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1 to 10 of 14 Results
1_4_addition.tgz
Apr 20, 2021 - Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group
Compressed Archive - 736.9 MB - MD5: a0acdee3f93691d821c4491d8f798b5f
Calculations of 1,4-addition
complex_solvation.tgz
Apr 20, 2021 - Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group
Compressed Archive - 40.5 MB - MD5: 6ae250cdbe166d4a7db63e86dd1537b1
Calculations of complex solvation
BLYP-Partialcharges.tgz
Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
TAR Archive - 44.8 MB - MD5: 2b0f8057d603284add49637c22d94a8d
Outputfiles containing information about the partial charges used for analysis
MEP-Pictures.tgz
Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
TAR Archive - 11.2 MB - MD5: df6bd4b007d0605e6c113731e202b585
Molecular Electrostatic Potential Maps as Pictures
Optimized-Structures.tgz
Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
TAR Archive - 103.4 MB - MD5: 603c202c04db4cab5c10d233c0471c16
XYZ-files for the Optimized Structures before and after protonation, sorted according to the used functionals
Structure-pictures-publication.tgz
Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
TAR Archive - 374.4 KB - MD5: d92e42a6b08265b6b91d61e74ec3d360
Pictures of the investigated structures that were utilized in the publication.
amino-undecanthiolate.zip
Apr 14, 2021 - Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group
ZIP Archive - 58.1 MB - MD5: efd5a955136466786fd05641a8f30b43
fluoro-decanethiolate.zip
Apr 14, 2021 - Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group
ZIP Archive - 22.9 MB - MD5: 40589b99b2f795dd66838d778c5abda8
sulfur.zip
Apr 14, 2021 - Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group
ZIP Archive - 1.6 MB - MD5: 5be63190bf3a98922b2b3d69ad606358
Simulated_Water_Clusters.zip
Apr 14, 2021 - Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group
ZIP Archive - 76.9 MB - MD5: db00e09ccac8097877dde290b2dfd940
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