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Reviewed Publications:

[69]
Tunneling Rate Constants for H2CO+H on Amorphous Solid Water Surfaces” Lei Song, Johannes Kästner, Astrophys. J. 850, 118 (2017)
[68]
C(sp3)−H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?” Johannes E. M. N. Klein, Gerald Knizia, Laura Nunes dos Santos Comprido, Johannes Kästner, A. Stephen K. Hashmi, Chem. Eur. J. 23, 1609716103 (2017)
[67]
High Oxidation State Molybdenum N-Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies and Reactivity” M. Koy, J. Meisner, K. Wurst, W. Frey, J. Kästner, M. R. Buchmeiser, Chem. Eur. J. 23, 1548415490 (2017)
[66]
Instanton rate constant calculations close to and above the crossover temperature” Sean McConnell, J. Comput. Chem. 38, 2570–2580 (2017)
[65]
Atom Tunneling in the Water Formation Reaction H2 + OH → H2O + H on an Ice Surface” Jan Meisner, Thanja Lamberts,ACS Earth Space Chem. 1, 399–410 (2017)
[64]
Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction” Thanja Lamberts, Astrophys. J. 846, 43 (2017)
[63]
Comparison of Classical Reaction Paths and Tunneling Paths studied with the Semiclassical Instanton Theory” Jan Meisner, Phys. Chem. Chem. Phys. 19, 23085–23094 (2017)
[62]
On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways” Laura Nunes dos Santos Comprido, Johannes E. M. N. Klein, Gerald Knizia, Johannes Kästner, A. Stephen K. Hashmi, Chem. Eur. J. 23, 1521–3765 (2017)
[61]
[60] Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics SimulationsSonia Álvarez-Barcia and Johannes KästnerJ. Phys. Chem. B, 121, 5347–5354 (2017)
[59] Hydrogenation and Deuteration of C2H2 and C2H4 on Cold Grains: A Clue to the Formation Mechanism of C2H6 with Astronomical InterestHitomi Kobayashi, Hiroshi Hidaka, Thanja Lamberts, Tetsuya Hama, Hideyo Kawakita, Johannes Kästner, and Naoki Watanabe, Astrophys. J. 837, 155 (2017)
[58] An Aluminum Fluoride Complex with an Appended Ammonium Salt as an Exceptionally Active Cooperative Catalyst for the Asymmetric Carboxycyanation of Aldehydes” Daniel Brodbeck, Florian Broghammer, Jan Meisner, Julian Klepp, Delphine Garnier, Wolfgang Frey, Johannes Kästner, René Peters, Angew. Chem. Int. Ed. 56, 4056–4060 (2017)
German version: “Ein Aluminium-Fluorid-Komplex mit gekoppelter Ammonium-Einheit als außergewöhnlich aktiver kooperativer Katalysator in der asymmetrischen Carboxycyanierung von Aldehyden Angew. Chem. 129, 4115–4119 (2017)
[57] Rate constants from instanton theory via a microcanonical approach Sean R. McConnell, Andreas Löhle, and Johannes Kästner, J. Chem. Phys. 146, 074105 (2017)
(pdf)
[56] Importance of tunneling in H-abstraction reactions by OH radicals. The case of CH4 + OH studied through isotope-substituted analogs” Thanja Lamberts, Gleb Fedoseev, Johannes Kästner, Sergio Ioppolo, Harold Linnartz, Astron. Astrophys. 599, A132 (2017)
Arxiv: https://arxiv.org/abs/1612.07027
[55] Asymmetric Ketone Reduction by Imine Reductase” Maike Lenz, Jan Meisner, Leann Quertinmont, Stefan Lutz, Johannes Kästner and Bettina Nestl, ChemBioChem 18, 253256  (2017)
[54] Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH” Thanja Lamberts, Pradipta Kumar Samanta, Andreas Köhn, and Johannes Kästner,
Phys. Chem. Chem. Phys. 18, 3302133030 (2016)
Arxiv: https://arxiv.org/abs/1611.09188
[53] Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations” Lei Song and Johannes Kästner, Phys. Chem. Chem. Phys. 18, 29278–29285 (2016)
Arxiv: https://arxiv.org/abs/1610.01007
[52] Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance” Sonia Álvarez-Barcia, Marie-Sophie Russ, Jan Meisner and Johannes Kästner, Faraday Discuss. 195, 6980 (2016)
[51] Reaction rates and kinetic isotope effects of H + OH → HO + H” Jan Meisner and Johannes Kästner, J. Chem. Phys. 144, 174303 (2016)
