D. Holzmüller, V. Zaverkin, J. Kästner, and I. Steinwart. Software, (2022)Related to: David, Holzmüller, Viktor Zaverkin, Johannes Kästner, and Ingo Steinwart. A Framework and Benchmark for Deep Batch Active Learning for Regression, 2022. arXiv: 2203.09410.
D. Holzmüller, V. Zaverkin, J. Kästner, and I. Steinwart. Software, (2022)Related to: David Holzmüller, Viktor Zaverkin, Johannes Kästner, and Ingo Steinwart. A Framework and Benchmark for Deep Batch Active Learning for Regression, 2022. arXiv: 2203.09410.
D. Holzmüller, V. Zaverkin, J. Kästner, and I. Steinwart. Software, (2023)Related to: David Holzmüller, Viktor Zaverkin, Johannes Kästner, and Ingo Steinwart. A Framework and Benchmark for Deep Batch Active Learning for Regression, 2023. arXiv: 2203.09410.
V. Zaverkin, D. Holzmüller, I. Steinwart, and J. Kästner. Software, (2021)Related to: V. Zaverkin, D. Holzmüller, I. Steinwart, and J. Kästner, “Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments,” J. Chem. Theory Comput. 17, 6658–6670 (2021). doi: 10.1021/acs.jctc.1c00527.
V. Zaverkin, D. Holzmüller, L. Bonfirraro, and J. Kästner. Dataset, (2023)Related to: Viktor Zaverkin, David Holzmüller, Luca Bonfirraro, Johannes Kästner. Transfer learning for chemically accurate interatomic neural network potentials, Phys. Chem. Chem. Phys., 2023, 25, 5383-5396. doi: 10.1039/D2CP05793J.
C. Dietrich, R. Schuldt, D. Born, H. Solodenko, G. Schmitz, and J. Kästner. Dataset, (2021)Related to: Carolin A. Dietrich, Robin Schuldt, Daniel Born, Helena Solodenko, Guido Schmitz, and Johannes Kästner "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" The Journal of Physical Chemistry A, 2020 124 (41), 8633-8642. doi: 10.1021/acs.jpca.0c06887.
K. Gugeler, and J. Kästner. Dataset, (2021)Related to: M. Kirchhof, K. Gugeler, F. R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D. P. Estes, T. Sottmann, M. R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 2020, 39, 3131-3145. doi: 10.1021/acs.organomet.0c00310.
R. Schuldt, J. Kästner, and S. Naumann. Dataset, (2021)Related to: Schuldt, R., Kästner, J., & Naumann, S. “Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design.” J. Org. Chem. 84, 2209-2218 (2019). doi: 10.1021/acs.joc.8b03202.
J. Kästner, and M. Kesharwani. Dataset, (2021)Related to: Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Mössbauer and Catalysis Approach. Mathis Benedikter, Janis Musso, Manoj K. Kesharwani, K. Leonard Sterz, Iris Elser, Felix Ziegler, Felix Fischer, Bernd Plietker, Wolfgang Frey, Johannes Kästner, Mario Winkler, Joris van Slageren, Michal Nowakowski, Matthias Bauer, and Michael R. Buchmeiser. ACS Catalysis 2020, 10, 24, 14810-14823. doi: 10.1021/acscatal.0c03978.
J. Kästner, M. Kesharwani, I. Elser, J. Musso, and M. Buchmeiser. Dataset, (2021)Related to: Kesharwani, M. K., Elser, I., Musso, J. V., Buchmeiser, M. R., & Kästner, J. “Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst.” Organometallics 39, 3146-3159 (2020). doi: 10.1021/acs.organomet.0c00311.
S. Emmerling, R. Schuldt, S. Bette, L. Yao, R. Dinnebier, J. Kästner, and B. Lotsch. Dataset, (2023)Related to: Sebastian T. Emmerling, Robin Schuldt, Sebastian Bette, Liang Yao, Robert E. Dinnebier, Johannes Kästner, and Bettina V. Lotsch. Interlayer Interactions as Design Tool for Large-Pore COFs. J. Am. Chem. Soc. 2021, 143 (38), 15711-15722. doi: 10.1021/jacs.1c06518.
P. Probst, J. Groos, D. Wang, K. Gugeler, A. Beck, J. Kästner, W. Frey, and M. Buchmeiser. Dataset, (2024)Related to: Patrick Probst, Jonas Groos, Dongren Wang, Alexander Beck, Katrin Gugeler, Johannes Kästner, Wolfgang Frey, and Michael R. Buchmeiser, Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes, Journal of the American Chemical Society 2024 146 (12), 8435-8446. doi: 10.1021/jacs.3c14457.
