Erscheinungsjahr
Medientyp
Datenquelle
-
The influence of Sc doping on structural, electronic and optical properties of Be12O12, Mg12O12 and Ca12O12 nanocages: a DFT study
British Library Online Contents | 2017| -
Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule
British Library Online Contents | 2017| -
Evaluating Minnesota 2006 density functionals against some challenging problems in DFT
British Library Online Contents | 2017| -
Application of dual descriptor to understand the activity of C u/Z r O 2 catalysts in the water gas shift reaction
British Library Online Contents | 2017| -
Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods
British Library Online Contents | 2017| -
Electronic properties of the polypyrrole-dopant anions ClO4 − and MoO4 2−: a density functional theory study
British Library Online Contents | 2017| -
Interactions between poly-(phthalazinone ether sulfone ketone) (PPESK) and TNT or TATB in polymer bonded explosives: a molecular dynamic simulation study
British Library Online Contents | 2017| -
Structures and stabilities of naturally occurring cyclodextrins: a theoretical study of symmetrical conformers
British Library Online Contents | 2017| -
Calculating the geometry and Raman spectrum of physiological bis(l-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems
British Library Online Contents | 2017| -
The crystal density of nitrogen cubane and other polynitrogen species
British Library Online Contents | 2017| -
Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite
British Library Online Contents | 2017| -
Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solvents
British Library Online Contents | 2017| -
Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations
British Library Online Contents | 2017| -
A density functional theory study on the hydrogen bonding interactions between luteolin and ethanol
British Library Online Contents | 2017| -
Insight into π-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2
British Library Online Contents | 2017| -
Melting of polymeric DNA double helix at elevated temperature: a molecular dynamics approach
British Library Online Contents | 2017| -
Benchmarking semiempirical and DFT methods for the interaction of thiophene and diethyl sulfide molecules with a Ti(OH)4(H2O) cluster
British Library Online Contents | 2017|
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