ArXiv: http://arxiv.org/abs/1605.08776
Erratum: J. Chem. Phys. 147, 049903 (2017)
[50] Atom Tunneling in Chemistry” Jan Meisner and Johannes Kästner, Angew. Chem. Int. Ed. 55, 5400–5413 (2016)
German version “Der Tunneleffekt von Atomen in der ChemieAngew. Chem. 128, 5488–5502 (2016)
[49] Theoretical exploration of Seleno and Tellurophenols as a promising alternative to sulfur ligands in the anchoring to gold (111) materials” Sebastián Miranda-Rojas, Richard Salazar-Molina, Johannes Kästner, Ramiro Arratia-Péerez, and Fernando Mendizábal, RSC Advances 6, 44584468 (2016)
[48] Gold(I) vinylidene complexes as reactive intermediates and their tendency to pi-backbond” Laura Nunes dos Santos Comprido, Johannes E. M. N. Klein, Gerald Knizia, Johannes Kästner, and A. Stephen K. Hashmi, Chem. Eur. J. 22, 2892–2895 (2016)
[47] Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations” Subhendu Roy and Johannes Kästner Angew. Chem. Int. Ed.  55, 1168 (2016) German version "QM/MM-Simulationen ergeben synergetische Substrat- und Sauerstoffaktivierung in Salicylat-Dioxygenase", Angew. Chem. 128, 1182 (2016)
[46] An Anionic Molybdenum Amidato Bisalkyl Alkylidyne Complex” Suman Sen, Wolfgang Frey, Jan Meisner, Johannes Kästner, Micheal R. Buchmeiser, J. Organomet. Chem. 799, 223 (2015)
[45] The Stabilizing Effects in Gold Carbene Complexes” Laura Nunes dos Santos Comprido, Johannes E. M. N. Klein, Gerald Knizia, Johannes Kästner, and A. Stephen K. Hashmi, Angew. Chem. Int. Ed. 54, 10336 (2015)
German version: “Zu den stabilisierenden Effekten in Carbengoldcomplexen”, Angew. Chem. 127, 10477 (2015)
[44] Influence of the Environment on the Oxidative Deamination of p-Substituted Benzylamines in Monoamine Oxidase” Roland K Zenn, Enrique Abad, and Johannes Kästner, J. Phys. Chem. B 1193678–3686 (2015)
[43] N2 binding to the FeMo-cofactor of nitrogenase” Philipp Hallmen and Johannes Kästner, Z. Anorg. Allg. Chem. 641, 118 (2015)
[42] Averaging techniques for reaction barriers in QM/MM simulations” April M. Cooper, Johannes Kästner, ChemPhysChem 153264–3269 (2014)
[41] Fe or Fe-NO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)3(NO)]-Catalyzed Cloke–Wilson Rearrangement” Johannes E. M. N. Klein, Gerald Knizia, Burkhard Miehlich, Johannes Kästner and Bernd Plietker, Chem. Eur. J. 20, 7254 (2014)
[40] Reaction Mechanism of the Bicopper Enzyme Peptidylglycine-alpha-Hydroxylating Monooxygenase” Enrique Abad, Judith B. Rommel, and Johannes Kästner J. Biol. Chem. 289, 13726 (2014)
[39] Nudged-elastic band used to find reaction coordinates based on the free energy” Matthias U. Bohner, Johannes Zeman, Jens Smiatek, Axel Arnold and Johannes Kästner J. Chem. Phys. 140, 074109 (2014)
[38] Tunneling Above the Crossover Temperature” Sonia Álvarez-Barcia, Jesús R. Flores, and Johannes Kästner J. Phys. Chem. A 118, 78 (2014)
[37] ChemShell—a modular software package for QM/MM simulations” Sebastian Metz, Johannes Kästner, Alexey A. Sokol, Thomas W. Keal, Paul Sherwood WIREs Comput. Mol. Sci. 4, 101 (2014) (open access)
[36] Theory and Simulation of Atom Tunneling in Chemical Reactions” Johannes Kästner WIREs Comput. Mol. Sci. 4, 158 (2014)
[35] Reaction Mechanism of Monoamine Oxidase from QM/MM Calculations” Enrique Abad, Roland K. Zenn, and Johannes Kästner J. Phys. Chem. B 117, 14238 (2013)
[34] A Quadratically-Converging Nudged Elastic Band Optimizer” Matthias U. Bohner, Jan Meisner, and Johannes Kästner J. Chem. Theory Comput. 9, 3498 (2013)
[33] Carbonylation of alkyl halides with [Fe(CO)3(NO)]: in silico identification of a common intermediate” Johannes E. M. N. Klein, Burkhard Miehlich, Johannes Kästner and Bernd Plietker Dalton Trans. 42, 7519 (2013)
