All primary data files of published research from CRC 1333, e.g. from journal articles.
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17,821 to 17,830 of 18,200 Results
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...
fig11_DFT_methane_butane_y08_adsorb.txt
Mar 29, 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'
Plain Text - 158.8 KB - MD5: 70f69251fd196da1322f597859d77ed0
fig11_DFT_methane_butane_y08_desorb.txt
Mar 29, 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'
Plain Text - 158.8 KB - MD5: 7c3a9bf25678b602084c39d6c9262f5f
fig11_TMMC_methane_butane_y08.txt
Mar 29, 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'
Plain Text - 31.6 KB - MD5: 80b8884fb907bbf7bec18bb9fd9cdd0f
fig2_DFT_arg_290K_cylR20_adsorb.txt
Mar 29, 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'
Plain Text - 125.5 KB - MD5: e34550ce8502ce76f4b5b510384e4ec2
fig2_DFT_arg_290K_cylR20_desorb.txt
Mar 29, 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'
Plain Text - 125.5 KB - MD5: 76cf23ac9a23ff8d1b5f3b7719a0db7e
fig2_DFT_arg_290K_slit_adsorb.txt
Mar 29, 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'
Plain Text - 125.5 KB - MD5: 3f7954ed3d5cd8ca945c708242250b93
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