Anna M. van Bodegraven, Kevin Focke, Mario Wolter, Christoph R. Jacob
Johannes R. Vornweg, Christoph R. Jacob
J. Phys. Chem. B 128 (2024), 11597 -11606
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
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
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
Christoph R. Jacob, Johannes Neugebauer
WIREs Comput. Mol. Sci. 14 (2024), e1700
Kevin Focke, Christoph R. Jacob
J. Phys. Chem. A 127 (2023), 9139–9148
Julia Brüggemann, Maria Chekmeneva, Mario Wolter, Christoph R. Jacob
J. Phys. Chem. Lett. 14 (2023), 9257–9264
Felix Brandt, Christoph R. Jacob
Phys. Chem. Chem. Phys. 25 (2023), 20183-20188
Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob
J. Comput. Chem. 44 (2023), 1634-1644
Felix Brandt, Christoph R. Jacob
Phys. Chem. Chem. Phys. 25 (2023), 14484-14495
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
Stefanie Schürmann, Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob
Phys. Chem. Chem. Phys. 25 (2023), 736-748
Julia Brüggemann, Mario Wolter, Christoph R. Jacob
J. Chem. Phys. 157 (2022), 244107
Felix Brandt, Christoph R. Jacob
J. Chem. Theory Comput. 18 (2022), 2584-2596
Daniel Schmitt-Monreal, Christoph R. Jacob
J. Chem. Theory Comput. 17 (2021), 4144–4156
Online Version Preprint Version
Simon Kolb, Martin Petzold, Felix Brandt, Peter G. Jones, Christoph R. Jacob, Daniel B. Werz
Angew. Chem. Int. Ed. 69 (2021), 15928
Mario Wolter, Moritz von Looz, Henning Meyerhenke, Christoph R. Jacob
J. Chem. Theory Comput. 17 (2021), 1355–1367
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
Matteo De Santis, Leonardo Belpassi, Christoph R. Jacob, André Severo Pereira Gomes, Francesco Tarantelli, Lucas Visscher, Loriano Storchi
J. Chem. Theory Comput. 16 (2020), 5695–5711
Felix Brandt, Mario Wolter, Christoph R. Jacob
Nachr. Chem. 68 (2020), 24–26
Julia Brüggemann, Christoph R. Jacob
Faraday Discuss. 224 (2020), 56–78
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes, Hans Jørgen Aagaard Jensen, Lucas Visscher, Ignacio Agustın Aucar, Roberto Di Remigio, Kenneth G. Dyall, Ephraim Eliav, Elke Faßhauer, Timo Fleig, Loıc Halbert, Erik Donovan Hedegård, Benjamin Helmich-Paris, Miroslav Iliaš, Christoph R. Jacob, Stefan Knecht, Jon K Laerdahl, Marta L. Vidal, Malaya K Nayak, Małgorzata Olejniczak, Jógvan Magnus Haugaard Olsen, Markus Pernpointner, Bruno Senjean, Avijit Shee, Ayaki Sunaga, Joost N. P. van Stralen
J. Chem. Phys. 152 (2020), 204104
Daniel Schmitt-Monreal, Christoph R. Jacob
Int. J. Quantum Chem. 120 (2020), e26228
Lukas Burkhardt, Yannik Vukadinovic, Michał Nowakowski, Aleksandr Kalinko, Julian Rudolph, Per-Anders Carlsson, Christoph R. Jacob, Matthias Bauer
Inorg. Chem. 59 (2020), 3551–3561
Tobias G. Bergmann, Michael Ole Welzel and Christoph R. Jacob
Chem. Sci. 11 (2020), 1862–1877
Wiebke Drescher, Daniel Schmitt-Monreal, Christoph R. Jacob, Christian Kleeberg
Organometallics 39 (2020), 538–543
Anika Schulz, Christoph R. Jacob
J. Chem. Phys. 151 (2019), 131103
Felipe Zapata, Lars Ridder, Johann Hidding, Christoph R. Jacob, Ivan Infante, Lucas Visscher
J. Chem. Inf. Model. 59 (2019), 3191–3197
Julian Rudolph, Christoph R. Jacob
ACS Omega 4 (2019), 7987–799
Jennifer Solarczek, Thomas Klünemann, Felix Brandt, Patrick Schrepfer, Mario Wolter, Christoph R. Jacob, Wulf Blankenfeldt, Anett Schallmey
Sci. Rep. 9 (2019), 5106
Pawel T. Panek, Adrian A. Hoeske, Christoph R. Jacob
