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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UNVERDICTED 5representative citing papers
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
First-principles simulations find denser hydrogen at planetary conditions, implying lower bulk metallicity for Jupiter.
Electron capture at zigzag edges stabilizes armchair GNRs, eliminates spin polarization in the ground state, and induces Fermi level pinning with valence and conduction band slopes of approximately 0.1 and 0.9.
Cooling rate controls whether 10OS5 forms glass or crystallizes into conformationally disordered Cr1/Cr2 phases whose cold-crystallization energy output can be tuned by thermal history.
citing papers explorer
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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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Accurate and scalable exchange-correlation with deep learning
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
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A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models
First-principles simulations find denser hydrogen at planetary conditions, implying lower bulk metallicity for Jupiter.
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Electron enrichment of zigzag edges of armchair-oriented graphene nano-ribbons increases their stability and induces pinning of Fermi level
Electron capture at zigzag edges stabilizes armchair GNRs, eliminates spin polarization in the ground state, and induces Fermi level pinning with valence and conduction band slopes of approximately 0.1 and 0.9.
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Competing crystallization pathways and cold crystallization kinetics in 10OS5 liquid crystal
Cooling rate controls whether 10OS5 forms glass or crystallizes into conformationally disordered Cr1/Cr2 phases whose cold-crystallization energy output can be tuned by thermal history.