Química Física y Analítica
Department
Erin R.
Johnson
Publications by the researcher in collaboration with Erin R. Johnson (51)
2023
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Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT
CrystEngComm, Vol. 25, Núm. 6, pp. 953-960
2022
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A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism
Journal of Chemical Physics, Vol. 156, Núm. 11
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Development and assessment of an improved powder-diffraction-based method for molecular crystal structure similarity
CrystEngComm, Vol. 24, Núm. 47, pp. 8326-8338
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XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
Chemical Science, Vol. 14, Núm. 5, pp. 1252-1262
2020
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Analysis of Density-Functional Errors for Noncovalent Interactions between Charged Molecules
Journal of Physical Chemistry A, Vol. 124, Núm. 2, pp. 353-361
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Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries
The Journal of chemical physics, Vol. 153, Núm. 5, pp. 054121
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Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately
Journal of Physical Chemistry Letters, Vol. 11, Núm. 6, pp. 2298-2302
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What is “many-body” dispersion and should I worry about it?
Physical Chemistry Chemical Physics, Vol. 22, Núm. 16, pp. 8266-8276
2019
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Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals
Journal of Chemical Theory and Computation, Vol. 15, Núm. 9, pp. 4933-4944
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Gold(i) sulfide: Unusual bonding and an unexpected computational challenge in a simple solid
Chemical Science, Vol. 10, Núm. 26, pp. 6467-6475
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Origin of Nanoscale Friction Contrast between Supported Graphene, MoS2, and a Graphene/MoS2 Heterostructure
Nano Letters, Vol. 19, Núm. 8, pp. 5496-5505
2018
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A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule
Nanoscale, Vol. 10, Núm. 4, pp. 1865-1876
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Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction
Journal of Chemical Theory and Computation, Vol. 14, Núm. 4, pp. 2265-2276
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Correction: A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule (Nanoscale (2018) 10 (1865-1876) DOI: 10.1039/C7NR08890F)
Nanoscale
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Correction: Emergent properties of an organic semiconductor driven by its molecular chirality (ACS Nano (2017) 11:8 (8329-8338) DOI: 10.1021/acsnano.7b03540)
ACS Nano
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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, Vol. 14, Núm. 11, pp. 5715-5724
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Pressure-Induced Isostructural Antiferromagnetic-Ferromagnetic Transition in an Organic Electride
Journal of Physical Chemistry C, Vol. 122, Núm. 24, pp. 12742-12747
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Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions
Journal of Chemical Theory and Computation, Vol. 14, Núm. 9, pp. 4699-4710
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The effect of electronic excitation on London dispersion
Canadian Journal of Chemistry, Vol. 96, Núm. 7, pp. 730-737
2017
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Adsorption of graphene to metal (111) surfaces using the exchange-hole dipole moment model
Carbon, Vol. 124, pp. 531-540