Browsing 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
Otero de la Roza, Alberto; Johnson, Erin R. (American Chemical Society, 2019-12-17) -
Application of XDM to ionic solids: the importance of dispersion for bulk moduli and crystal geometries
Otero de la Roza, Alberto; Johnson, Erin R. (American Institute of Physics, 2020-08-06) -
Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately
Otero de la Roza, Alberto; LeBlanc, Luc M.; Johnson, Erin R. (American Chemical Society, 2020-03-02) -
Computational Modeling of Piezochromism in Molecular Crystals
Feng, Xibo; Becke, Axel D.; Johnson, Erin R. (American Institute of Physics, 2020-06-15) -
Computational Modeling of Piezochromism in Molecular Crystals
Feng, Xibo; Becke, Axel D.; Johnson, Erin R. (2020-05-19) -
Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches
LeBlanc, Luc M.; Johnson, Erin R. (Royal Society of Chemistry, 2019-08-31) -
A Density-Functional Benchmark of Vibrational Free-Energy Corrections for Molecular Crystal Polymorphism (Preprint)
Weatherby, Joseph A.; Rumson, Adrian F.; Price, Alastair J. A.; Otero de la Roza, Alberto; Johnson, Erin R. (American Institute of Physics, 2022-03-15) -
Directed Ortho and Remote Metalation of Naphthalene 1,8-Diamide: Complementing SEAr Reactivity for the Synthesis of Substituted Naphthalenes
Jones, Christopher C. V.; Patel, Jignesh J.; Jansen-van Vuuren, Ross D.; Ross, Gregory M.; Keller, Bernd O.; Sauriol, Francoise; Schatte, Gabriele; Johnson, Erin R.; Snieckus, Victor (American Chemical Society, 2021-03-05) -
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals
Otero de la Roza, Alberto; LeBlanc, Luc M.; Johnson, Erin R. (American Chemical Society, 2019-08-01) -
Improved Quantitative Crystal-Structure Comparison using Powder Diffractograms via Anisotropic Volume Correction
Mayo, R. Alex; Johnson, Erin R. (Royal Society of Chemistry, 2021-09-17) -
Interplay between London Dispersion, Hubbard U, and Metastable States for Uranium Compounds
Christian, Matthew S.; Johnson, Erin R.; Besmann, Theodore M. (American Chemical Society, 2021-03-25) -
Theoretical Investigation of Amino-Acid Adsorption on Hydroxylated Quartz Surfaces: Dispersion can Determine Enantioselectivity
Price, Alastair J. A.; Johnson, Erin R. (Royal Society of Chemistry, 2020-07-06) -
Theoretical Investigation of Polymorph- and Coformer-Dependent Photoluminescence in Molecular Crystals
Feng, Xibo; Becke, Axel D.; Johnson, Erin R. (Royal Society of Chemistry, 2021-05-18) -
Theoretical Modeling of Structural Superlubricity in Rotated Bilayer Graphene, Hexagonal Boron Nitride, Molybdenum Disulfide, and Blue Phosphorene
Kabengele, Tilas; Johnson, Erin R. (Royal Society of Chemistry, 2021-08-10) -
What is “many-body” dispersion and should I worry about it?
Otero de la Roza, Alberto; LeBlanc, Luc M.; Johnson, Erin R. (Royal Society of Chemistry, 2020-04-06)