STC 2014	Wien (Austria)	September 2014
Andrew J. Atkins, Christoph R. Jacob	Higher-order oscillator strengths for electronic excitations	ThUL Summer School on Actinide Chemistry	Karlsruhe (Germany)	June 2014
Matthew D. Kundrat, Andrew J. Atkins, Christoph R. Jacob	Modelling Solvent Effects on X-ray Spectroscopy with Frozen-Density Embedding	Bunsentagung 2014	Hamburg (Germany)	May 2013
Matthew D. Kundrat, Christoph R. Jacob	Towards the Description of Ground-State Charge Transfer at Organic Interfaces with Subsystem-DFT	CECAM-Workshop “Density-Based Embedding for Multiscale Simulations“	Lausanne (Switzerland)	March 2014
Pawel T. Panek, Christoph R. Jacob	Local Modes for Theoretical Vibrational Spectroscopy	Young Investigator Network (YIN) Day 2013	Karlsruhe (Germany)	October 2013
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob	The chemical sensitivity of X-ray spectroscopy: High energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes	Symposium on Theoretical Chemistry STC 2013	Erlangen (Germany)	September 2013
Albrecht Goez, Christoph R. Jacob, Johannes Neugebauer	Modelling Dynamic Effects on the Optical Properties of the FMO Protein with Sequential QM/MM	Symposium on Theoretical Chemistry STC 2013	Erlangen (Germany)	September 2013
Matthew D. Kundrat, Christoph R. Jacob	Towards the Description of Ground-State Charge Transfer at Organic Interfaces with Subsystem-DFT	Symposium on Theoretical Chemistry STC 2013	Erlangen (Germany)	September 2013
Stephan Bernadotte, Ferdinand Evers, Christoph R. Jacob	Plasmons in Molecules	Symposium on Theoretical Chemistry STC 2013	Erlangen (Germany)	September 2013
Danny Schlüns, Andreas W. Götz, Christoph R. Jacob, Mirko Franchini, Lucas Visscher, Johannes Neugebauer	Analytical Gradients for Frozen Density Embedding in the ADF program package	European Summerschool in Quantum Chemistry 2013	Torre Normanna (Italy)	September 2013
Pawel Panek, Christoph R. Jacob	Local Modes for Theoretical Vibrational Spectroscopy	European Summerschool in Quantum Chemistry 2013	Torre Normanna (Italy)	September 2013
Matthew D. Kundrat, Christoph R. Jacob	Towards the Description of Ground-State Charge Transfer at Organic Interfaces with Subsystem-DFT	DFT 2013	Durham (UK)	September 2013
Andre S. P. Gomes, Christoph R. Jacob, Florent Real, Lucas Visscher, Valerie Vallet	Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding	DFT 2013	Durham (UK)	September 2013
Andrew J. Atkins, Stephan Bernadotte, Christoph R. Jacob	Origin-independent calculation of quadrupole intensities in X-ray spectroscopy	Molecular Quantum Mechanics 2013	Lugano (Switzerland)	June 2013
Katharina Boguslawski, Christoph R. Jacob, Markus Reiher	Optimized Unrestricted Kohn–Sham Potentials from Ab Initio Spin Densities	Molecular Quantum Mechanics 2013	Lugano (Switzerland)	June 2013
Andre S. P. Gomes, Christoph R. Jacob, Florent Real, Lucas Visscher, Valerie Vallet	Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding	Molecular Quantum Mechanics 2013	Lugano (Switzerland)	June 2013
Andrew J. Atkins, Stephan Bernadotte, Christoph R. Jacob	Origin-independent calculation of quadrupole intensities in X-ray spectroscopy	Bunsentagung 2013	Karlsruhe (Germany)	May 2013
Matthew D. Kundrat, Christoph R. Jacob	Modeling solvent effects on chiroptical response properties with frozen density embedding	Bunsentagung 2013	Karlsruhe (Germany)	May 2013
Pawel Panek, Christoph R. Jacob	Analyzing vibrational spectra of polymers with localized modes	Bunsentagung 2013	Karlsruhe (Germany)	May 2013
Matthew D. Kundrat, Christoph R. Jacob	Towards the Description of Ground-State Charge Transfer with DFT	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Austria)	February 2013
