Browsing Johnson, Erin R. 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; and Johnson, Erin. (2017). Adsorption of graphene to metal (111) using the exchange-hole dipole moment model. Carbon 124, 531-540. https://doi.org/10.1016/j.carbon.2017.08.077 -
Adsorption of graphene to nickel (111) using the exchange-hole dipole moment model
Christian, Matthew; Otero de la Roza, Alberto; and Johnson, Erin. (2017). Adsorption of graphene to nickel (111) using the exchange-hole dipole moment model. Carbon 118, 184-191. https://doi.org/10.1016/j.carbon.2017.03.024 -
Becke's virial exciton model gives accurate charge-transfer excitation energies
Feng, Xibo, Becke, Axel, Johnson, Erin. (2018). Becke's virial exciton model gives accurate charge-transfer excitation energies. J. Chem. Phys. 149, 231101 (2018). doi.org/10.1063/1.5078515 -
Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction
LeBlanc, Luc; Otero de la Roza, Alberto; Johnson, Erin. (2018). Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction. Journal of Chemical Theory and Computation, 14, 2265-2276. https://doi.org/10.1021/acs.jctc.7b01179 -
A computational exploration of the crystal energy and charge carrier mobility landscapes of the chiral [6]helicene molecule
Nanoscale 10, 1865-1876 (2018) -
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 -
DFT treatment of strong correlation in 3d transition-metal diatomics
Becke, Axel; and Johnson, Erin, (2017). DFT treatment of strong correlation in 3d transition-metal diatomics. Journal of Chemical Physics, 146, 211105. https://doi.org/10.1063/1.4985084 -
The effect of electronic excitation on London dispersion
Feng, Xibo; Otero de la Roza, Alberto; and Johnson, Erin. (2018). The effect of electronic excitation on London dispersion. Canadian Journal of Chemistry, 96, 730-73. https://doi.org/10.1139/cjc-2017-0726 -
Effect of the Metal Substrate on Interlayer Interactions in Bilayer Graphene
Christian, Matthew; and Johnson, Erin. (2018), Effect of the Metal Substrate on Interlayer Interactions in Bilayer Graphene. The Journal of Physical Chemistry, C 122, 8910-8918. https://doi.org/10.1021/acs.jpcc.7b12743 -
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; and Johnson, Erin. (2017). Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality. ACS Nano 11, 8329-8338. DOI: 10.1021/acsnano.7b03540 -
Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory
LeBlanc, Luc, Otero de la Roza, Alberto, and Otero de la Roza, Alberto. (2016). Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory. Crystal Growth & Design, 16, 6867-6873. https://doi.org/10.1021/acs.cgd.6b01038 -
Exchange-correlation effects for non-covalent interactions in density-functional theory
Otero de la Roza, Alberto; DiLabio, Gino; Johnson, Erin..(2016). Exchange-correlation effects for non-covalent interactions in densityfunctional theory. Journal of Chemical Theory and Computation, 2016, 12, 7, 3160– 3175. https://doi.org/10.1021/acs.jctc.6b00298 -
The exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction
Whittleton, Sarah; Otero de la Roza, Alberto; J. Johnson, Erin. (2017). The exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction. Journal of Chemical Theory and Computation, 13, 441-450. https://doi.org/10.1021/acs.jctc.6b00679 -
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. (2017), Exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction II: Non-planar moleculesJournal of Chemical Theory and Computation, 13, 5332-5342. https://doi.org/10.1021/acs.jctc.7b00715 -
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 -
Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid
Santamaría-Pérez, D.; Daisenberger, D.; Ruiz-Fuertes, Marqueño, T.; Chulia-Jordan, R; Muehle, C.; Jansen, M.; Rodriguez-Hernandez, P.; Muñoz, A.; Johnson, Erin; and Otero de la Roza, Alberto. (2019). Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid. Chemical Science, 10, 6467-6475. http://dx.doi.org/10.1039/C9SC00371A -
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 -
Non-Covalent Interactions in Molecular Crystals: Exploring the Accuracy of the Exchange-Hole Dipole Moment Model with Local Orbitals
LeBlanc, Luc; Weatherby, Joseph; and Johnson, Erin. (2018). Non-Covalent Interactions in Molecular Crystals: Exploring the Accuracy of the Exchange-Hole Dipole Moment Model with Local Orbitals. Journal of Chemical Theory and Computation, 14, 5715-5724. https://doi.org/10.1021/acs.jctc.8b00797