J. Chem. Phys. 150 (2019), 054107
Julian Rudolph, Christoph R. Jacob
Inorg. Chem. 57 (2018), 10591-10607
Ines Reinartz, Claude Sinne, Daniel Nettels, Brigitte Stucki-Buchli, Florian Stockmar, Pawel T. Panek, Christoph R. Jacob, Gerd Ulrich Nienhaus, Benjamin Schuler, Alexander Schug
J. Chem. Phys. 148 (2018), 123321
Sangwar Wadtey Oung, Julian Rudolph, Christoph R. Jacob
Int. J. Quantum Chem. 118 (2018), e25458
Matthias Bol, Constantine N. Sakellaris, Christoph R. Jacob, Petra Mischnick
Int. J. Mass Spectrom. 419 (2017), 20–28
Danny Schlüns, Mirko Franchini, Andreas W. Götz, Johannes Neugebauer, Christoph R. Jacob, Lucas Visscher
J. Comput. Chem. 38 (2017), 238–249
Pawel T. Panek, Christoph R. Jacob
J. Phys. Chem. Lett. 7 (2016), 3084–3090
Alexey Boubnov, Andreas Roppertz, Matthew D. Kundrat, Stefan Mangold, Boris Reznik, Christoph R. Jacob, Sven Kureti, Jan-Dierk Grunwaldt
Appl. Surf. Sci. 386 (2016), 234–246
Moritz von Looz, Mario Wolter, Christoph R. Jacob, Henning Meyerhenke
Proc. 15th Intl. Symposium on Experimental Algorithms (SEA 2016) pp. 353-368. LNCS 9685, Springer-Verlag (2016)
Pawel T. Panek, Christoph R. Jacob
J. Chem. Phys. 144 (2016), 164111
Jan P. Unsleber, Johannes Neugebauer, Christoph R. Jacob
Phys. Chem. Chem. Phys. 18 (2016), 21001–21009
Christoph R. Jacob
J. Chem. Phys. Lett. 7 (2016), 351–353
Caroline M. Krauter, Stephan Bernadotte, Christoph R. Jacob, Markus Pernpointner, Andreas Dreuw
J. Phys. Chem. C 119 (2015), 24564–24573
Denis G. Artiukhin, Christoph R. Jacob, Johannes Neugebauer
J. Chem. Phys. 142 (2015), 234101
Tobias Günter, Hudson W. P. Carvalho, Dmitry E. Doronkin, Thomas Sheppard, Pieter Glatzel, Andrew J. Atkins, Julian Rudolph, Christoph R. Jacob, Maria Casapu, Jan-Dierk Grunwaldt
Chem. Commun. 51 (2015), 9227–9230
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob
Phys. Chem. Chem. Phys. 17 (2015), 13937–13948
Christian H. Hoffmann, Sebastian Grobelny, Pawel T. Panek, Laura K. M. Heinen, Ann-Kristin Wiegand, Felix A. Plamper, Christoph R. Jacob, Roland Winter, Walter Richtering
J. Polym. Sci. Part B Polym. Phys. 53 (2015), 532–544
Caroline M. Krauter, Jochen Schirmer, Christoph R. Jacob, Markus Pernpointner, Andreas Dreuw
J. Chem. Phys. 141 (2014), 104101
Alexey Boubnov, Hudson W. P. Carvalho, Dmitry E. Doronkin, Tobias Günter, Erik Gallo, Andrew J. Atkins, Christoph R. Jacob, Jan-Dierk Grunwaldt
J. Am. Chem. Soc. 136 (2014), 13006–13015
Pawel T. Panek, Christoph R. Jacob
ChemPhysChem 15 (2014), 3365
Florian Schinle, Christoph R. Jacob, Arron B. Wolk, Jean-François Greisch, Matthias Vonderach, Patrick Weis, Oliver Hampe, Mark A. Johnson, Manfred M. Kappes
J. Phys. Chem. A 118 (2014), 8453–8463
Julia L. Neff, Peter Milde, Carmen Perez Leon, Matthew D. Kundrat, Lukas M. Eng, Christoph R. Jacob, Regina Hoffmann-Vogel
ACS Nano 8 (2014), 3294–3301
Albrecht Goez, Christoph R. Jacob, Johannes Neugebauer
Comput. Theor. Chem. 1040-1041 (2014), 347–359
Christoph R. Jacob, Johannes Neugebauer
WIREs Comput. Mol. Sci. 4 (2014), 325–362
André S. P. Gomes, Christoph R. Jacob, Florent Réal, Lucas Visscher, Valérie Vallet
Phys. Chem. Chem. Phys. 15 (2013), 15153–15162
Christoph R. Jacob, Lucas Visscher
Recent Progress in Orbital-Free Density Functional Theory, edited by T. A. Wesolowski and Y. A. Wang, World Scientific, Singapore (2013)
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob
