Browsing Johnson, Erin R. by Author "2d61f051-ef51-4967-9c73-d13528258e7b"
Now showing items 1-15 of 15
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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) -
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) -
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) -
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. -
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) -
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 -
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) -
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 -
Improved Quantitative Crystal-Structure Comparison using Powder Diffractograms via Anisotropic Volume Correction
CrystEngComm 23, 7118-7131 (2021) -
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) -
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) -
Theoretical Investigation of Polymorph- and Coformer-Dependent Photoluminescence in Molecular Crystals
CrystEngComm 23, 4264-4271 (2021) -
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)