Browsing Chemistry Faculty Research, Publications and Presentations by Author "8ae72005-ac8d-462e-bc83-8f738d4313cd"
Now showing items 1-5 of 5
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Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction
LeBlanc, Luc; Otero de la Roza, Alberto; Johnson, Erin. (2018). Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction. Journal of Chemical Theory and Computation, 14, 2265-2276. https://doi.org/10.1021/acs.jctc.7b01179 -
A computational exploration of the crystal energy and charge carrier mobility landscapes of the chiral [6]helicene molecule
Nanoscale 10, 1865-1876 (2018) -
Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory
LeBlanc, Luc, Otero de la Roza, Alberto, and Otero de la Roza, Alberto. (2016). Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory. Crystal Growth & Design, 16, 6867-6873. https://doi.org/10.1021/acs.cgd.6b01038 -
Non-Covalent Interactions in Molecular Crystals: Exploring the Accuracy of the Exchange-Hole Dipole Moment Model with Local Orbitals
LeBlanc, Luc; Weatherby, Joseph; and Johnson, Erin. (2018). 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, 14, 5715-5724. https://doi.org/10.1021/acs.jctc.8b00797 -
Pervasive delocalisation error causes spurious proton transfer in organic acid‐base co‐crystals
LeBlanc, Luc; Dale, Stephen; Angew. Taylor, Christopher; Becke, Axel; Day, Graeme; and Johnson, Erin.(2018). Angewandte Chemie International Edition, 57, 14906-14910. https://doi.org/10.1002/anie.201809381