[32] The Path Length Determines the Tunneling Decay of Substituted Carbenes” Johannes Kästner Chem. Eur. J. 19, 8207 (2013)
[31] A new Tabu-Search based algorithm for solvation of proteins” Christoph Grebner, Johannes Kästner, Walter Thiel, and Bernd Engels J. Chem. Theory Comput. 9, 814 (2013)
[30] How maltose influences structural changes to bind to maltose binding protein: Results from umbrella sampling simulation” Nahren M. Mascarenhas and Johannes Kästner Proteins 81, 185 (2013)
[29] Role of Tunneling in the Enzyme Glutamate Mutase” Judith B. Rommel, Yu Liu, Hans-Joachim Werner, and Johannes Kästner J. Phys. Chem. B 116, 13682 (2012)
[28] An algorithm to find minimum free-energy paths using umbrella integration” Matthias U. Bohner and Johannes Kästner J. Chem. Phys. 137, 034105 (2012)
[27] Umbrella integration with higher-order correction terms” Johannes Kästner J. Chem. Phys. 136, 234102 (2012)
[26] Are Different Stoichiometries Feasible for Complexes Between Lymphotoxin-Alpha and Tumor Necrosis Factor Receptor 1?” Nahren M. Mascarenhas and Johannes Kästner BMC Struct. Biol. 12, 8 (2012)
[25] Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling” T. P. M. (Fedor) Goumans and Johannes Kästner J. Phys. Chem. A 115, 10767 (2011)
[24] Kinetic Isotope Effects Calculated with the Instanton Method” Jan Meisner, Judith B. Rommel and Johannes Kästner J. Comput. Chem. 32, 3456 (2011)
[23] The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations” Judith B. Rommel and Johannes Kästner J. Am. Chem. Soc. 133, 10195 (2011)
[22] Adaptive Integration Grids in Instanton Theory Improve the Numerical Accuracy at Low Temperature” Judith B. Rommel, Johannes Kästner J. Chem. Phys. 134, 184107 (2011)
[21] Human Epidermal Growth Factor Receptor (EGFR) Aligned on the Plasma Membrane Adopts Key Features of Drosophila EGFR Asymmetry” Christopher J. Tynan, Selene K. Roberts, Daniel J. Rolfe, David T. Clarke, Hannes H. Loeffler, Johannes Kästner, Martyn D. Winn, Peter J. Parker, and Marisa Martin-Fernandez Mol. Cell. Biol. 31, 2241 (2011)
Cover page
[20] Locating Instantons in Many Degrees of Freedom” Judith B. Rommel, T. P. M. (Fedor) Goumans, Johannes Kästner, J. Chem. Theory Comput. 7, 690 (2011)
[19] Umbrella Sampling” Johannes Kästner, WIREs Comput. Mol. Sci. 1, 932 (2011)
[18] Hydrogen Atom Tunneling Could Contribute to H2 Formation in Space” T. P. M. Goumans, Johannes Kästner, Angew. Chem. Int. Ed. 49, 7350 (2010)
German version: “Tunneln von Wasserstoffatomen kann zur Bildung von H2 im Weltraum beitragenAngew. Chem. 122, 7508 (2010)
cover page (German)
[17] The ribosome catalyses peptide bond formation by providing high ionic strength” Johannes Kästner, Paul Sherwood Mol. Phys. 108, 293 (2010)
[16] DL-FIND: an Open-Source Geometry Optimizer for Atomistic Simulations” Johannes Kästner, Joanne M. Carr, Thomas W. Keal, Walter Thiel, Adrian Wander, Paul Sherwood J. Phys. Chem. A 113, 11856 (2009)
[15] Umbrella integration in two or more reaction coordinates” Johannes Kästner J. Chem. Phys. 131, 034109 (2009)
[14] Finite-temperature effects in enzymatic reactions – Insights from QM/MM free-energy simulations” Hans Martin Senn, Johannes Kästner, Jürgen Breidung, Walter Thiel Can. J. Chem. 87, 1322 (2009)
[13] Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics” Johannes Kästner, Hannes H. Loeffler, Selene K. Roberts, Marisa L. Martin-Fernandez, and Martyn D. Winn J. Struct. Biol. 167, 117 (2009)
[12] An embedded cluster study of the formation of water on interstellar dust grains” T. P. M. Goumans, C. Richard A. Catlow, Wendy A. Brown, Johannes Kästner, and Paul Sherwood, Phys. Chem. Chem. Phys. 11, 5431 (2009)
