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Imazapic is an acetolactate synthase-inhibiting herbicide labeled for weed control in pastures, rangeland, and noncrop areas. Field research was conducted in Knoxville, TN, USA, during 2020 and 2021 to evaluate the tolerance of four hybrid bermudagrass (Cynodon dactylon × Cynodon transvaalensis Burtt Davy) cultivars to applications of imazapic for growth suppression. Separate experiments were conducted on 'TifTuf', 'Tifway', 'Tahoma 31', and 'Latitude 36' hybrid bermudagrass. Experiments included plots (1.5 m2) arranged in a randomized complete block design with four replications and were repeated. Treatments were applied 14 Aug 2020 and 6 Aug 2021, and were mixed with methylated seed oil. Imazapic rates were 0, 35, 52.5, 70, or 105 g·ha-1. Cultivar tolerance was assessed via visual ratings of turfgrass injury relative to untreated check plots. Normalized differential vegetation index data were collected on each date turfgrass injury was evaluated. Growth suppression was quantified via reductions in dry clipping weight after mowing. Hybrid bermudagrass injury increased with imazapic rate for all cultivars, and peak injury (> 30%) following all imazapic treatments occurred within 14 days. At the lowest imazapic rate (35 g·ha-1), injury was transient, with all hybrid bermudagrass cultivars fully recovered by 28 days. All rates of imazapic reduced hybrid bermudagrass dry clipping weight for 21 days for all cultivars. Further research is warranted to explore lower application rates than those tested in our study, in addition to determining tolerance and growth suppression of other turfgrass species commonly managed on golf courses. [ABSTRACT FROM AUTHOR]

While the many-body expansion (MBE) and counterpoise treatments are commonly used to mitigate the high scaling of accurate ab initio methods, researchers may need to piece together tools and scripts if their primary chosen software does not support targeted features. To further modular software in quantum chemistry, the arbitrary-order, multiple-model-chemistry, counterpoise-enabled MBE implementation from Psi4 has been extracted into an independent, lightweight, and open-source Python module, QCManyBody, with new schema underpinning, application programming interface, and software integrations. The package caters to direct users by facilitating single-point and geometry optimization MBE calculations backed by popular quantum chemistry codes through the QCEngine runner and by defining a schema for requesting and reporting many-body computations. It also serves developers and integrators by providing minimal, composable, and extensible interfaces. The design and flexibility of QCManyBody are demonstrated via integrations with geomeTRIC, OptKing, Psi4, QCEngine, and the QCArchive project. [ABSTRACT FROM AUTHOR]

We present an efficient implementation of the Obara-Saika algorithm for the computation of electron repulsion integrals that utilizes vector intrinsics to calculate several primitive integrals concurrently in a SIMD vector. Initial benchmarks display a 2-4 times speedup with AVX instructions over comparable scalar code, depending on the basis set. Speedup over scalar code is found to be sensitive to the level of contraction of the basis set, and is best for [ABSTRACT FROM AUTHOR]

The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations (‘magnetic moment densities’), are investigated for the Ln(COT)2− series. The densities are obtained from ab-initio calculations including spin–orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the ab-initio results. Analysis of magnetizations from ab-initio calculations may be useful in assisting research on single molecule magnets. [ABSTRACT FROM AUTHOR]

A computational experiment investigating the 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of molecules with unpaired electrons has been developed and implemented. This experiment is appropriate for an upper-level undergraduate laboratory course in computational, physical, or inorganic chemistry. The chemical shift range for paramagnetic systems differs substantially from the well-known range of diamagnetic compounds. Students carried out density functional theory calculations of the chemical shifts of an organic radical and a related closed-shell system. This simple exercise illustrated that a single unpaired electron may result in dramatically different chemical shifts. Organometallic systems were also considered. The chemical shifts of the closed shell molecule ferrocene were compared to those of vanadocene and nickelocene, which afford three and two unpaired electrons, respectively. A natural bonding orbital (NBO) analysis was employed to study the electronic structure of NiCp2. [ABSTRACT FROM AUTHOR]

Density functional theory (DFT) calculations of molecular g-tensors were implemented as a second derivative property within the two-component relativistic zeroth-order regular approximation (ZORA). g-tensors were computed for systems ranging from light atomic radicals to molecules with heavy d and f block elements. For comparison, computations were also performed with a ZORA first-order derivative approach and with a second derivative method based on the Pauli Hamiltonian. In each set of computations, Slater-type basis sets have been used. The new ZORA implementation allows for non-hybrid and hybrid DFT calculations. A comparison of the PBE non-hybrid and the PBE0 hybrid functional yielded mixed results for our test set. For the lanthanide complex $$[\hbox{Ce}(\hbox{DPA})_3]^{3-}$$ (DPA = pyridine-2,6-dicarboxylate), calculations of the g-tensor were used to estimate paramagnetic NMR pseudocontact shifts for protons and carbon atoms in the ligands. The results are in reasonable agreement with experimental data. [ABSTRACT FROM AUTHOR]

We are introducing a versatile computerized approach to model and simulate polymer tacticities using seven single-stage statistical models. The theory behind the models, e.g., Bovey's versus Price's, Bernoullian, 1st or 2nd order Markovian, enantiomeric types, and combinations thereof is explained. One of the models, "E-B gen", which can be used to produce four types of enantiomorphically controlled tacticities, and the pentad distribution for the model "E-M1" are reported here for the first time. The relations of chain-end controlled models to binary copolymerizations are discussed in detail, and equations for the conversion of tacticity based probabilities to reactivity ratios to obtain related n-ad distributions are presented. The models were applied to 20 polymers with exemplary tacticities found in the literature. A related software program ('Polytact') based on Microsoft's Excel has been designed to calculate all relevant characteristics of the polymer tacticity and to present them in graphical form in a user-friendly manner. The program can be used to produce graphs of the triad, pentad and sequence length distributions and a simulation of 50 monomer repeat units in the polymer for each of the seven models. One of the main intended uses of the program is to compare the computed n-ad distributions to those of experimental polymers obtained from NMR spectroscopy and to gain insight into the polymerization mechanisms. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

The field of computational molecular sciences (CMSs) has made innumerable contributions to the understanding of the molecular phenomena that underlie and control chemical processes, which is manifested in a large number of community software projects and codes. The CMS community is now poised to take the next transformative steps of better training in modern software design and engineering methods and tools, increasing interoperability through more systematic adoption of agreed upon standards and accepted best-practices, overcoming unnecessary redundancy in software effort along with greater reproducibility, and increasing the deployment of new software onto hardware platforms from in-house clusters to mid-range computing systems through to modern supercomputers. This in turn will have future impact on the software that will be created to address grand challenge science that we illustrate here: the formulation of diverse catalysts, descriptions of long-range charge and excitation transfer, and development of structural ensembles for intrinsically disordered proteins. [ABSTRACT FROM AUTHOR]

We present the second report of the association between antineutrophil cytoplasm antibodies (ANCA)-associated vasculitis with dermatomyositis (DM). A 47-year-old woman suddenly developed rapidly progressive renal failure in the context of (DM). The kidney biopsy showed focal and segmental necrotizing glomerulonephritis with crescent formation. Cyclophosphamide treatment was commenced resulting in a significant recovery of kidney function and maintenance of recovery at 6 months. Although the pathophysiology is unknown, we hypothesize that CD8-T-deficient cells and MPO+ neutrophils in the DM lesions play an important role in the disease process. [ABSTRACT FROM PUBLISHER]