Browsing 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; Johnson, Erin (Elsevier, 2017) -
Adsorption of graphene to nickel (111) using the exchange-hole dipole moment model
Christian, Matthew; Otero de la Roza, Alberto; Johnson, Erin (Elsevier, 2017) -
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) -
Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction
LeBlanc, Luc; Otero de la Roza, Alberto; Johnson, Erin (American Chemical Society, 2018) -
A computational exploration of the crystal energy and charge carrier mobility landscapes of the chiral [6]helicene molecule
Rice, Beth; LeBlanc, Luc; Otero de la Roza, Alberto; Fuchter, Matthew; Johnson, Erin; Nelson, Jenny; Jelfs, Kim (Royal Society of Chemistry, 2018) -
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) -
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) -
The effect of electronic excitation on London dispersion
Feng, Xibo; Otero de la Roza, Alberto; Johnson, Erin (NRC Research Press, 2018) -
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; Johnson, Erin (American Chemical Society, 2017) -
Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory
LeBlanc, Luc; Otero de la Roza, Alberto; Johnson, Erin (American Chemical Society, 2016) -
Exchange-correlation effects for non-covalent interactions in density-functional theory
Otero de la Roza, Alberto; DiLabio, Gino; Johnson, Erin (American Chemical Society, 2016) -
The exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction
Whittleton, Sarah; Otero de la Roza, Alberto; Johnson, Erin (American Chemical Society, 2016) -
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 (American Chemical Society, 2017) -
Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid
Santamaría-Pérez, D.; Daisenberger, D.; Ruiz-Fuertes, J.; Marqueño, T.; Chulia-Jordan, R.; Muehle, C.; Jansen, M.; Rodriguez-Hernandez, P.; Muñoz, A.; Johnson, Erin; Otero de la Roza, Alberto (Royal Society of Chemistry, 2019) -
Pressure-Induced Isostructural Antiferromagnetic-Ferromagnetic Transition in an Organic Electride
Dale, Stephen; Otero de la Roza, Alberto; Johnson, Erin (American Chemical Society, 2018) -
Quantitative electron delocalization in solids from maximally localized Wannier functions
Otero de la Roza, Alberto; Martín Pendás, Angel; Johnson, Erin (American Chemical Society, 2018) -
Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization
Otero de la Roza, Alberto; Hein, Jason; Johnson, Erin (American Chemical Society, 2016) -
Surface Adsorption from the Exchange-Hole Dipole Moment Dispersion Model
Christian, Matthew; Otero de la Roza, Alberto; Johnson, Erin (American Chemical Society, 2016)