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Now showing items 1711-1720 of 1949
Thermodynamic cycles of the alkali metal-ligand complexes central to electride formation
(Royal Society of Chemistry, 2017)
The ionic versus metallic nature of 2D electrides: A density-functional description
(Royal Society of Chemistry, 2017)
A computational exploration of the crystal energy and charge carrier mobility landscapes of the chiral [6]helicene molecule
(Royal Society of Chemistry, 2018)
Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid
(Royal Society of Chemistry, 2019)
Density-functional description of alkalides: Introducing the alkalide state
(Royal Society of Chemistry, 2018)
The effect of electronic excitation on London dispersion
(NRC Research Press, 2018)
DFT treatment of strong correlation in 3d transition-metal diatomics
(American Institute of Physics, 2017)
Interrogating the Becke’05 density functional for non-locality information
(American Institute of Physics, 2017)
Correct charge transfer in CT complexes from the Becke’05 density functional
(American Institute of Physics, 2018)