Develops and implements a unified collinear/non-collinear formalism in four-component Dirac-Kohn-Sham theory with G-spinors, benchmarked on open-shell hydrides and showing improved H2 dissociation behavior.
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2 Pith papers cite this work. Polarity classification is still indexing.
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2026 2verdicts
UNVERDICTED 2representative citing papers
QM/MM simulations find that Glu-to-Asp mutation raises the catalytic barrier in CviUPO while Cys-to-His lowers it but may shift the enzyme toward peroxidase behavior.
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A unified formalism for collinear and non-collinear approaches in the four-component Dirac-Kohn-Sham theory based on G-spinors
Develops and implements a unified collinear/non-collinear formalism in four-component Dirac-Kohn-Sham theory with G-spinors, benchmarked on open-shell hydrides and showing improved H2 dissociation behavior.
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Computationally guided modifications of CviUPO to improve catalytic activity
QM/MM simulations find that Glu-to-Asp mutation raises the catalytic barrier in CviUPO while Cys-to-His lowers it but may shift the enzyme toward peroxidase behavior.