Phys. Chem. Chem. Phys. 15 (2013), 8095–8105
Karin Kiewisch, Christoph R. Jacob, Lucas Visscher
J. Chem. Theory Comput. 9 (2013), 2425–2440
Katharina Boguslawski, Christoph R. Jacob, Markus Reiher
J. Chem. Phys. 138 (2013), 044111
Stephan Bernadotte, Ferdinand Evers, Christoph R. Jacob
J. Phys. Chem. C 117 (2013), 1863–1878
Stephan Bernadotte, Andrew J. Atkins, Christoph R. Jacob
J. Chem. Phys. 137 (2012), 204106
Christoph R. Jacob, Markus Reiher
Int. J. Quantum Chem. 112 (2012), 3661–3684
Thomas Weymuth, Moritz P. Haag, Karin Kiewisch, Sandra Luber, Stephan Schenk, Christoph R. Jacob, Carmen Herrmann, Johannes Neugebauer, Markus Reiher
J. Comput. Chem. 33 (2012), 2186–2198
Christoph R. Jacob
ChemPhysChem 13 (2012), 3231
Andrew J. Atkins, Christoph R. Jacob, Matthias Bauer
Chem. Eur. J. 18 (2012), 7021–7025
André S. P. Gomes, Christoph R. Jacob
Annu. Rep. Prog. Chem., Sect. C 108 (2012), 222–277
Christoph R. Jacob
J. Chem. Phys. 135 (2011), 244102
Christoph R. Jacob
ChemPhysChem 12 (2011), 3291–3306
Katharina Boguslawski, Christoph R. Jacob, Markus Reiher
J. Chem. Theory Comput. 7 (2011), 2740–2752
Samuel Fux, Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher, Markus Reiher
J. Chem. Phys. 135 (2011), 027102
Noah S. Bieler, Moritz P. Haag, Christoph R. Jacob, Markus Reiher
J. Chem. Theory Comput. 7 (2011), 1867–1881
Christoph R. Jacob, S. Maya Beyhan, Rosa E. Bulo, André S. P. Gomes, Andreas W. Götz, Karin Kiewisch, Jetze Sikkema, Lucas Visscher
J. Comput. Chem. 32 (2011), 2328–2338
Thomas Weymuth, Christoph R. Jacob, Markus Reiher
ChemPhysChem 12 (2011), 1165–1175
Thomas Weymuth, Christoph R. Jacob, Markus Reiher
J. Phys. Chem. B 114 (2010), 10649–10660
Vincent Liégeois, Christoph R. Jacob, Benoît Champagne, Markus Reiher
J. Phys. Chem. A 114 (2010), 7198–7212
Samuel Fux, Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher, Markus Reiher
J. Chem. Phys. 132 (2010), 164101
S. Maya Beyhan, Andreas W. Götz, Christoph R. Jacob, Lucas Visscher
J. Chem. Phys. 132 (2010), 044114
Christoph R. Jacob, Sandra Luber, Markus Reiher
Chem. Eur. J. 15 (2009), 13491-13508
Christoph R. Jacob, Sandra Luber, Markus Reiher
J. Phys. Chem. B 113 (2009), 6558–6573
Christoph R. Jacob, Markus Reiher
J. Chem. Phys. 130 (2009), 084106
Christoph R. Jacob, Sandra Luber, Markus Reiher
ChemPhysChem 9 (2008), 2177–2180
Samuel Fux, Karin Kiewisch, Christoph R. Jacob, Johannes Neugebauer, Markus Reiher
Chem. Phys. Lett. 461 (2008), 353–359
André S. P. Gomes, Christoph R. Jacob, Lucas Visscher
Phys. Chem. Chem. Phys. 10 (2008), 5353–5362
Christoph R. Jacob, Lucas Visscher
J. Chem. Phys. 128 (2008), 155102
Peter Schwerdtfeger, Matthias Lein, Robert P. Krawczyk, Christoph R. Jacob
J. Chem. Phys. 128 (2008), 124302
Rosa E. Bulo, Christoph R. Jacob, Lucas Visscher
J. Phys. Chem. A 112 (2008), 2640–2647
Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher
J. Comput. Chem. 29 (2008), 1011–1018
Christoph R. Jacob, Lucas Visscher, Christian Thierfelder, Peter Schwerdtfeger
J. Chem. Phys. 127 (2007), 204303
Christoph R. Jacob, S. Maya Beyhan, Lucas Visscher
J. Chem. Phys. 126 (2007), 234116
Christoph R. Jacob, Lucas Visscher
J. Chem. Phys. 125 (2006), 194104
Christoph R. Jacob, Johannes Neugebauer, Lasse Jensen, Lucas Visscher
Phys. Chem. Chem. Phys. 8 (2006), 2349–2359
Johannes Neugebauer, Christoph R. Jacob, Tomasz A. Wesolowski, Evert Jan Baerends
