Erscheinungsjahr
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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|Schlagwörter: Physikalische Chemie -
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron densityElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02110k
Online Contents | 2017|Schlagwörter: Physikalische Chemie -
NMR reveals the surface functionalisation of Ti3C2 MXeneElectronic supplementary information (ESI) available: Experimental details, additional NMR spectra and EDS analysis of the Ti3C2Tx samples. See DOI: 10.1039/c6cp00330c
Online Contents | 2016|Schlagwörter: Physikalische Chemie -
Perspective: Machine learning potentials for atomistic simulations
Online Contents | 2016|Schlagwörter: Chemie, Physikalische Chemie -
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|Schlagwörter: Physikalische Chemie -
The effect of electrolyte composition on the electroreduction of CO2 to CO on Ag based gas diffusion electrodesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp05665a
Online Contents | 2016|Schlagwörter: Physikalische Chemie -
Comparing molecules and solids across structural and alchemical spaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00415f
Online Contents | 2016|Schlagwörter: Physikalische Chemie -
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Online Contents | 2016|Schlagwörter: Chemie, Physikalische Chemie -
Electrochemical in situ investigations of SEI and dendrite formation on the lithium metal anode
Online Contents | 2015|Schlagwörter: Physikalische Chemie -
Recent research progress in non-aqueous potassium-ion batteries
Online Contents | 2017|Schlagwörter: Physikalische Chemie -
Metal-oxide-semiconductor based gas sensors: screening, preparation, and integration
Online Contents | 2017|Schlagwörter: Physikalische Chemie -
A practical guide to using boron doped diamond in electrochemical research
Online Contents | 2015|Schlagwörter: Physikalische Chemie -
Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers
Online Contents | 2016|Schlagwörter: Physikalische Chemie -
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
Online Contents | 2017|Schlagwörter: Chemie, Physikalische Chemie -
Carbon nitrides: synthesis and characterization of a new class of functional materials
Online Contents | 2017|Schlagwörter: Physikalische Chemie -
AFM study on the adsorption of Hg2+ on natural molybdenum disulfide in aqueous solutions
Online Contents | 2017|Schlagwörter: Physikalische Chemie -
The staging mechanism of AlCl4 intercalation in a graphite electrode for an aluminium-ion batteryElectronic supplementary information (ESI) available: Geometrical parameters and relative energy values of different sites, schematic representation of B2 site, AIMD simulation analysis, optimized structures for all four stages with different stoichiometries, binding energy plot, and Bader charge analysis. See DOI: 10.1039/c7cp00453b
Online Contents | 2017|Schlagwörter: Physikalische Chemie -
Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivativesElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05651e
Online Contents | 2015|Schlagwörter: Physikalische Chemie -
Extension of the D3 dispersion coefficient model
Online Contents | 2017|Schlagwörter: Chemie, Physikalische Chemie
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