Browsing Johnson, Erin R. by Author "8ae23be2-9faf-4b13-8c25-46386a06f19a"
Now showing items 1-20 of 21
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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 -
Analysis of Density-Functional Errors for Noncovalent Interactions between Charged Molecules
A. Otero de la Roza, E. R. Johnson, Analysis of Density-Functional Errors for Non-Covalent Interactions Between Charged Molecules, J. Phys. Chem. A 124, 353-361 (2020) -
Application of XDM to ionic solids: the importance of dispersion for bulk moduli and crystal geometries
A. Otero de la Roza, E. R. Johnson, Application of XDM to ionic solids: the importance of dispersion for bulk moduli and crystal geometries, J. Chem. Phys. 153, 054121 (2020) -
Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately
A. Otero de la Roza, L. M. LeBlanc, E. R. Johnson, Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately, J. Phys. Chem. Lett. 11, 2298-2302 (2020) -
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) -
A Density-Functional Benchmark of Vibrational Free-Energy Corrections for Molecular Crystal Polymorphism (Preprint)
Published Version: J. Chem. Phys. 156, 114108 (2022) https://doi.org/10.1063/5.0083082 -
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals
A. Otero de la Roza, L. M. LeBlanc, E. R. Johnson, Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals, J. Chem. Theory Comput. 15, 4933-4944 (2019). https://doi.org/10.1021/acs.jctc.9b00550 -
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 -
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 -
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 -
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 -
Quantitative electron delocalization in solids from maximally localized Wannier functions
J. Chem. Theory Comput. 14, 4699-4710 (2018) -
Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization
Otero de la Roza, Alberto, Hein, Jason, and Johnson, Erin. (2016). Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization. Crystal Growth & Design, 16, 6055-6059. DOI: 10.1021/acs.cgd.6b01088 -
Surface Adsorption from the Exchange-Hole Dipole Moment Dispersion Model
Christian, Matthew, Otero de la Roza, Alberto, and Johnson, Erin. Surface Adsorption from the Exchange-Hole Dipole Moment Dispersion Model. Journal of Chemical Theory and Computation, 12, (7) 3305-3315. DOI: 10.1021/acs.jctc.6b00222