Pawel Panek, Christoph R. Jacob	Automatic Assignment of Vibrations for Local Mode Analysis	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Austria)	February 2013
Stephan Bernadotte, Ferdinand Evers, Christoph R. Jacob	Plasmonic Excitations in Molecules	Symposium on Theoretical Chemistry STC 2012	Karlsruhe (Germany)	September 2012
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob	Probing the electronic structure of ferrocene derivatives with high-resolution XANES spectroscopy	Symposium on Theoretical Chemistry STC 2012	Karlsruhe (Germany)	September 2012
Andre S. P. Gomes, Christoph R. Jacob, Florent Real, Lucas Visscher, Valerie Vallet	Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding	Symposium on Theoretical Chemistry STC 2012	Karlsruhe (Germany)	September 2012
Christoph R. Jacob	Unambiguous Optimization of Effective Potentials in Finite Basis Sets	14th International Congress on Quantum Chemistry (ICQC)	Boulder, CO (USA)	June 2012
Christoph R. Jacob, Markus Reiher	Spin in Density-Functional Theory	Low-scaling and Unconventional Electronic Structure Techniques (LUEST)	Telluride, CO (USA)	June 2012
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob	Probing the Electronic Structure of Ferrocene Derivatives with X-Ray Absorption Spectroscopy	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Austria)	March 2012
Stephan Bernadotte, Christoph R. Jacob	Identifying Plasmons in Molecular Response Calculations	Winter School in Theoretical Chemistry	Helsinki (Finnland)	December 2011
Karin Kiewisch, Christoph R. Jacob, Lucas Visscher	Quantum-Mechanical Electron Densities of Proteins from Subsystem Density Functional Theory Calculations	CHAINS 2011	Utrecht (Netherlands)	November 2011
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob	Understanding the X-Ray Absorption Spectra of Ferrocene Derivatives with TD-DFT Calculations	European Summerschool in Quantum Chemistry 2011	Torre Normanna (Italy)	September 2011
Thomas Weymuth, Christoph R. Jacob, Markus Reiher	Can Raman Optical Activity Discriminate Between Different Types of β-Turns?	Swiss Chemical Society (SCS) Fall Meeting	Lausanne (Switzerland)	September 2011
Thomas Weymuth, Stephan Schenk, Christoph R. Jacob, Carmen Herrmann, Moritz P. Haag, Sandra Luber, Johannes Neugebauer, Markus Reiher	MoViPac: Efficient Calculation and Analysis of Vibrational Spectra	Symposium on Theoretical Chemistry STC 2011	Sursee (Switzerland)	August 2011
Karin Kiewisch, Christoph R. Jacob, Lucas Visscher	Quantum Mechanical Protein Densities from Subsystem Quantum Chemistry	WATOC 2011	Santiago de Compostella (Spanien)	July 2011
Thomas Weymuth, Christoph R. Jacob, Markus Reiher	Can Raman Optical Activity Discriminate Between Different Types of β-Turns?	WATOC 2011	Santiago de Compostella (Spanien)	July 2011
Florian Schinle, Oliver Hampe, Christoph R. Jacob, Matthias Vonderach, Patrick Weis, Jean-François Greisch, Manfred M. Kappes	IR-MPD spectroscopy and ion mobility measurements of deprotonated Leucine Enkephalin	Bunsentagung 2011	Berlin (Germany)	June 2011
Karin Kiewisch, Christoph R. Jacob, Lucas Visscher	Quantum Mechanical Protein Densities from Subsystem Quantum Chemistry	NWO workshop: Spectroscopy and Theoretical Chemistry	Veldhoven (Netherlands)	March 2011
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob	Calculation of X-Ray Absorption Spectra of Ferrocene Derivatives	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Austria)	March 2011
Florian Schinle, Oliver Hampe, Christoph R. Jacob, Matthias Vonderach, Patrick Weis, Jean-François Greisch, Manfred M. Kappes	IR-MPD spectroscopy and ion mobility measurements of deprotonated Leucine Enkephalin	Gordon Research Conference Gaseous Ions: Structures, Energetics & Reactions	Galveston, TX (USA)	February 2011
