Browsing Johnson, Erin R. 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; and Johnson, Erin. (2018) Correct charge transfer in CT complexes from the Becke’05 density functional. JJournal of Chemical Physics, 148, 211101. https://doi.org/10.1063/1.5039742 -
Density-functional description of alkalides: Introducing the alkalide state
Dale, Stephen; Becke, Axel; and Johnson, Erin. (2018). Density-functional description of alkalides: Introducing the alkalide state. Physical Chemistry Chemical Physics, 20, 26710-26718 .http://dx.doi.org/10.1039/C8CP04014A -
The explicit examination of the magnetic states of electrides
Dale, Stephen; and Johnson, Erin. (2016). The explicit examination of the magnetic states of electrides.Physical Chemistry Chemical Physics, 18, 27326-27335. DOI: 10.1039/c6cp05345a -
Interrogating the Becke’05 density functional for non-locality information
J. Chem. Phys. 147, 154103 (2017) -
The ionic versus metallic nature of 2D electrides: A density-functional description
Dale, Stephen; and Johnson, Erin. (2017). The ionic versus metallic nature of 2D electrides: A density-functional description. Physical Chemistry Chemical Physics, 19, 27343-27352. https://doi.org/10.1039/C7CP04825D -
Pervasive delocalisation error causes spurious proton transfer in organic acid‐base co‐crystals
LeBlanc, Luc; Dale, Stephen; Angew. Taylor, Christopher; Becke, Axel; Day, Graeme; and Johnson, Erin.(2018). Angewandte Chemie International Edition, 57, 14906-14910. https://doi.org/10.1002/anie.201809381 -
Pressure-Induced Isostructural Antiferromagnetic-Ferromagnetic Transition in an Organic Electride
Dale, Stephen; Otero de la Roza, Alberto; and Johnson, Erin. (2018). Pressure-Induced Isostructural Antiferromagnetic-Ferromagnetic Transition in an Organic Electride. The Journal of Physical Chemistry, C 122, 12742-12747. https://doi.org/10.1021/acs.jpcc.8b02125 -
Theoretical Descriptors of Electrides
Dale, Stephen; and Johnson, Erin. (2018). Theoretical Descriptors of Electrides. The Journal of Physical Chemistry, A 122, 9371-9391. https://doi.org/10.1021/acs.jpca.8b08548 -
Thermodynamic cycles of the alkali metal-ligand complexes central to electride formation
Dale, Stephen; and Johnson, Erin. (2017). Thermodynamic cycles of the alkali metal-ligand complexes central to electride formation. Physical Chemistry Chemical Physics, 19, 12816-12825. https://doi.org/10.1039/C7CP00882A