J. Phys. Chem. A 109 (2005), 7805–7814
Christoph R. Jacob, Tomasz A. Wesolowski, Lucas Visscher
J. Chem. Phys. 123 (2005), 174104
Peter Schwerdtfeger, Radovan Bast, Michael C. L. Gerry, Christoph R. Jacob, Martin Jansen, Vladimir Kellö, Anja V. Mudring, Andrzej J. Sadlej, Trond Saue, Tilo Söhnel, Friedrich E. Wagner
J. Chem. Phys. 122 (2005), 124317
Filipp Furche, Reinhart Ahlrichs, Patrick Weis, Christoph Jacob, Stefan Gilb, Thomas Bierweiler, Manfred M. Kappes
J. Chem. Phys. 117 (2002), 6982–6990
| Kevin Focke, Christoph R. Jacob | Density-Based Many-Body Expansion | Workshop on Theoretical Chemistry (WTC) 2025 | Bad Hofgastein (Austria) | February 2025 |
| Maria Chekmeneva, Christoph R. Jacob | Uncertainty Quantification for Thermodynamic Properties and Frequencies for Molecules with Torsional Modes | Workshop on Theoretical Chemistry (WTC) 2025 | Bad Hofgastein (Austria) | February 2025 |
| Anna Maria van Bodegraven, Mario Wolter, Christoph R. Jacob | Phase-Cycling Two-Dimensional Infrared Spectra from Anharmonic Calculations | Winter School in Theoretical Chemistry 2024 | Helsinki (Finland) | December 2024 |
| Mario Wolter, Christoph R. Jacob | Research Data Management in Theoretical Chemistry | Winter School in Theoretical Chemistry 2024 | Helsinki (Finland) | December 2024 |
| Anna Maria van Bodegraven, Mario Wolter, Christoph R. Jacob | Phase-Cycling Two-Dimensional Infrared Spectra from Anharmonic Calculations | Southern Lower Saxony Theoretical Chemistry Meeting 2024 | Göttingen (Germany) | November 2024 |
| Kevin Focke, Christoph R. Jacob | Density-Based Many-Body Expansion as a Case Study on Interoperability | Southern Lower Saxony Theoretical Chemistry Meeting 2024 | Göttingen (Germany) | November 2024 |
| Maria Chekmeneva, Christoph R. Jacob | Uncertainty Quantification for Thermodynamic Properties and Frequencies for Molecules with Torsional Modes | Southern Lower Saxony Theoretical Chemistry Meeting 2024 | Göttingen (Germany) | November 2024 |
| Mario Wolter, Christoph R. Jacob | Research Data Management in Theoretical Chemistry | Southern Lower Saxony Theoretical Chemistry Meeting 2024 | Göttingen (Germany) | November 2024 |
| Sangwar Wadtey Oung, Felix Kaspar, Mario Wolter, Anett Schallmey, Christoph R. Jacob | Computational Study on the Biocatalytic Ether Lipid Synthesis by an Achaeal Glycerolprenylase | Southern Lower Saxony Theoretical Chemistry Meeting 2024 | Göttingen (Germany) | November 2024 |
| Kevin Focke, Christoph R. Jacob | Density-Based Many-Body Expansion as a Case Study on Interoperability | 11th Congress of International Society of Theoretical Chemical Physics (ISTCP-2024) | Qingdao (China) | October 2024 |
| Maria Chekmeneva, Christoph R. Jacob | Uncertainty Quantification for Thermodynamic Properties and Frequencies for Molecules with Torsional Modes | European Summerschool in Quantum Chemistry 2024 | Torre Normanna (Italy) | September 2024 |
| Anna Maria van Bodegraven, Mario Wolter, Christoph R. Jacob | Phase-Cycling Two-Dimensional Infrared Spectra from Anharmonic Calculations | Symposium on Theoretical Chemistry STC 2024 | Braunschweig (Germany) | September 2024 |
| Erik Tsvetaev, Christoph R. Jacob | Spectral and Structural Sensitivity of the mCherry Chromophore | Symposium on Theoretical Chemistry STC 2024 | Braunschweig (Germany) | September 2024 |
