Browsing Faculty of Science by Author "05d64218-09dc-4f4e-9e2c-42f29c9effb8"
Now showing items 1-20 of 27
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Adsorption of graphene to metal (111) using the exchange-hole dipole moment model
Christian, Matthew; Otero de la Roza, Alberto; Johnson, Erin (Elsevier, 2017) -
Adsorption of graphene to nickel (111) using the exchange-hole dipole moment model
Christian, Matthew; Otero de la Roza, Alberto; Johnson, Erin (Elsevier, 2017) -
Becke's virial exciton model gives accurate charge-transfer excitation energies
Feng, Xibo; Becke, Axel; Johnson, Erin (American Institute of Physics, 2018) -
Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction
LeBlanc, Luc; Otero de la Roza, Alberto; Johnson, Erin (American Chemical Society, 2018) -
A computational exploration of the crystal energy and charge carrier mobility landscapes of the chiral [6]helicene molecule
Rice, Beth; LeBlanc, Luc; Otero de la Roza, Alberto; Fuchter, Matthew; Johnson, Erin; Nelson, Jenny; Jelfs, Kim (Royal Society of Chemistry, 2018) -
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) -
DFT treatment of strong correlation in 3d transition-metal diatomics
Becke, Axel; Johnson, Erin (American Institute of Physics, 2017) -
The effect of electronic excitation on London dispersion
Feng, Xibo; Otero de la Roza, Alberto; Johnson, Erin (NRC Research Press, 2018) -
Effect of the Metal Substrate on Interlayer Interactions in Bilayer Graphene
Christian, Matthew; Johnson, Erin (American Chemical Society, 2018) -
Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality
Yang, Ying; Rice, Beth; Shi, Xingyuan; Brandt, Jochen; Correa da Costa, Rosenildo; Hedley, Gordon; Smilgies, Detlef; Frost, Jarvist; Samuel, Ifor; Otero de la Roza, Alberto; Jelfs, Kim; Nelson, Jenny; Campbell, Alasdair; Fuchter, Matthew; Johnson, Erin (American Chemical Society, 2017) -
Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory
LeBlanc, Luc; Otero de la Roza, Alberto; Johnson, Erin (American Chemical Society, 2016) -
Exchange-correlation effects for non-covalent interactions in density-functional theory
Otero de la Roza, Alberto; DiLabio, Gino; Johnson, Erin (American Chemical Society, 2016) -
The exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction
Whittleton, Sarah; Otero de la Roza, Alberto; Johnson, Erin (American Chemical Society, 2016) -
Exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction II: Non-planar molecules
Whittleton, Sarah; Otero de la Roza, Alberto; Johnson, Erin (American Chemical Society, 2017) -
The explicit examination of the magnetic states of electrides
Dale, Stephen; Johnson, Erin (Royal Society of Chemistry, 2016) -
Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid
Santamaría-Pérez, D.; Daisenberger, D.; Ruiz-Fuertes, J.; Marqueño, T.; Chulia-Jordan, R.; Muehle, C.; Jansen, M.; Rodriguez-Hernandez, P.; Muñoz, A.; Johnson, Erin; Otero de la Roza, Alberto (Royal Society of Chemistry, 2019) -
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) -
Non-Covalent Interactions in Molecular Crystals: Exploring the Accuracy of the Exchange-Hole Dipole Moment Model with Local Orbitals
LeBlanc, Luc; Weatherby, Joseph; Johnson, Erin (American Chemical Society, 2018)