M. Kesharwani, I. Elser, J. Musso, M. Buchmeiser, and J. Kästner. Dataset, (2021)Related to: Kesharwani, M. K.; Elser, I.; Musso, J. V.; Buchmeiser, M. R.; Kästner, J., Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst. Organometallics 2020, 39 (17), 3146-3159. doi: 10.1021/acs.organomet.0c00311.
K. Gugeler, and J. Kästner. Dataset, (2022)Related to: Manuel Kirchhof, Karina Abitaev, Abdulwahab Abouhaileh, Katrin Gugeler, Wolfgang Frey, Anna Zens, Johannes Kästner, Thomas Sottmann, Sabine Laschat. Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions. Chem. Eur. J. 2021, 27, 16853-16870. doi: 10.1002/chem.202102752.
S. Klostermann, and J. Kästner. Dataset, (2023)Related to: Erik J. Wimmer, Sina V. Klostermann, Mark Ringenberg, Johannes Kästner, Deven P. Estes. Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2. European Journal of Inorganic Chemistry 2023, 26, e202200709. doi: 10.1002/ejic.202200709.
K. Gugeler, and J. Kästner. Dataset, (2023)Related to: Carolin Rieg, Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Lukas Stein, Klaus Dirnberger, Wolfgang Frey, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner, Sabine Ludwigs, Sabine Laschat and Michael Dyballa. Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules. Catal. Sci. Technol. 13, 410-425, 2023. doi: 10.1039/d2cy01578a.
S. Klostermann, and J. Kästner. Dataset, (2023)Related to: Marc Schnierle, Sina Klostermann, Elif Kaya, Zheng Li, Daniel Dittmann, Carolin Rieg, Deven P. Estes, Johannes Kästner, Mark R. Ringenberg, and Michael Dyballa. How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study. Inorg. Chem. 2023, 62, 19, 7283-7295. doi: 10.1021/acs.inorgchem.3c00351.
K. Gugeler, and J. Kästner. Dataset, (2023)Related to: Koushani Kundu, Janis V. Musso, Mathis J. Benedikter, Wolfgang Frey, Katrin Gugeler, Johannes Kästner and Michael R.Buchmeiser. Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis. Chem. Eur. J. 2023, e202301818. doi: 10.1002/chem.202301818.
L. Hückmann, and J. Kästner. Dataset, (2023)Related to: Lukas Hückmann, Dr. Sonia Álvarez-Barcia, Marina Fuhrer, Prof. Dr. Bernd Plietker, and Prof. Dr. Johannes Kästner. Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory. ChemCatChem2021,13,1383-1388. doi: 10.1002/cctc.202001588.
K. Gugeler, and J. Kästner. Dataset, (2023)Related to: Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Felix Richard Fischer, Derman Batman, Soeren M. Bauch, Sofia Kolin, Elliot Nicholas, Roland Schoch, Charlotte Vogler, Shravan R. Kousik, Anna Zens, Bernd Plietker, Petia Atanasova, Stefan Naumann, Matthias Bauer, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner and Sabine Laschat. Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis. Catal. Sci. Technol., 2023,13, 3709-3724. doi: 10.1039/D3CY00381G.
K. Gugeler, and J. Kästner. Dataset, (2022)Related to: Philipp M. Hauser, Katrin Gugeler, Wolfgang Frey, Johannes Kästner, and Michael R. Buchmeiser. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes. Organometallics 2021 40 (23), 4026-4034. doi: 10.1021/acs.organomet.1c00577.
N. Segreto, and J. Kästner. Dataset, (2023)Related to: Nico Segreto, Tim M. Schwarz, Carolin A. Dietrich, Patrick Stender, Robin Schuldt, Guido Schmitz, and Johannes Kästner. Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields. J. Phys. Chem. A 2022, 126, 33, 5663-5671. doi: 10.1021/acs.jpca.2c04163.
C. Keßler, R. Schuldt, S. Emmerling, B. Lotsch, J. Kästner, J. Groß, and N. Hansen. Dataset, (2022)Related to: Kessler, Christopher; Schuldt, Robin, Emmerling, Sebastian; Lotsch, Bettina, Kästner, Johannes; Gross, Joachim, Hansen, Niels: Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study. Microporous and Mesoporous Materials 336 (2022), 111796. doi: 10.1016/j.micromeso.2022.111796.
L. Grunenberg, C. Keßler, T. Teh, R. Schuldt, F. Heck, J. Kästner, J. Groß, N. Hansen, and B. Lotsch. Dataset, (2024)Related to: Grunenberg, Lars; Kessler, Christopher; Teh, Tiong Wei; Schuldt, Robin; Heck, Fabian; Kästner, Johannes; Gross, Joachim; Hansen, Niels; Lotsch, Bettina (2024): Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. In: ACS Nano, 18, 16091-16100. doi: 10.1021/acsnano.3c12167.