Journal of Molecular Modeling

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Integrated xTB and simplified Tamm–Dancoff analysis of composition-dependent electronic structure in GaInZnP/ZnSeyS1-y core/shell quantum dots with DFT and TDDFPT benchmarking

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1d ago

Abstract Context Alloyed core/shell quantum dots (QDs) provide a platform for composition-controlled modulation of electronic structure and optical response. Using an integrated extended tight binding (xTB) and simplified Tamm Dancoff approximation (sTDA) framework, a composition-defined GaInZnP/ZnSe y S 1-y core/shell QD series ( y = 0.00, 0.25, 0.50, 0.75, 1.00) revealed a distinctly nonlinear …

Atomic and Molecular Physics, and OpticsPhysical SciencesPhysics and AstronomySemiconductor Quantum Structures and Devices

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Earth and Planetary SciencesGeophysicsHigh-pressure geophysics and materialsPhysical Sciences

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Atomic and Molecular Physics, and OpticsPhysical SciencesPhysics and AstronomySpectroscopy and Quantum Chemical Studies

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2D Materials and ApplicationsMaterials ChemistryMaterials SciencePhysical Sciences

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