[11] Superlinearly converging dimer method for transition state search” Johannes Kästner, Paul Sherwood, J. Chem. Phys. 128, 014106 (2008)
[10] Exploiting QM/MM Capabilities in Geometry Optimization: a Microiterative Approach Using Electrostatic Embedding” Johannes Kästner, Stephan Thiel, Hans Martin Senn, Paul Sherwood, Walter Thiel, J. Chem. Theory Comput. 3, 1064 (2007)
[9] Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory” Johannes Kästner, Peter E. Blöchl, J. Am. Chem. Soc. 129, 2998 (2007)
[8] Analysis of the statistical error in umbrella sampling simulations by umbrella integration” Johannes Kästner, Walter Thiel, J. Chem. Phys. 124, 234106 (2006)
[7] QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction” Johannes Kästner, Hans Martin Senn, Stephan Thiel, Nikolaj Otte, and Walter Thiel, J. Chem. Theory Comput. 2, 452 (2006)
[6] Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: Umbrella Integration” Johannes Kästner, Walter Thiel, J. Chem. Phys. 123, 144104 (2005)
[5] Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase” Johannes Kästner, Sascha Hemmen, and Peter E. Blöchl, J. Chem. Phys. 123, 074306 (2005). This paper in arXiv.org.
[4] Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory” Johannes Kästner and Peter E. Blöchl, Inorg. Chem. 44, 4568 (2005)
[3] Towards an Understanding of the Workings of Nitrogenase from DFT Calculations” Johannes Kästner and Peter E. Blöchl, ChemPhysChem 6, 1724 (2005)
[2] Nitrogen Binding to the FeMo-Cofactor of Nitrogenase” Johannes Schimpl, Helena M. Petrilli, and Peter E. Blöchl, J. Am. Chem. Soc. 125, 15772 (2003)
[1] Projector augmented wave method: ab initio molecular dynamics with full wave functions” Peter E. Blöchl, Clemens J. Först, Johannes Schimpl, Bull. Mater. Sci. 26, 33 (2003)

 

Non-Reviewed Publications and Theses:

[18]
Quantum Chemical Simulations for Astrochemistry” Jan Meisner in “Proceedings of the 3rd bwHPC-Symposium” Sabine Richling, Martin Baumann, Vincent Heuveline (Eds.) (2017)
[17] Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular Simulations” Jens Smiatek, Niels Hansen and Johannes Kästner in “Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis” Inaki Tunon, Vicent Moliner (Eds.) (2016)
[16] Press release “Prof. Johannes Kästner erhält ERC Consolidator Grant des Europäischen Forschungsrats - Zwei Millionen Euro für Untersuchung des quantenmechanischen Tunneleffekts” Hochschulkommunikation, University of Stuttgart (2015)
[15] Der Tunneleffekt in der Chemie” Johannes Kästner, Themenheft Forschung der Universität Stuttgart, 10 (2014)
[14] A Tale of 7 Elements” by Eric Scerri, book review by Andrea Kästner, Johannes Kästner, Angew. Chem., Int. Ed. 53, 2538 (2014); German version: Angew. Chem. 126, 2572 (2014)
[13] Der Tunneleffekt in chemischen Reaktionen” Johannes Kästner Bunsenmagazin p. 15 1/2014.
[12] Tunneleffekt und Katalyse” Radio interview in Deuschlandfunk of Johannes Kästner by Hellmuth Nordwig 2013.
[11] Durch Abkürzung schneller zum Ziel: Simulation des Tunneleffekts für große Moleküle” Johannes Kästner. Mediendienst Forschung, University of Stuttgart, 2011. (pdf)
[10] “QM/MM: Die Kombination aus Quantenmechanik und empirischen Kraftfeldern” Johannes Kästner. Trendbericht in the Nachrichten aus der Chemie, 2011.
[9] Excited State and Parallel Geometry Optimisation with DL-FIND” Thomas W. Keal, Joanne M. Carr, Adrian Wander, Paul Sherwood, Johannes Kästner. Chapter in “Frontiers 2009” – CSE Department's annual report for 2009.
[8] Complex energy landscapes revealed: The phosphorylation reaction in protein kinase A” M. Montenegro, M. Garcia-Viloca, À. González-Lafont, J.M. Lluch, J. Kästner, J.M.H. Thomas, H.J.J. van Dam, and P. Sherwood. Chapter in “Frontiers 2008” – CSE Department's annual report for 2008.
