21 to 23 of 23 Results
Apr 13, 2021 - SFB 1333 C4 - Kästner group, ITheoC
Kästner, Johannes; Kesharwani, Manoj Kumar, 2021, "Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach"", https://doi.org/10.18419/darus-1162, DaRUS, V1
All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory. |
Apr 13, 2021 - SFB 1333 C4 - Kästner group, ITheoC
Kästner, Johannes; Kesharwani, Manoj Kumar; Elser, Iris; Musso, Janis; Buchmeiser, Michael, 2021, "Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"", https://doi.org/10.18419/darus-1161, DaRUS, V1
All primary data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given in one directory. |
Mar 25, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Kesharwani, Manoj Kumar; Elser, Iris; Musso, Janis; Buchmeiser, Michael; Kästner, Johannes, 2021, "Replication data of Buchmeiser group for: Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Catalyst", https://doi.org/10.18419/darus-1714, DaRUS, V1
DFT calculations were carried out to explore all relevant pathways for the ring-closing metathesis (RCM) reaction of a cationic molybdenum imido alkylidene N-heterocyclic carbene (NHC) catalyst with α,ω-dienes.The 1H NMR spectrum of the reaction between [Mo(N-2,6-Me2-C6H3)(CHCMe2... |