Thomas Weymuth, Christoph R. Jacob, Markus Reiher	Can Raman Optical Activity Discriminate Between Different Types of β-Turns?	C4 Workshop, IBM Research	Rüschlikon (Switzerland)	January 2011
Christoph R. Jacob, Karin Kiewisch, Lucas Visscher	A subsystem density-functional theory approach for the quantum chemical treatment of proteins	Pacifichem 2010 Symposium "Challenges and Solutions to Accurate Calculations on Large Molecular Systems"	Honolulu, HI (USA)	December 2010
Christoph R. Jacob, Sandra Luber, Markus Reiher	Localized Vibrations as a Tool for Understanding Spectra of Biomolecules	Symposium on Theoretical Chemistry STC 2010	Münster (Germany)	September 2010
Thomas Weymuth, Christoph R. Jacob, Markus Reiher	Can Raman Optical Activity Discriminate Between Different Types of β-Turns?	Symposium on Theoretical Chemistry STC 2010	Münster (Germany)	September 2010
Samuel Fux, Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher, Markus Reiher	Reconstructing the Exact Embedding Potential in Frozen-Density Embedding	Swiss Chemical Society (SCS) Fall Meeting	Zurich (Switzerland)	September 2010
Katharina Boguslawski, Christoph R. Jacob, Markus Reiher	Can DFT accurately predict the spin-density distributions in iron nitrosyl complexes?	Swiss Chemical Society (SCS) Fall Meeting	Zurich (Switzerland)	September 2010
Samuel Fux, Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher, Markus Reiher	Reconstructing the Exact Embedding Potential in Frozen-Density Embedding	Gordon Research Conference: Electron Distribution & Chemical Bonding	South Hadley, MA (USA)	July 2010
Christoph R. Jacob	How Can Quantum Chemistry Contribute to Understanding the Chemical Compass of Avian Magnetoreception?	Lorentz Workshop "Quantum Measurement and Chemical Spin Dynamics"	Leiden (Netherlands)	March 2010
Christoph R. Jacob, Markus Reiher	The Kohn-Sham Potential in Restricted and Unrestricted Spin-DFT	DFT 2009	Lyon (France)	September 2009
Andre S. P. Gomes, Christoph R. Jacob, Florent Real, Lucas Visscher, Valerie Vallet	Using WFT-in-DFT and DFT-in-DFT Embedding to Model Actinide Spectra in Condensed Phase	DFT 2009	Lyon (France)	September 2009
Samuel Fux Karin Kiewisch, Christoph R. Jacob, Johannes Neugebauer, Markus Reiher	Frozen-density Embedding: Testing the Accuracy of Present-day Kinetic-energy Density Functionals	European Summerschool in Quantum Chemistry 2009	Torre Normanna (Italy)	September 2009
Christoph R. Jacob, Sandra Luber, Markus Reiher	Analysis of Vibrational Spectra of Polypeptides in Terms of Localized Vibrations	13th International Congress of Quantum Chemistry (ICQC)	Helsinki (Finnland)	June 2009
Christoph R. Jacob, Sandra Luber, Markus Reiher	Raman Optical Activity Signatures of Secondary Structure Elements in Polypeptides from Quantum Chemical Calculations	Holland Research School of Molecular Chemistry (HRSMC) Symposium

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 (India)	October 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 (Netherlands)	March 2018
Complex scaling for one-dimensional model systems	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Austria)	February 2018
Origin-Independent Calculation of Quadrupole Intensities in X-ray Spectroscopy	Workshop on Fundamental Aspects of X-Ray Spectroscopy	Utrecht (Netherlands)	October 2017
Anharmonic Theoretical Vibrational Spectroscopy with Localized Modes	Kolloquium für Physikalische Chemie, ETH Zürich	Zürich (Switzerland)	April 2017
Understanding Spin in DFT with Simple Model Systems	Seminar für Theoretische Chemie, ETH Zürich	Zürich (Switzerland)	April 2017
Spin in Density-Functional Theory	Workshop on Spin in Quantum Chemistry	Braunschweig (Germany)	February 2017
