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118,931 to 118,940 of 122,728 Results
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
NHC-Charge.tgz
Apr 13, 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"
Gzip Archive - 28.1 MB - MD5: 20901409495178436f729f970e0ee16b
Data
Primary data from DFT calculations, compressed to a tar ball.
auxilliaries.tgz
Apr 13, 2021 - Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"
Gzip Archive - 4.5 MB - MD5: bbc2a5326211600b60a683375fd0c5d7
Data
Primary data of the calculations for side aspects of the paper.
Initiation_Rx.tgz
Apr 13, 2021 - Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"
Gzip Archive - 442.3 MB - MD5: 009f5d81d96448b181cb33d77762eb2a
Data
Primary data of the calculations for the initiation reaction. All files combined to one tar-gz archive.
reaction_cycle.tgz
Apr 13, 2021 - Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"
Gzip Archive - 195.5 MB - MD5: c69cd8129245fcd155bea12d6bb88cd2
Data
Primary data of the calculations for the catalytic cycle and the non-productive cycle. All files combined to one tar-gz archive.
01_(dppf)Fe(CO)3_000K_375GHz_15-00T_000mA_phased.dat
Apr 12, 2021 - Publication data for: "Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO)3]+/0"
Fixed Field Text Data - 179.4 KB - MD5: 7248fd76d293888cd41a7756e2bf7982
01_MW_20180904_DiFeox1sol_XB_SP_RT.par
Apr 12, 2021 - Publication data for: "Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO)3]+/0"
Unknown - 322 B - MD5: bb5add418e0102c87bbdf260c8c99193
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