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Case Studies
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Quantum Materials
1. Generating Topological Insulators by Atomic Control of Sub-Structural Elements, US Patent App. No. 63/676,468
2. Inducing quantum phase transitions in nontopological insulators via atomic control of substructural elements, Physical Review B 108 (23), 235402
3. Strain-induced surface modalities in pnictogen chalcogenide topological insulators, Journal of Applied Physics 129 (1), 015304
4. First-principles modeling of binary layered topological insulators: Structural optimization and exchange-correlation functionals, Physical Review B 101 (8), 085140
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Metallurgy
1. Novel Al-X alloys with improved hardness, Materials & Design 192, 108699
2. Quasicrystal stability in complex aluminum alloys: Insights from first principles models on structural motifs in crystalline approximants, Scripta Materialia 222, 115046
3. First principles analysis of impurities in silicon carbide grain boundaries, Acta Materialia 221, 117421
4. Atomistic origins of Guinier-Preston zone formation and morphology in Al-Cu and Al-Ag alloys from first principles, Scripta Materialia 162, 235-240
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Functional Materials
1. Data-driven methods for discovery of next-generation electrostrictive materials, npj Computational Materials 8 (1), 251
2. Electronic and optical properties of zinc based hybrid organic-inorganic compounds, Materials Research Express 7 (3), 035701
3. Insight into point defects and impurities in titanium from first principles, npj Computational Materials 4 (1), 1-10
4. Soft phonon mode dynamics in Aurivillius-type structures, Physical Review B 96 (13), 134114