Quantenchemie für komplexe Moleküle und Materialien: Von theoretischer Spektroskopie zu maßgeschneiderten Eigenschaften	Fakultät Chemie und Lebensmittelchemie, Technische Universität Dresden	Dresden (Germany)	January 2017
Theoretical Anharmonic Vibrational Spectroscopy with Localized Modes	2nd General Meeting of the COST action "Molecules in Motion (MOLIM)"	Dubrovnik (Croatia)	October 2016
Theoretical Spectroscopy of Complex Chemical Systems	Molekülphysik-Seminar, DESY	Hamburg (Germany)	June 2016
Moleküle und Materialien aus dem Computer – Wie theoretische Methoden die Chemie verändern	Antrittsvorlesung, TU Braunschweig	Braunschweig (Germany)	May 2016
Subsystem Quantum Chemistry for Molecular Materials	Seminar des SFB ViCoM, Universität Wien	Wien (Austria)	May 2016
Theoretical Vibrational Spectroscopy with Local Modes	Seminar für Theoretische Chemie, Universität Linköping	Linköping (Sweden)	February 2016
Subsystem Quantum Chemistry for Molecular Materials	Seminar für Theoretische Chemie, Universität Ulm	Ulm (Germany)	February 2016
Theoretical Spectroscopy of Complex Chemical Systems	GDCh-Kolloquium, Universität Paderborn	Paderborn (Germany)	January 2016
Identifying plasmons in molecular quantum-chemical calculations	Pacifichem 2015, Symposium on 'Challenges in Plasmonic Photochemistry'	Honolulu, HI (USA)	December 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)	December 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)	December 2015
Density-Functional Theory for Complex Chemical Systems	Seminar für Theoretische Chemie, Philipps-Universität Marburg	Marburg (Germany)	November 2015
Identifying plasmons in molecular quantum-chemical calculations	CECAM-Workshop Computational Plasmonics	Lausanne (Switzerland)	November 2015
Subsystem Quantum Chemistry for Molecular Materials	Theoretical Challenges in Organic Electronics	Heidelberg (Germany)	October 2015
Mechanistic insights into the selective catalytic reduction of NO from X-ray spectroscopy	2nd Joint Seminar on Purpose-Driven Quantum Chemistry	Bödefeld (Germany)	September 2015
Subsystem Quantum Chemistry for Modelling Nanomaterials	Advances in Modeling of Nanomaterials (ICQC-Satellite Meeting)	Hefei (China)	June 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 (Austria)	February 2015
Subsystem and Embedding Methods for Quantum Chemistry	Seminar für Theoretische Chemie, Heinrich-Heine-Universität	Düsseldorf (Germany)	January 2015
Theoretical Vibrational Spectroscopy with Local Modes	Seminar für Theoretische Chemie, Universität Heidelberg	Heidelberg (Germany)	January 2015
Theoretische Chemie komplexer chemischer Systeme	Seminar des Instituts für Physikalische und Theoretische Chemie, TU Braunschweig	Braunschweig (Germany)	November 2014
Theoretical Spectroscopy of Complex Chemical Systems (Hellmann-Preisträger-Vortrag)	Symposium für Theoretische Chemie (STC2014)	Wien (Austria)	September 2014
Efficient calculation of anharmonic vibrational spectra with local modes	Seminar on Purpose-Driven Quantum Chemistry	Kleedorf (Germany)	August 2014
Spin in density-functional theory (Tutorial lecture)	Seminar on Purpose-Driven Quantum Chemistry	Kleedorf (Germany)	August 2014
Efficient calculation of anharmonic vibrational spectra with local modes	Bunsentagung 2014	Hamburg (Germany)	May 2014
Theoretische Chemie komplexer chemischer Systeme (Antrittsvorlesung)	Kolloquium für Physikalische Chemie, Karlsruher Institut für Technology	Karlsruhe (Germany)	May 2014
X-Ray Spectroscopy with ADF	ADF Developers Meeting, Vrije Universiteit Amsterdam	Amsterdam (Netherlands)	February 2014
PyADF – A Scripting Framework for Multiscale Quantum Chemistry	ADF Developers Meeting, Vrije Universiteit Amsterdam	Amsterdam (Netherlands)	February 2014
