Maximally localized generalized Wannier functions for composite energy bands

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• Implementation and application of a DFT + U + V approach within the all-electron FLAPW method

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• Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes

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• Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes

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• Hubbard U parameters for transition metals from first principles

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• How to Identify Lone Pairs, Van der Waals Gaps, and Metavalent Bonding Using Charge and Pair Density Methods: From Elemental Chalcogens to Lead Chalcogenides and Phase‐Change Materials

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• Universality of Abelian and non-Abelian Wannier functions in generalized one-dimensional Aubry-André-Harper models

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• Changes of Structure and Bonding with Thickness in Chalcogenide Thin Films

  2020 Advanced Materials article Materials Science 2D Materials and Applications Open access

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• The interplay between Peierls distortions and metavalent bonding in IV–VI compounds: comparing GeTe with related monochalcogenides

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17 results