FMO-xTB implements FMO2 and FMO3 expansions with GFN1-xTB including analytic gradients, achieving near-linear scaling and high accuracy on benchmarks like water clusters, organic aggregates, polyalanine, and B-DNA.
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BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
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Asymmetric Planar-to-Dewar Isomerisation in BN-Doped Naphthalene: Mechanistic Implications for Molecular Solar Thermal Storage
BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.