| Kevin Focke, Christoph R. Jacob | Density-Based Many-Body Expansion as a Case Study on Interoperability | Symposium on Theoretical Chemistry STC 2024 | Braunschweig (Germany) | September 2024 |
| Maria Chekmeneva, Christoph R. Jacob | Uncertainty Quantification for Thermodynamic Properties and Frequencies for Molecules with Torsional Modes | Symposium on Theoretical Chemistry STC 2024 | Braunschweig (Germany) | September 2024 |
| Mario Wolter, Christoph R. Jacob | Research Data Management in Theoretical Chemistry | Symposium on Theoretical Chemistry STC 2024 | Braunschweig (Germany) | September 2024 |
| Sangwar Wadtey Oung, Felix Kaspar, Mario Wolter, Anett Schallmey, Christoph R. Jacob | Computational Study on the Biocatalytic Ether Lipid Synthesis by an Achaeal Glycerolprenylase | Symposium on Theoretical Chemistry STC 2024 | Braunschweig (Germany) | September 2024 |
| Adrian Hoeske, Christoph R. Jacob | Computational Resonant Inelastic X-Ray Scattering in Condensed Matter | Southern Lower Saxony Theoretical Chemistry Meeting 2023 | Braunschweig (Germany) | November 2023 |
| Anna Maria van Bodegraven, Julia Brüggemann, Maria Chekmeneva, Mario Wolter, Christoph R. Jacob | 2D-IR for Proteins from MD Simulation and Quantum-Chemical Calculations | Southern Lower Saxony Theoretical Chemistry Meeting 2023 | Braunschweig (Germany) | November 2023 |
| Erik Tsvetaev, Christoph R. Jacob | Monte Carlo Sampling of Structural Ensembles with Similar Spectra | Southern Lower Saxony Theoretical Chemistry Meeting 2023 | Braunschweig (Germany) | November 2023 |
| Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob | Subsystem Quantum Chemistry and Fragmentation Schemes | Southern Lower Saxony Theoretical Chemistry Meeting 2023 | Braunschweig (Germany) | November 2023 |
| Kevin Focke, Christoph R. Jacob | Coupled-Cluster Density-Based Many-Body Expansion | Southern Lower Saxony Theoretical Chemistry Meeting 2023 | Braunschweig (Germany) | November 2023 |
| Maria Chekmeneva, Christoph R. Jacob | Uncertainty Quantification for Thermodynamic Properties and Frequencies for Molecules with Torsional Modes | Southern Lower Saxony Theoretical Chemistry Meeting 2023 | Braunschweig (Germany) | November 2023 |
| Mario Wolter, Christoph R. Jacob | Research Data Management in Theoretical Chemistry | Southern Lower Saxony Theoretical Chemistry Meeting 2023 | Braunschweig (Germany) | November 2023 |
| Sangwar Wadtey Oung, Christoph R. Jacob | A Data Set for Machine Learning in Theoretical Vibrational Spectroscopy | Southern Lower Saxony Theoretical Chemistry Meeting 2023 | Braunschweig (Germany) | November 2023 |
| Toni M. Maier | Taming the Complexity of Locally Range-Separated Local Hybrid Functionals | Southern Lower Saxony Theoretical Chemistry Meeting 2023 | Braunschweig (Germany) | November 2023 |
| Erik Tsvetaev, Christoph R. Jacob | Monte Carlo Sampling of Structural Ensembles with Similar Spectra | Symposium on Theoretical Chemistry STC 2023 | Zürich (Switzerland) | September 2023 |
| Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob | Subsystem Quantum Chemistry and Fragmentation Schemes | Symposium on Theoretical Chemistry STC 2023 | Zürich (Switzerland) | September 2023 |
| Kevin Focke, Christoph R. Jacob | Coupled-Cluster Density-Based Many-Body Expansion | Symposium on Theoretical Chemistry STC 2023 | Zürich (Switzerland) | September 2023 |
