All primary data files of published research from CRC 1333, e.g. from journal articles.
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17,831 to 17,840 of 18,224 Results
TPSS_iEDDA_TightSCF.allxyz
Apr 5, 2021 - Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"
Unknown - 38.0 KB - MD5: 77bd07a5489996a167260ce22e65ab82
TPSS_iEDDA_TightSCF_atom75.out
Apr 5, 2021 - Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"
Unknown - 33.2 KB - MD5: 68adb4a7cf22bbdf758e293d8e1f3508
TPSS_iEDDA_TightSCF.gbw
Apr 5, 2021 - Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"
Unknown - 10.8 MB - MD5: daa0aeb1f08035937fba4757bdd4f92e
TPSS_iEDDA_TightSCF.opt
Apr 5, 2021 - Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"
Unknown - 2.6 MB - MD5: 772ef854cf42c2d39a02b6b3c01dad24
TPSS_iEDDA_TightSCF_property.txt
Apr 5, 2021 - Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"
Plain Text - 2.5 MB - MD5: 61eb549368cd15ed70efd8b2ac090972
TPSS_iEDDA_TightSCF.relaxscanact.dat
Apr 5, 2021 - Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"
Fixed Field Text Data - 480 B - MD5: f76501fa145e37cb50c7cc87bdda8289
TPSS_iEDDA_TightSCF.relaxscanscf.dat
Apr 5, 2021 - Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"
Fixed Field Text Data - 480 B - MD5: c6ddbeaad8a88165afed63576697be77
TPSS_iEDDA_TightSCF.trj
Apr 5, 2021 - Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"
Unknown - 1.5 MB - MD5: 9d33f557cab712bff6358c2267276168
TPSS_iEDDA_TightSCF.xyz
Apr 5, 2021 - Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"
Co-Ordinate Animation - 3.3 KB - MD5: b63c8c3ddd3842a04c5cb7a6ec6d387a
Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory'
Mar 29, 2021 - Institute of Thermodynamics and Thermal Process Engineering
Sauer, Elmar; Gross, Joachim, 2021, "Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory'", https://doi.org/10.18419/DARUS-1643, DaRUS, V1
This dataset contains simulation results in ASCII format accompanying the mentioned publication. The filename is structured in the following kind: Number of the figure in which the data is shown, method of simulation (TMMC Transition Matrix Monte Carlo, DFT Density Functional Theory), adsorbate(s), temperature, poregeometry (cylindrical pore or sli...
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