11 citations · 32 across the 18 of their papers we have counts for
29 papers
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>…
A first-principles theoretical study on two-dimensional MX and MX metal halides: bandgap engineering, magnetism, and catalytic descriptors
Yu-Hsiu Lin, Daniel Maldonado-Lopez, Jose L. Mendoza-Cortes
Metal halides, particularly MX and MX compounds (where M represents metal elements and X = F, Cl, Br, I), have attracted significant interest due to their diverse electronic an…
Enhanced activity in layered-metal-oxide-based oxygen evolution catalysts by layer-by-layer modulation of metal ion identity
Ran Ding, Daniel Maldonado-Lopez, Jacob E. Henebry +2
Few-layered potassium nickel and cobalt oxides show drastic differences in catalytic activity based on metal ion preorganization. Uniform compositions $[(\mathrm{CoO}_2/\mathrm{K})…
Terahertz control of surface topology probed with subatomic resolution
Vedran Jelic, Stefanie Adams, Daniel Maldonado-Lopez +4
Light-induced phase transitions offer a method to dynamically modulate topological states in bulk complex materials. Yet, next-generation devices demand nanoscale architectures wit…