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  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
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  Improved Quantitative Crystal-Structure Comparison using Powder Diffractograms via Anisotropic Volume Correction 

  CrystEngComm 23, 7118-7131 (2021)
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  Theoretical Modeling of Structural Superlubricity in Rotated Bilayer Graphene, Hexagonal Boron Nitride, Molybdenum Disulfide, and Blue Phosphorene 

  Nanoscale. 13, 14399-14407 (2021)
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  Theoretical Investigation of Polymorph- and Coformer-Dependent Photoluminescence in Molecular Crystals 

  CrystEngComm 23, 4264-4271 (2021)
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  Computational Modeling of Piezochromism in Molecular Crystals 

  Computational Modeling of Piezochromism in Molecular Crystals; Feng, X., Becke, A. D., & Johnson, E. R. (2020). The Journal of Chemical Physics, 152(23), 234106.
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  Directed Ortho and Remote Metalation of Naphthalene 1,8-Diamide: Complementing SEAr Reactivity for the Synthesis of Substituted Naphthalenes 

  C. C. V. Jones, J. J. Patel, R. D. Jansen-van Vuuren, G. M. Ross, B. O. Keller, F. Sauriol, G. Schatte, E. R. Johnson, V. Snieckus, Directed Ortho and Remote Metalation of Naphthalene 1,8-Diamide: Complementing SEAr Reactivity for the Synthesis of Substituted Naphthalenes, Org. Lett. 23, 1966-1973 (2021)
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  Interplay between London Dispersion, Hubbard U, and Metastable States for Uranium Compounds 

  M. S. Christian, E. R. Johnson, T. M. Besmann, Interplay between London Dispersion, Hubbard U, and Metastable States for Uranium Compounds, J. Phys. Chem. A 125, 2791–2799 (2021)
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  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)
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  Computational Modeling of Piezochromism in Molecular Crystals 

  X. Feng, A. D. Becke, E. R. Johnson, Computational Modeling of Piezochromism in Molecular Crystals, J. Chem. Phys. 152, 234106 (2020)
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  Theoretical Investigation of Amino-Acid Adsorption on Hydroxylated Quartz Surfaces: Dispersion can Determine Enantioselectivity 

  A. J. Price, E. R. Johnson, Theoretical Investigation of Amino-Acid Adsorption on Hydroxylated Quartz Surfaces: Dispersion can Determine Enantioselectivity, Phys. Chem. Chem. Phys. 22, 16571-16578 (2020)
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  What is “many-body” dispersion and should I worry about it? 

  A. Otero de la Roza, L. M. LeBlanc, E. R. Johnson, What Is "Many-Body" Dispersion and Should I Worry About It?, Phys. Chem. Chem. Phys. 22, 8266-8276 (2020)
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  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)
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  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)
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  Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches 

  L. M. LeBlanc, E. R. Johnson, Crystal-Energy Landscapes of Active Pharmaceutical Ingredients Using Composite Approaches, CrystEngComm 21, 5995-6009 (2019)
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  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
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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
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  Interrogating the Becke’05 density functional for non-locality information 

  J. Chem. Phys. 147, 154103 (2017)
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  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
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  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
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  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

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