[7] Larger and longer: atomistic and coarse-grained simulations of the Epidermal Growth Factor Receptor” Hannes H. Loeffler, Johannes Kästner and Martyn D. Winn. Chapter in “Frontiers 2008” – CSE Department's annual report for 2008.
[6] Finding Minima, Transition States, and Conical Intersections: the Development of a Geometry Optimiser for Atomistic Simulation Codes” Johannes Kästner and Paul Sherwood. Chapter in “Frontiers 2007” – CSE Department's annual report for 2007.
[5] CSED Software to Leap Ahead” Adrian Wander, Paul Sherwood, William Smith, Coralia Cartis, Johannes Kästner, et al. Chapter in “Frontiers 2007” – CSE Department's annual report for 2007.
[4] New Tools for the Accurate Study of Biomolecular Reactivity” Johannes Kästner, Paul Sherwood, Hans Martin Senn, Stephan Thiel, Nikolaj Otte, Walter Thiel. Chapter in “Frontiers 2006” – CSE Department's annual report for 2006.
[3] Book chapter “Electronic structure methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave method” Peter E. Blöchl, Johannes Kästner, Clemens J. Först, in “Handbook of Materials Modeling, Volume I (Methods and Models)” S. Yip Ed., Springer, ISBN: 1-4020-3287-0, May 2005.
[2] Ph.D. thesis “Biological Nitrogen Fixation – Simulation of the Reaction Mechanism of Nitrogenase from First Principles” Johannes Kästner, Clausthal University of Technology (2004) pdf (6.7MB).
[1] Master thesis (diploma thesis) “Linkage Isomers of Transition Metal Nitrosyl Complexes studied by ab-initio Molecular Dynamics” Johannes Schimpl, Vienna University of Technology (2001).

Talks, Conference Contributions and Participations:

 

Presentations were given by J. Kästner unless notes otherwise

Invited Talks and Seminars

  1. WATOC 2017, Munich, Germany. TBA, August 27–September 1, 2017
  2. Golden Symposium of the Lise Meitner Center, The Hebrew University, Jerusalem, Israel. Atom Tunneling as a General Phenomenon in Chemistry: from the Interstellar Medium to Enzymes, February 12, 2017
  3. Universiteit Leiden, FRESH Lecture, Niederlande. Synergistic 'Substrate Activation' and 'Oxygen Activation' in Salicylate Dioxygenase from QM/MM Simulations, January 12, 2017
  4. Universität Stuttgart, Fachbereich Mathematik: Instanton Theory to Describe Atom Tunneling in Chemical Reactions, November 7, 2016
  5. ISM2016, Hokkaido University, Japan. Instanton Theory: Prediction of Rate Constants for Astrochemical Reactions, October 19–21, 2016
  6. Hokkaido University, Institute of Low Temperature Science, Sappro, Japan: Instanton Theory and the Role of Atom-Tunneling in Astrochemical Reactions, October 17, 2016
  7. University of Tsukuba, Tsukuba, Japan: Instanton Theory and the Role of Atom-Tunneling in Astrochemical Reactions, October 14, 2016
  8. European Crystallographic Meeting (ECM30), Basel, Switzerland. Synergistic Substrate Activation and Oxygen Activation in Salicylate Dioxygenase from QM/MM Simulations, August 28–September 1, 2016
  9. 2nd Conference on Multiscale Modelling of Condensed Phase and Biological Systems, Manchester, UK. Free-Energy Paths and Barriers Obtained from Umbrella Integration, April 13–15, 2016
  10. University of Cambridge, UK. Atom Tunnelling as a General Phenomenon in Chemistry: from the Interstellar Medium to Enzymes, January 15, 2016
  11. ICT-HPCC15, Qingdao, China. The Tunnel-Effect in Chemistry, September 26–29, 2015
  12. ESSIB2015, European Summer School on Industrial Biotechnology, Stuttgart, Quantum Chemistry and QM/MM in Biocatalysis, 31.August–4.September, 2015
  13. ISOTOPES 2015, Jerusalem, Israel, Atom Tunneling: from Astrochemistry to Enzymes, June 21–26, 2015
  14. XVIIth International Workshop on Quantum Atomic and Molecular Tunneling in Solids and other Phases, Beatenberg, Switzerland. Quantum Mechanical Tunneling of Atoms in Water, Biochemistry and Astrochemistry, May 31 – June 3, 2015
  15. Weizmann Institute, Rehovot, Israel, Minimum Free-Energy Paths Obtained from Umbrella Sampling, May 6, 2015
  16. Technion, Haifa, Israel, Atom Tunneling in Different Areas of Chemistry: from the Interstellar Medium to Enzymes, May 5, 2015
  17. Lise Meitner Symposium 2015, Tel-Aviv, Israel, Atom Tunneling: from Astrochemistry to Enzymes, May 3, 2015
