First interstellar detection of HNSO with column density (8 ± 1)×10^13 cm^{-2} and abundance ~6×10^{-10} relative to H2, proposed to form via NSO + H on icy grains.
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Becke, Density‐functional thermochemistry
13 Pith papers cite this work. Polarity classification is still indexing.
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DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
Inverted-mode STM achieves controlled C2 donation to pre-patterned sites on hydrogenated Si(100), enabling single-site, multi-site, and stepwise polyyne assembly.
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.
ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
An adaptive damping and DIIS protocol stabilizes QmDFT embedding with hybrid functionals on 10 PAHs, yielding LDA agreement with FCI for ground states and B3LYP agreement with experimental gaps while bypassing explicit excited-state computations.
DFT-derived binding energy distributions for methanol and photolysis products on ASW ice, integrated into astrochemical models, demonstrate sensitivity of radical abundances to BE calculation methods.
Experiments identify acenaphthene derivatives from C11H9+ reactivity with methylated naphthalenes and link them to efficient formation of acenaphthylene-like species in cold clouds.
Experiments reveal that hydrogen plays a central role in forming SiC2, the key precursor to silicon carbide nanodust in carbon-rich stars.
The designed ternary liquid crystal mixture stabilizes a broad antiferroelectric SmC_A* phase, vitrifies the hexatic SmX_A* phase, and shows evidence of altered molecular organization between SmC* and SmC_A* phases based on X-ray, dielectric, and calorimetric data.
New spectroscopic measurements of 13CH3CN and CH3^13CN up to v8=2 yield precise l-component energy spacings of 22.93 and 21.79 cm^{-1} from perturbations and enable targeted searches in star-forming regions.
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.
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Discovery of thionylimide, HNSO, in space: the first N-, S- and O-bearing interstellar molecule
First interstellar detection of HNSO with column density (8 ± 1)×10^13 cm^{-2} and abundance ~6×10^{-10} relative to H2, proposed to form via NSO + H on icy grains.