| Mario Wolter, Christoph R. Jacob | Research Data Management in Theoretical Chemistry | Symposium on Theoretical Chemistry STC 2023 | Zürich (Switzerland) | September 2023 |
| Sangwar Wadtey Oung, Christoph R. Jacob | A Data Set for Machine Learning in Theoretical Vibrational Spectroscopy | Symposium on Theoretical Chemistry STC 2023 | Zürich (Switzerland) | September 2023 |
| Toni M. Maier | Taming the Complexity of Locally Range-Separated Local Hybrid Functionals | Symposium on Theoretical Chemistry STC 2023 | Zürich (Switzerland) | September 2023 |
| Anna Maria van Bodegraven, Julia Brüggemann, Maria Chekmeneva, Mario Wolter, Christoph R. Jacob | 2D-IR for Proteins from MD Simulation and Quantum-Chemical Calculations | 10. Braunschweiger JungChemiker Tagung 2023 | Braunschweig (Germany) | April 2023 |
| Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob | A Simple and Consistent Quantum-Chemical Fragmentation Scheme for Proteins that Includes Two-Body Contributions | 10. Braunschweiger JungChemiker Tagung 2023 | Braunschweig (Germany) | April 2023 |
| Julia Brüggemann, Anna Maria van Bodegraven, Maria Chekmeneva, Christoph R. Jacob | Theoretical Two-Dimensional Infrared Spectroscopy | 10. Braunschweiger JungChemiker Tagung 2023 | Braunschweig (Germany) | April 2023 |
| Mario Wolter, Christoph R. Jacob, Suresoft Project Team | SURESOFT – Sustainable Research Software Development and Deployment | 10. Braunschweiger JungChemiker Tagung 2023 | Braunschweig (Germany) | April 2023 |
| Sangwar Wadtey Oung, Christoph R. Jacob | Evaluation of Theoretical IR Spectra | 10. Braunschweiger JungChemiker Tagung 2023 | Braunschweig (Germany) | April 2023 |
| Toni M. Maier | Locally Range-Separated Local Hybrid Functionals – The Next Level on the Hybrid Functional Ladder | 10. Braunschweiger JungChemiker Tagung 2023 | Braunschweig (Germany) | April 2023 |
| Adrian Hoeske, Christoph R. Jacob | Computational Resonant Inelastic X-Ray Scattering in Condensed Matter | Symposium on Theoretical Chemistry STC 2022 | Heidelberg (Germany) | September 2022 |
| Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob | A Simple and Consistent Quantum-Chemical Fragmentation Scheme for Proteins that Includes Two-Body Contributions | Symposium on Theoretical Chemistry STC 2022 | Heidelberg (Germany) | September 2022 |
| Julia Brüggemann, Christoph R. Jacob | Quantum-Chemical Calculation of Two-Dimensional Infrared Spectra | Symposium on Theoretical Chemistry STC 2022 | Heidelberg (Germany) | September 2022 |
| Mario Wolter, Christoph R. Jacob, Suresoft Project Team | SURESOFT – Sustainable Research Software Development and Deployment | Symposium on Theoretical Chemistry STC 2022 | Heidelberg (Germany) | September 2022 |
| Toni M. Maier | Locally Range-Separated Local Hybrid Functionals – The Next Level on the Hybrid Functional Ladder | Symposium on Theoretical Chemistry STC 2022 | Heidelberg (Germany) | September 2022 |
| Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob | Molecular Fractionation with Conjugate Caps Paired with the Second Order Many Body Expansion - MFCC-MBE(2) | Drug Discovery and Cheminformatics for New Anti-Infectives (iCA) Workshop | Braunschweig (Germany) | June 2022 |
| Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob | Quantum-Chemical Embedding Methods for Modeling Protein-Drug Interactions | Drug Discovery and Cheminformatics for New Anti-Infectives (iCA) Workshop | Braunschweig (Germany) | October 2021 |
