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Becke's virial exciton model gives accurate charge-transfer excitation energies
(American Institute of Physics, 2018)
Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction
(American Chemical Society, 2018)
Quantitative electron delocalization in solids from maximally localized Wannier functions
(American Chemical Society, 2018)
Effect of the Metal Substrate on Interlayer Interactions in Bilayer Graphene
(American Chemical Society, 2018)
Pressure-Induced Isostructural Antiferromagnetic-Ferromagnetic Transition in an Organic Electride
(American Chemical Society, 2018)
Theoretical Descriptors of Electrides
(American Chemical Society, 2018)
Non-Covalent Interactions in Molecular Crystals: Exploring the Accuracy of the Exchange-Hole Dipole Moment Model with Local Orbitals
(American Chemical Society, 2018)
A computational exploration of the crystal energy and charge carrier mobility landscapes of the chiral [6]helicene molecule
(Royal Society of Chemistry, 2018)
Density-functional description of alkalides: Introducing the alkalide state
(Royal Society of Chemistry, 2018)
The effect of electronic excitation on London dispersion
(NRC Research Press, 2018)