SFB 1333 "Molecular heterogeneous catalysis in confined geometries"

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Author Affiliation: Universität Stuttgart

41 to 50 of 64 Results

Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group Apr 14, 2021 - SFB 1333 C4 - Kästner group, ITheoC Dietrich, Carolin; Schuldt, Robin; Born, Daniel; Solodenko, Helena; Schmitz, Guido; Kästner, Johannes, 2021, "Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group", https://doi.org/10.18419/darus-1459, DaRUS, V1 All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per case.
Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group Apr 14, 2021 - SFB 1333 C4 - Kästner group, ITheoC Schwarz, Tim; Weikum, Erik; Meng, Kuan; Hadjixenophontos, Efi; Dietrich, Carolin; Kästner, Johannes; Stender, Patrick; Schmitz, Guido, 2021, "Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group", https://doi.org/10.18419/darus-1462, DaRUS, V1 All primary data files and processed data of the journal article from Kästner group (DFT calculations).
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" 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.
Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst" 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.
Publication data for: "Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO)3]+/0" Apr 12, 2021 - SFB 1333 C2 - van Slageren group, IPC Winkler, Mario, 2021, "Publication data for: "Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO)3]+/0"", https://doi.org/10.18419/darus-1410, DaRUS, V1 All primary data files and processed data of the journal article from all affiliated authors to reproduce all simulations and figures used in the main text and supporting information. The data sets are sorted by the measurement technique with the raw data as given by the measurem...
Publication data for: "Effect of aluminum and sodium on the sorption of water and methanol in microporous MFI-type zeolites and mesoporous SBA-15 materials" - data from Dyballa group Apr 12, 2021 - SFB 1333 C1 - Dyballa group, ITC Li, Zheng, 2021, "Publication data for: "Effect of aluminum and sodium on the sorption of water and methanol in microporous MFI-type zeolites and mesoporous SBA-15 materials" - data from Dyballa group", https://doi.org/10.18419/darus-1332, DaRUS, V1, UNF:6:AsFeGrWddEXJg6C5yVopJw== [fileUNF] All primary data files and processed data of the journal article from Dyballa group. This Dataset contains the measurement results from ICP-OES , N2-Physisorption, MAS-NMR and TGA-DSC. The data are sorted by the position in the article (Table 1, Table 2 and so on). The NMR data (...
Publication data for: "A Method for the Selective Quantification of Bronsted Acid Sites on External Surfaces and in Mesopores of Hierarchical Zeolites" - data from Dyballa group Apr 9, 2021 - SFB 1333 C1 - Dyballa group, ITC Rieg, Carolin, 2021, "Publication data for: "A Method for the Selective Quantification of Bronsted Acid Sites on External Surfaces and in Mesopores of Hierarchical Zeolites" - data from Dyballa group", https://doi.org/10.18419/darus-1326, DaRUS, V1 All primary data files and processed data of the journal article from Dyballa group. The uploaded data are sorted by the method of measurement, ICP-OES (inductively coupled plasma optical emission spectrometry), N2-Physisorption (BET), and MAS-NMR. NMR files are uploaded as jcamp...
Publication data for: "Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes" - data from Buchmeiser group Apr 9, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Elser, Iris; Groos, Jonas; Hauser, Philipp Manuel; van der Ende, Melita; Koy, Maximilian, 2021, "Publication data for: "Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes" - data from Buchmeiser group", https://doi.org/10.18419/darus-1689, DaRUS, V1 All primary data files and processed data of the journal article from Buchmeiser group. NMR data is in the folder NMR divided in NMR experiments and pure compounds which consists of the NMR spectra of pure compounds.The TONs in table 2 were determined by GC-MS. GC-MS data is in t...
Replication data for: Understanding Synthetic Peculiarities of Cationic Molybdenum(VI) Imido Alkylidene N‐Heterocyclic Carbene Complexes Apr 9, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Schowner, Roman; Frey, Wolfgang; Buchmeiser, Michael, 2021, "Replication data for: Understanding Synthetic Peculiarities of Cationic Molybdenum(VI) Imido Alkylidene N‐Heterocyclic Carbene Complexes", https://doi.org/10.18419/darus-1705, DaRUS, V1 Data on novel synthetic approaches to molybdenum imido alkylidene N‐heterocyclic carbene (NHC) complexes including the first NHC alkylidene complexes featuring pentafluorophenyl‐substituted imido ligands, highly basic 6‐Mes (6‐Mes = 1,3‐dimesityl‐3,4,5,6‐tetrahydropyrimidin‐2‐yli...
Data of: Reversible N‐Heterocyclic Carbene‐Induced α‐H Abstraction in Tungsten(VI) Imido Dialkyl Dialkoxide Complexes Apr 8, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Musso, Janis; Benedikter, Mathis; Wang, Dongren; Frey, Wolfgang; Altmann, Hagen J.; Buchmeiser, Michael, 2021, "Data of: Reversible N‐Heterocyclic Carbene‐Induced α‐H Abstraction in Tungsten(VI) Imido Dialkyl Dialkoxide Complexes", https://doi.org/10.18419/darus-1715, DaRUS, V1 The first reversible N‐heterocyclic carbene (NHC) induced α‐H abstraction in tungsten(VI) imido‐dialkyl dialkoxide complexes is reported. Treatment of W(NAr)(CH2Ph)2(OtBu)2 (Ar=2,6‐dichlorophenyl, 2,6‐dimethylphenyl, 2,6‐diisopropylphenyl) with different NHCs leads to the formati...

Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group

Apr 14, 2021 - SFB 1333 C4 - Kästner group, ITheoC

Dietrich, Carolin; Schuldt, Robin; Born, Daniel; Solodenko, Helena; Schmitz, Guido; Kästner, Johannes, 2021, "Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group", https://doi.org/10.18419/darus-1459, DaRUS, V1

All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per case.

Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group

Apr 14, 2021 - SFB 1333 C4 - Kästner group, ITheoC

Schwarz, Tim; Weikum, Erik; Meng, Kuan; Hadjixenophontos, Efi; Dietrich, Carolin; Kästner, Johannes; Stender, Patrick; Schmitz, Guido, 2021, "Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group", https://doi.org/10.18419/darus-1462, DaRUS, V1

All primary data files and processed data of the journal article from Kästner group (DFT calculations).

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"

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.

Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"

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.

Publication data for: "Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO)3]+/0"

Apr 12, 2021 - SFB 1333 C2 - van Slageren group, IPC

Winkler, Mario, 2021, "Publication data for: "Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO)3]+/0"", https://doi.org/10.18419/darus-1410, DaRUS, V1

All primary data files and processed data of the journal article from all affiliated authors to reproduce all simulations and figures used in the main text and supporting information. The data sets are sorted by the measurement technique with the raw data as given by the measurem...

Publication data for: "Effect of aluminum and sodium on the sorption of water and methanol in microporous MFI-type zeolites and mesoporous SBA-15 materials" - data from Dyballa group

Apr 12, 2021 - SFB 1333 C1 - Dyballa group, ITC

Li, Zheng, 2021, "Publication data for: "Effect of aluminum and sodium on the sorption of water and methanol in microporous MFI-type zeolites and mesoporous SBA-15 materials" - data from Dyballa group", https://doi.org/10.18419/darus-1332, DaRUS, V1, UNF:6:AsFeGrWddEXJg6C5yVopJw== [fileUNF]

All primary data files and processed data of the journal article from Dyballa group. This Dataset contains the measurement results from ICP-OES , N2-Physisorption, MAS-NMR and TGA-DSC. The data are sorted by the position in the article (Table 1, Table 2 and so on). The NMR data (...

Publication data for: "A Method for the Selective Quantification of Bronsted Acid Sites on External Surfaces and in Mesopores of Hierarchical Zeolites" - data from Dyballa group

Apr 9, 2021 - SFB 1333 C1 - Dyballa group, ITC

Rieg, Carolin, 2021, "Publication data for: "A Method for the Selective Quantification of Bronsted Acid Sites on External Surfaces and in Mesopores of Hierarchical Zeolites" - data from Dyballa group", https://doi.org/10.18419/darus-1326, DaRUS, V1

All primary data files and processed data of the journal article from Dyballa group. The uploaded data are sorted by the method of measurement, ICP-OES (inductively coupled plasma optical emission spectrometry), N2-Physisorption (BET), and MAS-NMR. NMR files are uploaded as jcamp...

Publication data for: "Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes" - data from Buchmeiser group

Apr 9, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Elser, Iris; Groos, Jonas; Hauser, Philipp Manuel; van der Ende, Melita; Koy, Maximilian, 2021, "Publication data for: "Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes" - data from Buchmeiser group", https://doi.org/10.18419/darus-1689, DaRUS, V1

All primary data files and processed data of the journal article from Buchmeiser group. NMR data is in the folder NMR divided in NMR experiments and pure compounds which consists of the NMR spectra of pure compounds.The TONs in table 2 were determined by GC-MS. GC-MS data is in t...

Replication data for: Understanding Synthetic Peculiarities of Cationic Molybdenum(VI) Imido Alkylidene N‐Heterocyclic Carbene Complexes

Apr 9, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Schowner, Roman; Frey, Wolfgang; Buchmeiser, Michael, 2021, "Replication data for: Understanding Synthetic Peculiarities of Cationic Molybdenum(VI) Imido Alkylidene N‐Heterocyclic Carbene Complexes", https://doi.org/10.18419/darus-1705, DaRUS, V1

Data on novel synthetic approaches to molybdenum imido alkylidene N‐heterocyclic carbene (NHC) complexes including the first NHC alkylidene complexes featuring pentafluorophenyl‐substituted imido ligands, highly basic 6‐Mes (6‐Mes = 1,3‐dimesityl‐3,4,5,6‐tetrahydropyrimidin‐2‐yli...

Data of: Reversible N‐Heterocyclic Carbene‐Induced α‐H Abstraction in Tungsten(VI) Imido Dialkyl Dialkoxide Complexes

Apr 8, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Musso, Janis; Benedikter, Mathis; Wang, Dongren; Frey, Wolfgang; Altmann, Hagen J.; Buchmeiser, Michael, 2021, "Data of: Reversible N‐Heterocyclic Carbene‐Induced α‐H Abstraction in Tungsten(VI) Imido Dialkyl Dialkoxide Complexes", https://doi.org/10.18419/darus-1715, DaRUS, V1

The first reversible N‐heterocyclic carbene (NHC) induced α‐H abstraction in tungsten(VI) imido‐dialkyl dialkoxide complexes is reported. Treatment of W(NAr)(CH2Ph)2(OtBu)2 (Ar=2,6‐dichlorophenyl, 2,6‐dimethylphenyl, 2,6‐diisopropylphenyl) with different NHCs leads to the formati...

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