Subsystem and Embedding Methods for Quantum Chemistry?	Seminar für Theoretische Chemie, Humboldt-Universität Berlin	Berlin (Germany)	February 2014
Gibt es Quanteneffekte in biologischen Systemen?	Workshop des “Förderverein Chemie- Olympiade e.V. (FChO)“	Münster (Germany)	January 2014
Theoretical Spectroscopy of Transition Metal Complexes	Seminar für Theoretische Chemie, Universität Bonn	Bonn (Germany)	January 2014
Gibt es Quanteneffekte in biologischen Systemen?	Habilitationskolloquium, Karlsruher Institut für Technologie	Karlsruhe (Germany)	December 2013
Theoretical Spectroscopy of Complex Chemical Systems	Departement Chemie, KU Leuven	Leuven (Belgien)	December 2013
Subsystem and Embedding Methods for Quantum Chemistry	Seminar für Theoretische Chemie, Universität Potsdam	Potsdam (Germany)	November 2013
PyADF - A Scripting Framework for Multiscale Quantum Chemistry	Seminar für Theoretische Chemie, ETH Zürich	Zürich (Switzerland)	November 2013
Identifying Plasmonic Excitations in Molecules	Excited States and Complex Environments ESCE-2013	Münster (Germany)	October 2013
What's New in Subsystem DFT?	Workshop "DFT-based Multilayer Methods for Nanoscale System"	Leiden (Netherlands)	August 2013
Theoretical Vibrational Spectroscopy with Localized Modes	Vibrational Dynamics 2013	Telluride, CO (USA)	July 2013
Identifying Plasmonic Excitations in Molecules	Molecular Quantum Mechanics 2013	Lugano (Switzerland)	June 2013
Quantenchemie für komplexe (bio-)molekulare Systeme	Fakultät für Lebenswissenschaften, Technische Universität Braunschweig	Braunschweig (Germany)	May 2013
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy	CODECS-COST Workshop	Madrid (Spain)	April 2013
Theoretisch Spektroskopie komplexer chemischer Systeme	Fakultät Chemie, Universität Stuttgart	Stuttgart (Germany)	April 2013
Subsystem and Embedding Methods for Quantum Chemistry	Seminar für Theoretische Chemie, Universität Heidelberg	Heidelberg (Germany)	December 2012
Plasmons in Molecules	Seminar für Theoretische Chemie, Vrije Universiteit Amsterdam	Netherlands (Amsterdam)	November 2012
Reconstruction Methods for the Analysis of Entangled Quantum Systems	Kolloquium für Physikalische Chemie, Karlsruher Institut für Technologie	Karlsruhe (Germany)	October 2012
Theoretical Vibrational Spectroscopy with Local Modes	CECAM-Workshop "Vibrational Optical Activity"	Pisa (Italy)	September 2012
Subsystem quantum chemistry for describing contacts to and within molecules	Workshop "Contacts to and within Molecules"	Hamburg (Germany)	September 2012
Quantum Chemistry for Complex Systems	Seminar für Theoretische Chemie, TU Braunschweig	Braunschweig (Germany)	July 2012
Plasmonic Excitations in Molecules	Söllerhaus-Seminar	Hirschegg (Austria)	July 2012
Unraveling biomolecular structure with vibrational spectroscopy and quantum chemistry	Bunsentagung 2012	Leipzig (Germany)	May 2012
Unraveling biomolecular structure with vibrational spectroscopy and quantum chemistry	CODECS-COST Workshop	Porto (Portugal)	May 2012
Spin states and spin density in density-functional theory	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Austria)	March 2012
Theoretische Spektroskopie komplexer Moleküle und Materialien	Fakultät für Chemie und Geowissenschaften, Friedrich-Schiller-Universität Jena	Jena (Germany)	February 2012
Optimization of effective potentials for subsystem quantum chemistry	Theoretical Chemistry Seminar, Université Louis Pasteur	Strasburg (France)	December 2011
Optimization of effective potentials for subsystem quantum chemistry	Seminar der Theoretischen Chemie und des Computer Chemie Centrum	Erlangen (Germany)	November 2011
