Browsing by Author "2bf5f729-77eb-471e-b150-981cb17778e2"
Now showing items 1-9 of 9
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Correct charge transfer in CT complexes from the Becke’05 density functional
Becke, Axel; Dale, Stephen; Johnson, Erin (American Institute of Physics, 2018) -
Density-functional description of alkalides: Introducing the alkalide state
Dale, Stephen; Becke, Axel; Johnson, Erin (Royal Society of Chemistry, 2018) -
The explicit examination of the magnetic states of electrides
Dale, Stephen; Johnson, Erin (Royal Society of Chemistry, 2016) -
Interrogating the Becke’05 density functional for non-locality information
Dale, Stephen; Johnson, Erin; Becke, Axel (American Institute of Physics, 2017) -
The ionic versus metallic nature of 2D electrides: A density-functional description
Dale, Stephen; Johnson, Erin (Royal Society of Chemistry, 2017) -
Pervasive delocalisation error causes spurious proton transfer in organic acid‐base co‐crystals
LeBlanc, Luc; Dale, Stephen; Taylor, Christopher; Becke, Axel; Day, Graeme; Johnson, Erin (Wiley, 2018) -
Pressure-Induced Isostructural Antiferromagnetic-Ferromagnetic Transition in an Organic Electride
Dale, Stephen; Otero de la Roza, Alberto; Johnson, Erin (American Chemical Society, 2018) -
Theoretical Descriptors of Electrides
Dale, Stephen; Johnson, Erin (American Chemical Society, 2018) -
Thermodynamic cycles of the alkali metal-ligand complexes central to electride formation
Dale, Stephen; Johnson, Erin (Royal Society of Chemistry, 2017)