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.
Lu, A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn, J
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High-throughput xTB screening of 747 experimental TADF molecules identifies D-A-D architectures and 50-90° torsional angles as favorable for small ΔE_ST, plus 127 candidates meeting ΔE_ST < 0.1 eV and f > 0.1.
Semi-empirical simulations show ionized glyphosate adsorbs more strongly to single-walled carbon nanotubes than the neutral form, with potential for environmental remediation.
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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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Data-Driven Design Rules for TADF Emitters from a High-Throughput Screening of 747 Molecules
High-throughput xTB screening of 747 experimental TADF molecules identifies D-A-D architectures and 50-90° torsional angles as favorable for small ΔE_ST, plus 127 candidates meeting ΔE_ST < 0.1 eV and f > 0.1.
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Computational study of interactions between ionized glyphosate and carbon nanotube: An alternative for mitigating environmental contamination
Semi-empirical simulations show ionized glyphosate adsorbs more strongly to single-walled carbon nanotubes than the neutral form, with potential for environmental remediation.