31 citations · 120 across the 25 of their papers we have counts for
4 papers · 1 filter
Fully Automated Wannier Disentanglement via Projectability Selection in Gaussian and Augmented Plane-Wave Frameworks
William P. Comaskey, Jose L. Mendoza-Cortes
Constructing the frozen manifold for entangled bands requires balancing exact reproduction of the target bands with sufficient variational freedom to build a well-localized subspac…
Can Strain or Anion Interchange Make an Unstable Structure Stable? Energetics, Lattice Dynamics and Strain-Tunable Band Gaps of Lithium Chalcohalide Antiperovskites (Li) and their Anion Interchange Variants (Li)
Ismail A. Buliyaminu, Ehsan Gowdini, Phillip Duxbury +1
Lithium chalcohalide antiperovskites are a promising, non-toxic alternative to lead halide perovskites, with potential as solid electrolytes for Li-ion batteries. we computationall…
How Does Intercalation Reshape Layered Structures? A First-Principles Study of Sodium Insertion in Layered Potassium Birnessite
Adriana Lee Punaro, Daniel Maldonado-Lopez, Jorge L. Cholula-Díaz +2
This study presents a first-principles study at the level of hybrid-level density functional theory of the sodium intercalation process in a layered potassium birnessite (a layered…
Ferrocene-functionalized covalent organic framework exceeding the ultimate hydrogen storage targets: a first-principles multiscale computational study
Marcus Djokic, Jose L. Mendoza-Cortes
The development of efficient hydrogen storage materials is crucial for advancing the hydrogen economy and meeting the U.S. Department of Energy's targets of 6.5 wt% and 50 g H<sub>…