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A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactionsElectronic supplementary information (ESI) available: Details on the new MB16-43 set. Damping parameters for the DFT-D3 dispersion correction. Comparison between the new and old reference values for ALX6. Dispersion-corrected vs. -uncorrected results. Analysis of best and worst MAD/RMSD. Weighted total mean absolute deviations. Statistical results for all test sets and DFAs. See DOI: 10.1039/c7cp04913g
Online Contents | 2017| -
Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring powerElectronic supplementary information (ESI) available: Fig. S1: distributions of five properties of 1790 FDA approved drugs; Table S1: the unsuccessful docking instances of the individual tested docking program in the benchmark; and Table S2: the formal charge and the number of rotatable bonds of ligands for the 72 failure cases that could not be successfully predicted by any docking program. See DOI: 10.1039/c6cp01555g
Online Contents | 2016| -
Electrochemical in situ investigations of SEI and dendrite formation on the lithium metal anode
Online Contents | 2015| -
Metal-oxide-semiconductor based gas sensors: screening, preparation, and integration
Online Contents | 2017| -
Carbon nitrides: synthesis and characterization of a new class of functional materials
Online Contents | 2017|
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