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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A quantics tensor train solver resolves the Gross-Pitaevskii equation across seven orders of magnitude in length scale in one dimension and on grids larger than a trillion points in two dimensions.
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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.
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Solving the Gross-Pitaevskii equation on multiple different scales using the quantics tensor train representation
A quantics tensor train solver resolves the Gross-Pitaevskii equation across seven orders of magnitude in length scale in one dimension and on grids larger than a trillion points in two dimensions.