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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First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
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SeQuant introduces a graph-theoretic tensor network canonicalizer for efficient symbolic manipulation and numerical evaluation of tensors over commutative and non-commutative rings, with support for noncovariant and nested tensors.
New criteria reveal VQE needs fault-tolerant quantum computers due to decoherence and QPE has exponentially suppressed success probability from orthogonality catastrophe in classical input states.
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
Active-space DEA-EOMCCSDT(4p-2h) and DIP-EOMCCSDT(4h-2p) methods match full high-level results for methylene, trimethylenemethane singlet-triplet gap, and DIPs of 23 atoms/molecules at reduced cost.
FNO truncation at 0.0025-0.001 cutoffs plus extrapolation from {0.005,0.0025} approximates quintuple contributions in CCSDTQ(5) for thermochemistry, with slower convergence for second-row compounds.
Hydrogen tunneling makes H-abstraction reactions by C2H, OH, and CN competitive in TMC-1 despite low individual rates, affecting aromatic abundance predictions.
SA-ADAPT reaches near-CASSCF accuracy for a multiconfigurational surface chemistry benchmark using far fewer operators than SA-fUCCSD, with a modified selection scheme speeding convergence.
Suppressed quantum chaos at the transition state enhances tunneling in H3+ and H5+ formation, quantified by a new fragility index derived from adiabatic gauge potential slopes.
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
RI-CC2 simulations of pyrazine internal conversion match the experimental 22 fs decay time, identify Q9a and Q8a modes as drivers, and show the dark A1u state participates actively.
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.
Fermion mappings combined with Z2 tapering and frozen-core approximations reduce qubit counts by up to 50%, gate counts by up to 27.5x, and Pauli strings by up to 2.75x for VQE on small molecules.
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.
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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.