  18. Computing free energy: from method development to applications across disciplines, Center for Multiscale Theory and Computation, University of Münster, Germany: Minimum Free-Energy Paths Obtained from Umbrella Sampling March 9–11, 2015
  19. WATOC 2014, World Association of Theoretical and Computational Chemists, Santiago de Chile, Chile: Quantum Mechanical Tunneling of Atoms in Astrochemical Reactions, October 5–10, 2014
  20. Modelling Molecules and Materials - M3, University of Strathclyde, Glasgow, UK: Quantum Mechanical Tunneling of Atoms in Astrochemical Reactions, August 20–22, 2014
  21. Telluride workshop on Searching for Reaction Coordinates and Order Parameters, Telluride, USA: Minimum Free-Energy Paths Obtained from Umbrella Sampling, July 7–11, 2014
  22. Technical University of Munich, SFB 863, Physik-Department T38, Munich, Germany: Biochemical Simulations using QM/MM Techniques, December 13, 2013
  23. FU Berlin, department of physics, Germany: Free-Energy Calculations of Biochemical Reaction Mechanisms: the Ribosome, November 28, 2013
  24. 3rd Transatlantic Frontiers of Chemistry Symposium 2013 Seeon, Germany: Atom Tunneling: from Astrochemistry to Enzymes, August 8–11, 2013
  25. Bielefeld University, Center for Interdisciplinary Research: Mathematics as a Tool in Theoretical Chemistry, July 4, 2013
  26. IRTG1422: Metal Sites in Biomolecules: Structures, Regulation and Mechanisms, Homberg, Germany: Atom Tunneling: from Astrochemistry to Enzymes, May 23–25, 2013
  27. Technische Universität Braunschweig, Department of Life Sciences, Multiskalensimulationen chemischer Reaktionsmechanismen, May 7, 2013
  28. University of Marburg, Chemistry Department, Multiskalensimulationen chemischer Reaktionsmechanismen, January 14, 2013
  29. Plenary speech at the Hellmann-Award ceremony at the 48th Symposium on Theoretical Chemistry, Karlsruhe, Germany: Multiskalensimulationen chemischer Reaktionsmechanismen, September 23–27, 2012
  30. University of Heidelberg, Physikalisches Institut, Judith Rommel: Improvements to the Instanton Method: Tunneling in the Enzyme Glutamate Mutase, July 9, 2012
  31. University of Erlangen-Nürnberg, Computer-Chemie-Centrum, Atom Tunneling: from Astrochemistry to Enzymes, April 23, 2012
  32. University of Bonn, Chemistry Department, Multiskalensimulationen chemischer Reaktionsmechanismen, April 10, 2012
  33. TU Clausthal, Faculty of Natural and Materials Science, Germany: Atom Tunneling: from Astrochemistry to Enzymes, March 8, 2012
  34. TU Munich, Institute of Theoretical Chemistry, Germany: Exploiting QM/MM Capabilities in Geometry Optimization, Tunneling and Free-Energy Sampling, December 13, 2011
  35. University of Würzburg, Department of Chemistry and Pharmarcy, Germany: Multiscale Simulations of Chemical Reaction Dynamics, October 5, 2011
  36. Theoretical Chemistry group, Leiden Institute of Chemistry, Universiteit Leiden, Netherlands: Exploiting QM/MM Capabilities in Geometry Optimization and Free-Energy Sampling, September 20, 2011
  37. WATOC 2011, World Association of Theoretical and Computational Chemists, Santiago de Compostela, Spain: Accurate Tunneling Rates in Large Systems: Implications for Biochemical Reactions, July 17–22, 2011
  38. University of Vienna, Faculty of Chemistry, Austria: Multiscale Simulations of Biochemical Reaction Mechanisms, April 4, 2011
  39. Max-Planck-Institute for Solid State Research, Stuttgart, Germany: Unraveling biological nitrogen fixation: Insights from first-principles calculations, December 2, 2010
  40. Institute of Physical and Theoretical Chemistry, University of Würzburg, Germany: Exploiting QM/MM Capabilities in Geometry Optimization and Free-Energy Sampling, July 22, 2010
  41. University of St Andrews, School of Chemistry, UK: Tunnelling of Hydrogen Atoms Described by QM/MM Simulations: Implications for Biochemical Reactions, June 7, 2010
  42. HLN colloquium, University of Bochum, Germany: Biochemical Simulations using QM/MM Techniques, May 17, 2010
  43. Institute for Theoretical Chemistry, University of Marburg, Germany: Unraveling biological nitrogen fixation: Insights from first-principles calculations, December 8, 2009
