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.
citing papers explorer
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Polaron Transport in TiO$_{2}$ from Machine Learning Molecular Dynamics
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.
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Atomically precise mechanosynthesis of carbon structures on hydrogenated Si(100) by inverted-mode STM
Inverted-mode STM achieves controlled C2 donation to pre-patterned sites on hydrogenated Si(100), enabling single-site, multi-site, and stepwise polyyne assembly.
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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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Open-shell frozen natural orbital approach for quantum eigensolvers
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.
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QmDFT for Polycyclic Aromatics: Balancing Embedding Ground-State Fidelity and Experimental Gap Estimation
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.
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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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Acenaphthene Derivatives as Signatures of C$_{11}$H$_9^+$ Reactivity with Methylated Naphthalenes
Experiments identify acenaphthene derivatives from C11H9+ reactivity with methylated naphthalenes and link them to efficient formation of acenaphthylene-like species in cold clouds.
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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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Ternary liquid crystalline mixture showing broad antiferroelectric smectic C$_A$* and glassy hexatic smectic X$_A$* phases
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.
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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.
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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.