M. Buchmeiser, D. Wang, R. Schowner, L. Stöhr, F. Ziegler, S. Sen, and W. Frey. Dataset, (2024)Related to: M. R. Buchmeiser, D. Wang, R. Schowner, L. Stöhr, F. Ziegler, S. Sen, W. Frey,; Synthetic and Structural Peculiarities of Neutral and Cationic Molybdenum Imido and Tungsten Oxo Alkylidene Complexes Bearing Weakly Coordinating N-Heterocyclic Carbenes; Eur. J. Inorg. Chem., in press (2024). doi: 10.1002/ejic.202400082.
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. Häußler. Dataset, (2024)Related to: Häussler M, Prins A, Le Roes-Hill M, Wittig U, Pleiss, J. (2024) EnzymeML-based modeling workflow: from raw data to kinetic parameters. ChemCatChem.
J. Jung, P. Srinivasan, A. Forslund, and B. Grabowski. Dataset, (2023)Related to: J. H. Jung, P. Srinivasan, A. Forslund, and B. Grabowski, "High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", npj Comput. Mater. 9, 3 (2023). doi: 10.1038/s41524-022-00956-8.
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.
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.
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.
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.
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.
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.
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.