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Now showing items 1-10 of 15
Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches
(Royal Society of Chemistry, 2019-08-31)
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)
Theoretical Investigation of Amino-Acid Adsorption on Hydroxylated Quartz Surfaces: Dispersion can Determine Enantioselectivity
(Royal Society of Chemistry, 2020-07-06)
Application of XDM to ionic solids: the importance of dispersion for bulk moduli and crystal geometries
(American Institute of Physics, 2020-08-06)
Directed Ortho and Remote Metalation of Naphthalene 1,8-Diamide: Complementing SEAr Reactivity for the Synthesis of Substituted Naphthalenes
(American Chemical Society, 2021-03-05)
Interplay between London Dispersion, Hubbard U, and Metastable States for Uranium Compounds
(American Chemical Society, 2021-03-25)
Computational Modeling of Piezochromism in Molecular Crystals
(American Institute of Physics, 2020-06-15)