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Abstract We present measurements of volatile organic compounds (VOCs) and other trace gases taken in Salt Lake City, Utah in August and September 2022. As part of the Salt Lake regional Smoke, Ozone and Aerosol Study (SAMOZA), 35 VOCs were measured with two methods: a proton‐transfer‐reaction time‐of‐flight mass spectrometer (PTR‐ToF‐MS) and 2,4‐dinitrophenylhydrazine (DNPH) cartridges analyzed by high‐performance liquid chromatography (HPLC). Over two months, the total measured VOCs averaged 32 ± 24 ppb (mean ± standard deviation) with the hourly maximum at 141 ppb, and the total calculated OH reactivity averaged 3.7 ± 3.0 s⁻¹(maximum at 20.7 s⁻¹). Among them, methanol and ethanol were the most abundant VOCs, making up 42% of the ambient mixing ratio. Isoprene and monoterpenes contributed 25% of the OH reactivity from VOCs, while formaldehyde and acetaldehyde made up another 30%. The positive matrix factorization analysis showed 5 major sources of VOCs, with 32% of abundance being attributed to secondary production/biogenic sources, 44% from the combination of traffic and personal care products, 15% from industrial solvent use, and the rest from biomass burning (10%). Moderate smoke‐impacted days elevated various hazardous air pollutants (HAPs) on average by 45%–217% compared to smoke‐free days. The ratio of OH reactivity from NO_xto that from VOCs showed that ozone production was mostly VOC‐limited throughout the campaign, consistent with our modeling study. VOCs and NO_xboth showed increased OH reactivity due to smoke influence. NO_xfeatured increased reactivity on weekdays compared to weekends, an effect not shown for VOC reactivity during SAMOZA. 

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures. 

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol⁻¹at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.