Browsing Chemistry Faculty Research, Publications and Presentations by Author "d3ac3373-d025-4b3a-be90-007f6cacf766"
Now showing items 1-4 of 4
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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) -
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) -
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 -
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)