Subsystem and embedding methods for quantum chemistry	Theoretisch-Chemisches Kolloquium, Ruhr-Universität Bochum	Bochum (Germany)	November 2011
Unambiguous optimization of effective potentials in finite basis sets	Symposium on Theoretical Chemistry	Sursee (Switzerland)	August 2011
Subsystem-Quantenchemie für komplexe Moleküle und Materialien	Institut für Chemie, Martin-Luther-Universität Halle	Halle an der Saale (Germany)	June 2011
Unambiguous optimization of effective potentials in finite basis sets	European Seminar on Computational Methods in Quantum Chemistry (ESCMQC)	Oslo (Norway)	June 2011
PyADF - A scripting framework for multiscale quantum chemistry	DIRAC developers meeting	Odense (Denmark)	May 2011
Optimization of effective potentials in finite basis sets	Seminar on Modern Methods in Quantum Chemistry	Mariapfarr (Austria)	March 2011
Subsystem and embedding methods in quantum chemistry	Seminar of the Institute for Nanotechnology, KIT Campus Nord	Karlsruhe (Germany)	February 2011
Subsystem quantum chemistry: Developing methods for solids and surfaces	Theoretical Chemistry Seminar, Phillips-Universität Marburg	Marburg (Germany)	January 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)	December 2010
Localized vibrations as a tool for understanding spectra of biomolecules	Theoretical Chemistry Seminar, Leiden University	Leiden (Netherlands)	October 2010
Towards a subsystem DFT description of covalent bonds	Swiss Chemical Society (SCS) Fall Meeting (eingeladener Vortrag)	Zürich (Switzerland)	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 (Germany)	May 2010
Localized vibrations as a tool for understanding spectra of biomolecules	Theoretical Chemistry Seminar, VU University Amsterdam	Amsterdam (Netherlands)	November 2009
Localized vibrations as a tool for understanding spectra of biomolecules	Physical Chemistry Kolloquium, ETH Zürich	Zürich (Switzerland)	October 2009
Subsystem Approaches for Quantum Chemistry	Center for Functional Nanostructures (CFN)	Karlsruhe (Germany)	September 2009
Analysis of vibrational spectra of polypeptides in terms of localized vibrations	Swiss Chemical Society (SCS) Fall Meeting	Lausanne (Switzerland)	September 2009
Understanding the Raman Optical Activity Spectra of Polypeptides with Localized Vibrations	Molecular Properties '09 (ICQC 2009 Satellite Symposium)	Oslo (Norway)	June 2009
Frozen-Density Embedding - from Small Complexes to Proteins (Dick-Stufkens Price Lecture 2008)	Holland Research School of Molecular Chemistry (HRSMC) Symposium	Amsterdam (Netherlands)	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 (Switzerland)	April 2008
Calculation of Solvent Effects Using Frozen Density-Embedding	Amsterdam Center for Multiscale Modeling (ACMM) Kick-off Meeting	Amsterdam (Netherlands)	June 2007
Calculation of Solvent Effects on NMR Chemical Shifts Using Frozen Density-Embedding	NWO workshop: Spectroscopy and Theoretical Chemistry	Lunteren (Netherlands)	February 2007
Calculation of NMR Chemical Shifts Using Frozen Density-Embedding	Theoretical Chemistry Seminar, ETH Zürich	Zürich (Switzerland)	October 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 (Denmark)	August 2006
Relativistische Quantenchemie oder: Wofür brauchen Chemiker die Relativitätstheorie?	Deutsch-Switzerlander Workshop des Förderverein Chemie-Olympiade e.V. (FChO)	Zürich (Switzerland)	January 2006
The "DFT in DFT" and "ab initio in DFT" embedding methods	DIRAC developers meeting	Odense (Denmark)	August 2005
What are Theoretical Chemists Doing all Day?	Internationaler Workshop des Förderverein Chemie-Olympiade e.V. (FChO)	Maynz (Germany)	January 2005
Implementation of "DFT in DFT" in the DIRAC program package	Université Louis Pasteur, Theoretical Chemistry Seminar	Strasbourg (France)	December 2004