%0 Generic %1 gugeler2023replication %A Gugeler, Katrin %A Kästner, Johannes %D 2023 %K darus mult ubs_10003 ubs_10018 ubs_20003 ubs_20023 ubs_30039 ubs_30203 ubs_40065 unibibliografie %R 10.18419/darus-3561 %T Replication data of Kästner group for: "Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis" %X In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore, the spreadsheet with the collected data and the figures with the visualizations of the structures are listed. All structures are named "geom_opt.xyz", all input-files "*.chm" and all output-files "*.out" The folders in the file are named "entry_x" according to the table S10 in the SI of the publication. One folder includes all calculations belonging to the same ligand.

@misc{gugeler2023replication, abstract = {In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore, the spreadsheet with the collected data and the figures with the visualizations of the structures are listed. All structures are named "geom_opt.xyz", all input-files "*.chm" and all output-files "*.out" The folders in the file are named "entry_x" according to the table S10 in the SI of the publication. One folder includes all calculations belonging to the same ligand. }, added-at = {2023-11-06T12:40:41.000+0100}, affiliation = {Gugeler, Katrin/University of Stuttgart, Institute for Theoretical Chemistry, Kästner, Johannes/University of Stuttgart, Institute for Theoretical Chemistry}, author = {Gugeler, Katrin and Kästner, Johannes}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2f0a3709bd1a3b9084b7271e4d5b3e42a/unibiblio}, doi = {10.18419/darus-3561}, howpublished = {Dataset}, interhash = {b6c56da09a5df2503d4e82670be65549}, intrahash = {f0a3709bd1a3b9084b7271e4d5b3e42a}, keywords = {darus mult ubs_10003 ubs_10018 ubs_20003 ubs_20023 ubs_30039 ubs_30203 ubs_40065 unibibliografie}, note = {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}, orcid-numbers = {Gugeler, Katrin/0000-0003-0416-8495, Kästner, Johannes/0000-0001-6178-7669}, timestamp = {2023-11-06T12:40:41.000+0100}, title = {Replication data of Kästner group for: "Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis"}, year = 2023 }