| 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 |
| Frozen-Density Embedding and Subsystem DFT (3 Lectures) | Winter School in Theoretical Chemistry | Helsinki (Finland) | December 2024 |
| Combining the Many-Body Expansion and Subsystem-DFT | 11th Congress of International Society of Theoretical Chemical Physics (ISTCP-2024) | Qingdao (China) | October 2024 |
| Combining the Many-Body Expansion and Subsystem-DFT | Seminar für Theoretische Chemie, ETH Zürich | Zürich (Switzerland) | July 2024 |
| Uncertainty Quantification in Theoretical Spectroscopy | Southern Lower Saxony Theoretical Chemistry Meeting | Braunschweig (Germany) | November 2023 |
| Anharmonic theoretical vibrational spectroscopy with localized modes | Mini-Symposium ‘Current developments in vibrational structure theory' | Hannover (Germany) | June 2023 |
| Massively-parallel quantum chemistry with the (density-based) many-body expansion | Symposium of the Atomistic Simulation Center (ASC) | Paderborn/Berlin/Erlangen (Germany) | November 2022 (Online Talk) |
| Quantifizierung von Unsicherheiten in der theoretischen Spektroskopie | Sommer-Symposium des “Förderverein Chemie-Olympiade e.V. (FChO)" | June 2022 (Online Talk) | |
| Sensitivity analysis for assessing and controlling errors in theoretical spectroscopy and computational biochemistry | CECAM-Workshop ‘Error control in first-principles modelling’ | Lausanne (Switzerland) | June 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) | March 2022 (Online Talk) |
| Combining Subsystem DFT with the Many-Body Expansion | Center for Multiscale Theory and Computation (CMTC) | Münster (Germany) | May 2021 (Online Talk) |
| Uncertainty Quantification in Theoretical Spectroscopy | Seminar on Modern Methods in Quantum Chemistry | Mariapfarr (Austria) | March 2021 (Online Talk) |
| Spin-state Dependence of Exchange-Correlation Holes | Faraday Discussion on ‘New horizons in density functional theory’ | Cambridge (UK) | September 2019 (Online Talk) |
| Towards Uncertainty Quantification in Theoretical Spectroscopy | Molecular Quantum Mechanics 2019 | Heidelberg (Germany) | July 2019 |
| Quantenchemie für komplexe Moleküle und Materialien: Von theoretischer Spektroskopie zu maßgeschneiderten Eigenschaften | Universität Leipzig | Leipzig (Germany) | June 2019 |
| Uncertainty Quantification in Theoretical Spectroscopy | Center for Multiscale Theory and Computation (CMTC) | Münster (Germany) | May 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 (Germany) | January 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 (India) | October 2018 |
| Efficient Calculation of Anharmonic Vibrational Spectra with Localized Modes | Conference on ‘Anharmonicity in Medium-Sized Molecules and Clusters’ (AMOC 2018) | Budapest (Hungary) | 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 |
Research Groups
Bauerecker Group
Hohm Group
Jacob Group
Maul Group
Proppe Group
Tschierlei Group
Walla Group
Associated Groups
Muñoz Group (GRS)
Emeriti
Becker Group
Gericke Group
Personnel
Institute Director
Executive Board
Staff
Facilities
Workshop
School lab (G)
Agnes Pockels lab
Documents
Institute Rules (G)
Operation Manuals
Laser safety
Emergency numbers
Campus Map (G)
Events Calendar (G)
TU Public Announcements
Whistle Blowing (G)
Ticket GITZ (G)
Ticket Facilities Management (G)
Energy Web Portal (G)
(G) German only