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Now showing items 11-20 of 21
A computational exploration of the crystal energy and charge carrier mobility landscapes of the chiral [6]helicene molecule
(Royal Society of Chemistry, 2018)
Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid
(Royal Society of Chemistry, 2019)
The effect of electronic excitation on London dispersion
(NRC Research Press, 2018)
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals
(American Chemical Society, 2019-08-01)
What is “many-body” dispersion and should I worry about it?
(Royal Society of Chemistry, 2020-04-06)
Analysis of Density-Functional Errors for Noncovalent Interactions between Charged Molecules
(American Chemical Society, 2019-12-17)
Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately
(American Chemical Society, 2020-03-02)
Application of XDM to ionic solids: the importance of dispersion for bulk moduli and crystal geometries
(American Institute of Physics, 2020-08-06)