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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4 Pith papers cite this work. Polarity classification is still indexing.
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Five-state HEOM simulation of Y6 dimers identifies an aggregation-enabled intermolecular charge-transfer route to triplets that is absent in the monomer and shows Marcus theory fails on long-time yields.
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
A decomposition framework for dimer absorption spectra separates excitonic and charge-transfer contributions, revealing CT-induced broadening via energetic splitting rather than individual band widening, applied to a BPEA dimer.
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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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Approximating Hartree-Fock theory via an efficiently local reformulation
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
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Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA Dimer
A decomposition framework for dimer absorption spectra separates excitonic and charge-transfer contributions, revealing CT-induced broadening via energetic splitting rather than individual band widening, applied to a BPEA dimer.