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20232026
most citedExploratory Data Science on Supercomputers for Quantum Mechanical Calculations

2 citations · 3 across the 6 of their papers we have counts for

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cond-mat.mtrl-sci2026

Band Structure Modulation of ZrO2 Nanoparticles for Control of CO Adsorption Properties: A Combined Density Functional Theory - Density Functional Tight Binding Study

Kexin Chen, William Dawson, Aulia Sukma Hutama +4

We present a combined density functional theory (DFT) and density functional tight binding (DFTB) study of zirconia (ZrO2) nanoparticles of experimentally relevant sizes of several…