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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12 Pith papers cite this work. Polarity classification is still indexing.
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First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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 reveal that hydrogen plays a central role in forming SiC2, the key precursor to silicon carbide nanodust in carbon-rich stars.
Classical fixed-charge force fields fail to reproduce asymmetric Ca2+ binding modes in integrin αVβ3, unlike QM/MM simulations.
WO3/C GDE produces H2O2 at 423-916 mg/L with ~70% efficiency and achieves full CIP removal in 90 min via photoelectro-Fenton with 66% TOC mineralization.
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.
Review summarizing theoretical foundations, recent algorithmic advances, open-shell singlet treatments, transition properties, and applications of orbital-optimized DFT to Rydberg, charge-transfer, and core excitations.
citing papers explorer
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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.
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Theoretical determination of the binding energies of methanol and related species onto amorphous solid water ice
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.
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The Significant Role of Hydrogen in the Formation of Silicon Carbide in Evolved Stars
Experiments reveal that hydrogen plays a central role in forming SiC2, the key precursor to silicon carbide nanodust in carbon-rich stars.
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Rotational Spectroscopy as a Tool to Study Vibration-Rotation Interaction: Investigations of $^{13}$CH$_3$CN and CH$_3$$^{13}$CN up to $v_8 = 2$ and a Search for $v_8 = 2$ Transitions toward Sagittarius B2(N)
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.