  44. Physical-chemical colloquium, University of Karlsruhe (TH), Germany: Biochemical Simulations using QM/MM Techniques, November 30, 2009
  45. Computational Molecular Biophysics Group, Heidelberg University, Germany: Orientation and oligomer topology of the ErbB1 receptor on the cell surface: a combined experimental / MD-simulation study, November 23, 2009
  46. TUD CSI Autumn School 2009 – “Molecular Simulations at Different Scales, Future and Perspectives on Modeling Interfaces”, TU Darmstadt, Germany: QM/MM - Introduction, and Applications of the QM/MM method, September 24 – 25, 2009
  47. The 238th ACS National Meeting, Washington, DC, USA: The workings of nitrogenase, August 16–20, 2009
  48. Third school of Quantum Chemistry ECQR2009, Rabat, Morocco: QM/MM methods in ChemShell, applied to biochemistry, June 3–6, 2009
  49. Theoretical Chemistry Colloquium, Center for Theoretical Chemistry, University of Bochum, Germany: Biochemical Simulations using QM/MM Techniques, May 20, 2009
  50. Graduate School (GRK 782) “Spectroscopy and Dynamics of Molecular Coils and Aggregates,” Göttingen, Germany: Orientation and oligomer topology of the ErbB1 receptor on the cell surface: a combined experimental / MD-simulation study, May 6, 2009
  51. 10th Teraflop Workshop, HLRS, Stuttgart, Germany: Biochemical Simulations using QM/MM Techniques, March 16–17, 2009
  52. Fritz-Haber-Institute, Berlin, Germany: QM/MM Calculations using ChemShell: Methodology and Applications, Dezember 10–12, 2008
  53. Collaborative Research Center on Selective Catalytic Oxidation of C–H Bonds with Molecular Oxygen, Stuttgart, Germany. Biochemical Simulations using QM/MM Techniques, November 19, 2008
  54. Gordon Research Conference on “Iron-Sulfur Enzymes,” Colby–Sawyer College, New London, NH, USA. Why is the FeMoco of nitrogenase so large? Insights from simulation, June 8–13, 2008
  55. 2nd CMM 'Users Meet Developers' Workshop on QM/MM Simulations, Philadelphia, PA, USA. ChemShell: a Modular QM/MM Simulation Package based on the Tcl Interpreter, August 24–26, 2007
  56. Invited talk at the Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany: Finding Minima and Transition States in Biological Systems using ChemShell, August 8, 2007
  57. Invited talk at Accelrys Software Inc., Cambridge, UK: QM/MM simulations of enzymatic reactions using ChemShell, June 28, 2007
  58. Computational Chemistry Codes Workshop, Daresbury Laboratory. Lecture: Dynamics and geometry optimization with ChemShell, April 11–13, 2007
  59. Workshop Methods of Molecular Simulation 2006, Interdisciplinary Center for Scientific Computing (IWR) Heidelberg, Germany. Invited talk: Umbrella integration: a novel analysis method for umbrella sampling simulations, September 20–22, 2006
  60. CECAM workshop State of the art, developments and perspectives of electronic structure calculations in the frame of the Projector Augmented-Wave (PAW) method., Lyon, France. Invited talk: Using PAW to break barriers: biological nitrogen fixation, June 13, 2006
  61. Scienomics seminar, Scienomics Inc., Paris. Invited talk: ChemShell – A general purpose QM/MM simulation tool, June 7, 2006
  62. Invited talk at the University of Düsseldorf, Germany. In a Collaborative Research Center on Molecular Response to Electronic Excitation. Free Energies of Activation in Enzymatic Reactions, February 9, 2006
  63. Invited talk at Clausthal University of Technology, Germany. QM/MM free-energy simulations of enzymatic reactions, January 11, 2006
  64. Invited talk at Daresbury Laboratory, Warrington, UK. In silico biochemistry: from free-energy sampling to enzymatic mechanisms, September 29, 2005
  65. Invited talk at the Institute of Inorganic Chemistry, University of Würzburg, Germany. Unraveling biological nitrogen fixation: Insights from first–principles calculations, December 20, 2004
  66. Invited talk at the Max-Planck-Institut für biophysikalische Chemie, Göttingen, Germany. Unraveling biological nitrogen fixation: Insights from first–principles calculations, September 10, 2004
