Generalization of ARH Hessian formalism to RO-SCF in DFT unifies implementations and shows superior convergence on iron-sulfur clusters and avoidance of higher-energy minima in two-determinant calculations.
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2 Pith papers cite this work. Polarity classification is still indexing.
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2026 2verdicts
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Hydrogen tunneling makes H-abstraction reactions by C2H, OH, and CN competitive in TMC-1 despite low individual rates, affecting aromatic abundance predictions.
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Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory
Generalization of ARH Hessian formalism to RO-SCF in DFT unifies implementations and shows superior convergence on iron-sulfur clusters and avoidance of higher-energy minima in two-determinant calculations.
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The impact of hydrogen atom tunneling on aromatic chemistry in TMC-1
Hydrogen tunneling makes H-abstraction reactions by C2H, OH, and CN competitive in TMC-1 despite low individual rates, affecting aromatic abundance predictions.