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.
M. Dyballa. Dataset, (2023)Related to: Dittmann, D., Kaya, E., Dyballa, M., Desilicated ZSM-5 Catalysts: Properties and Ethanol to Aromatics (ETA) Performance. ChemCatChem 2023, e202300716. doi: 10.1002/cctc.202300716.
J. Jung, A. Forslund, P. Srinivasan, and B. Grabowski. Dataset, (2023)Related to: J. H. Jung, A. Forslund, P. Srinivasan, and B. Grabowski, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). doi: 10.1103/PhysRevB.108.184107.
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.
P. Panyam, and M. Buchmeiser. Dataset, (2023)Related to: Pradeep K. R. Panyam and Michael R. Buchmeiser. Effect of liquid confinement on regioselectivity in the hydrosilylation of alkynes with cationic Rh(I) N-heterocyclic carbene catalysts. Faraday Discuss., 2023, 244, 39-50. doi: 10.1039/d2fd00152g.
J. Musso, V. Gramm, S. Stein, W. Frey, and M. Buchmeiser. Dataset, (2023)Related to: Musso, J., Gramm, V., Stein, S., Frey, W. and Buchmeiser, M..R. (2022), Molybdenum Alkylidyne Silyloxy N-Heterocyclic Carbene Complexes - Highly Active Alkyne Metathesis Catalysts that can be Handled in Air. Eur. J. Inorg. Chem. 2023, 26, e202200649. doi: 10.1002/ejic.202200649.
S. Maier. Dataset, (2023)Related to: Maier, Sarah E.; Bunjaku, Osman; Kaya, Elif; Dyballa, Michael; Frey, Wolfgang; Estes, Deven P., Surface immobilized Cu-1,10-phenanthroline complexes with α-aminophosphonate groups in the 5-position as heterogenous catalysts for efficient atom-transfer radical cyclizations. Dalton Trans. 52 (2023), pp. 8442-8448. doi: 10.1039/D3DT01467C.
M. Buchmeiser, P. Probst, D. Wang, and P. Hauser. Dataset, (2023)Related to: Buchmeiser, M. R., Probst, P., Wang, D., Hauser, P., Stereoselective Ring-Opening Metathesis Polymerization with Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes. Macromol. Chem. Phys. 2023, 224, 2200350. doi: 10.1002/macp.202200350.
P. Walther, A. Krauß, and S. Naumann. Dataset, (2023)Related to: Patrick Walther, Annabelle Krauß, Dr. Stefan Naumann, Lewis Pair Polymerization of Epoxides via Zwitterionic Species as a Route to High-Molar-Mass Polyethers, Angewandte Chemie 2019 58 (31), 10737-10741. doi: 10.1002/anie.201904806.
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.
A. Forslund, J. Jung, P. Srinivasan, and B. Grabowski. Dataset, (2023)Related to: A. Forslund, J. H. Jung, P. Srinivasan, and B. Grabowski, Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals, Phys. Rev. B 107, 174309 (2023). doi: 10.1103/PhysRevB.107.174309.
M. Buchmeiser, D. Imbrich, D. Wang, and S. Naumann. Dataset, (2023)Related to: Michael R. Buchmeiser, Dominik Imbrich, Dongren Wang, Stefan Naumann. Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes. J. Organomet. Chem. 2023, 991, 122674. doi: 10.1016/j.jorganchem.2023.122674.
K. Kundu, and M. Buchmeiser. Dataset, (2023)Related to: Koushani Kundu, Janis V. Musso, Mathis J. Benedikter, Wolfgang Frey, Katrin Gugeler, Johannes Kästner, 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.
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.
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. Rieg, and M. Dyballa. 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, 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. 2022, Advance Article. doi: 10.1039/D2CY01578A.
R. Peters. Dataset, (2023)Related to: Hans, A. C., Becker, P. M., Haußmann, J., Suhr, S., Wanner, D. M., Lederer, V., Willig, F., Frey, W., Sarkar, B., Kästner, J., Peters, R., A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions, Angew. Chem. Int. Ed. 2023, 62, e202217519. doi: 10.1002/anie.202217519.