  67. Invited talk at the Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany. Unraveling biological nitrogen fixation: Insights from first–principles calculations, September 8, 2004
  68. Gordon Research Conference on “Electron Distribution & Chemical Bonding,” Mount Holyoke College, South Hadley, MA, USA. Invited talk: Unraveling biological nitrogen fixation: Insights from first–principles calculations, July 4–9, 2004
  69. Gordon Research Conference on “Nitrogen Fixation,” Colby–Sawyer College, New London, NH, USA. Invited talk: Active role of the FeMoco cage: a comprehensive model of the mechanism from first–principles calculations, June 20–25, 2004
  70. Invited talk at the Institute for Physical and Theoretical Chemistry, Bonn University, Germany. Reaction mechanism of the enzyme nitrogenase, December 11, 2003

Conference Contributions (Talks) and Institute Seminars

  1. STC 2016, Bochum, Germany. Atom Tunneling in Astrochemistry: How the Tunnel Effect Influences the Abundance of Molecules in the Interstellar Medium, September 26–29, 2016
  2. Bunsentagung 2015, Bochum, Germany. Quantum mechanical tunneling of atoms in water, biochemistry and astrochemistry, May 14–16, 2015
  3. DPG Spring Meeting, section AMOP, Stuttgart, Germany. Judith Rommel: Improvements to the Instanton Method: Tunneling in Large Systems, March 12–16, 2012
  4. MolMod2011, Heidelberg, Germany. Accurate Tunneling Rates for Large Systems: Implications for Biochemical Reactions, October 9–11, 2011
  5. 46th Symposium on Theoretical Chemistry, Münster, Germany. Judith Rommel: Tunneling Rates in the Enzyme Glutamate Mutase: the Instanton Method Applied to Large Systems, additional Poster by Johannes Kästner: Accurate Tunneling Rates Using the Instanton Approach: Implications for H2-formation in Space, September 26–30, 2010
  6. Gordon Research Conference on “Computational Chemistry,” Les Diablerets, Switzerland. Accurate Tunneling Rates in Large Systems: Implications for Biochemical Reactions, additional Poster by Judith Rommel: Accurate tunneling rates in coenzyme B12-dependent glutamate mutase, August 29 – September 3, 2010
  7. Söllerhaus-Seminar 2010, Mittelberg, Austria. Judith Rommel: Radical reactions catalyzed by adenosylcobalamin-dependent glutamate mutase, January 27–30, 2010
  8. 45th Symposium on Theoretical Chemistry, Neuss, Germany. How to find transition states in many thousand degrees of freedom? The dimer method improved for QM/MM simulations of enzymes, September 8–12, 2009
  9. Symposium on calculations of tunneling rates in large systems, Reykjavik, Iceland. DL-FIND, ChemShell, and the interface to Pandora, April 19, 2009
  10. Biomolecular Simulation 2008: frontiers of biomolecular simulation, Bristol, UK. DL-FIND: the development of a geometry optimiser for atomistic simulations, January 7–9, 2008
  11. Theory group seminar Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany. From Umbrella Sampling to Thermodynamic Integration, January 25, 2006
  12. Psi–K 2005 conference, Schwäbisch Gmünd, Germany. Contributed talk: Biological nitrogen fixation: insights from first–principles calculations, September 17–21, 2005
  13. 41st Symposium for Theoretical Chemistry, Innsbruck, Austria. Contributed talk: Nitrogenase: DFT Calculations Provide Insight into Biological Nitrogen Fixation, Poster: Bridging the gap between thermodynamic integration and umbrella sampling, September 5–7, 2005
  14. Theory group seminar Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany. Free-energy sampling on the DFT level: Free-Energy Perturbation, May 4, 2005
  15. HLRN–Workshop “Quantum chemistry/Density functional theory,” Berlin, Germany. Talk: PAW Rechnungen auf dem HLRN System und PC Clustern, July 8, 2003
  16. 17. Workshop on Novel Materials and Superconductors, Planneralm, Austria. Contributed talk: Non-Collinear Magnetism of Iron Sulfur Proteins, February 24 – March 2, 2002

Popular Science

  1. Tag der Wissenschaft, Stuttgart, Germany: Computer als Mikroskop? Eine Livereportage aus dem Reagenzglas., June 20, 2015
  2. AK Astronomie, Stuttgart, Germany. Astrochemie – Moleküle zwischen Sternen, June 10, 2015
  3. Tunneleffekt und Katalyse” Radio interview in Deuschlandfunk of Johannes Kästner by Hellmuth Nordwig 2013.