Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems

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Livestock Bedding Effects on Two Species of Parasitoid Wasps of Filth Flies

Choice of livestock bedding has been shown to affect density of filth fly maggots. Here, laboratory experiments indicate that bedding type can also affect natural enemies of the flies, specifically the parasitoid wasps Spalangia endius Walker and Urolepis rufipes (Ashmead) (Hymenoptera: Pteromalidae) parasitizing a natural host, the house fly Musca domestica L. (Diptera: Muscidae) . For both parasitoid species, when females parasitized hosts under bedding, cedar shavings resulted in fewer parasitoids compared with pine shavings, but pine shavings did not differ from wood pellets and corn cob pellets. In the absence of exposure to hosts, longevity of adult females was reduced in cedar shavings compared with pine shavings and pellets. In contrast to the effects on parasitization and on adult survival, shavings treatment had no significant effect on the number of parasitoids or flies that emerged when hosts were not exposed to shavings until after parasitization

Choline Chloride Eutectics: Low Temperature Applications

Deep eutectic solvents (DESs) have a lower melting point than each of their individual components due to ion dipole interactions or hydrogen bonding. Traditionally, DES are used for processing metals through plating and have many synthesis applications. DES are able to be substituted for hazardous solvents that are traditionally used for metal plating and synthesis. This, along with many other advantageous properties, appear promising for the use of DESs as solvents or for use in electrochemical systems, particularly at low temperatures. Choline chloride:propylene glycol was a novel DES synthesized and analyzed for its properties, including melting point, viscosity, conductivity, heat capacity, and heat of fusion. A 1:5 ratio of choline chloride: propylene glycol was found to be most promising at low temperatures based on these results

To catalyze or not to catalyze: elucidation of the subtle differences between the hexameric capsules of pyrogallolarene and resorcinarene

The closely related, self-assembled resorcinarene and pyrogallolarene capsules display contrasting and puzzling encapsulation behaviors. Herein, we elucidate the reasons for these differences by combining experimental studies and DFT calculations. Furthermore, we report that, in contrast to the resorcinarene capsule, the pyrogallolarene derivative is not capable of catalyzing reactions with cationic transition states. The molecular mechanisms responsible for these observations are probed in detail

LOWER LIMB LANDING BIOMECHANICS ON NATURAL AND FOOTBALL TURF

The aim of the study was to investigate variation in lower limb kinematics during jump landings on natural (NT) and artificial Football Turf (FT). One footballer performed 30 single leg jump landings, following a ball heading movement on NT and FT and immediately continued into a two-step forward run. Landing limb kinematics were recorded (200Hz) using CODA™ and cluster markers. There were similar knee and ankle touchdown kinematics and differing joint angle profiles throughout. FT landings showed greater knee flexion, adduction and internal rotation and reduced ankle eversion. During early impact, the ankle showed a tendency for greater plantar-flexion and inversion using FT compared to NT. These observations highlight a potential for altered lower limb kinematics on NT and FT which may be exaggerated during more demanding tasks and warrant further investigation

Sexual Size and Shape Dimorphism in Three Species of Parasitoid Wasps with Burrowing Females: Spalangia endius, Spalangia nigroaenea, and Spalangia nigra (Hymenoptera: Pteromalidae)

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.The parasitoid wasps Spalangia endius Walker, Spalangia nigroaenea Curtis, and Spalangia nigra Latrielle (Hymenoptera: Pteromalidae) develop on filth fly pupae. Females burrow through decaying organic matter and parasitize hosts; whereas, at least in S. endius, males tend to stay above ground searching for mates. Both sexes lack obvious digging morphology such as enlarged forelegs and are not known to exhibit physical aggression. Size data were obtained from specimens from Illinois field-collected hosts for all three species and from a Florida laboratory colony for S. endius. The degree of sexual size dimorphism varied with body part and species, but the direction of bias was consistent between the field and laboratory specimens of S. endius. Females had wider abdomens in S. nigroaenea and S. nigra (not measured in S. endius). In all three species, females had longer heads than males, both in absolute size and relative to width. The latter is referred to as narrowness. Forewings were significantly narrower in females compared with in males for both S. endius and S. nigroaenea. Thorax narrowness was either greater in males (S. endius) or was not significantly different between the sexes (S. nigroaenea and S. nigra). Patterns of sexual size dimorphism seem consistent with females’ need to store eggs and burrow. For all three species, there was overlap between males and females in all body parts measured. Thus, these size measurements will be unreliable to differentiate the sexes. Size ratios also overlapped

Benchmarking the performance of time-dependent density functional theory methods on biochromophores

Quantum chemical calculations are important for elucidating light-capturing mechanisms in photobiological systems. The time-dependent density functional theory (TDDFT) has become a popular methodology because of its balance between accuracy and computational scaling, despite its problems in describing, for example, charge transfer states. As a step toward systematically understanding the performance of TDDFT calculations on biomolecular systems, we study here 17 commonly used density functionals, including seven long-range separated functionals, and compare the obtained results with excitation energies calculated at the approximate second order coupled-cluster theory level (CC2). The benchmarking set includes the first five singlet excited states of 11 chemical analogues of biochromophores from the green fluorescent protein, rhodopsin/bacteriorhodopsin (Rh/bR), and the photoactive yellow protein. We find that commonly used pure density functionals such as BP86, PBE, M11-L, and hybrid functionals with 20-25% of Hartree-Fock (HF) exchange (B3LYP, PBE0) have a tendency to consistently underestimate vertical excitation energies (VEEs) relative to the CC2 values, whereas hybrid density functionals with around 50% HF exchange such as BHLYP, PBE50, and M06-2X and long-range corrected functionals such as CAM-B3LYP, omega PBE, omega PBEh, omega B97X, omega B97XD, BNL, and M11 overestimate the VEEs. We observe that calculations using the CAM-B3LYP and omega PBEh functionals with 65% and 100% long-range HF exchange, respectively, lead to an overestimation of the VEEs by 0.2-0.3 eV for the benchmarking set. To reduce the systematic error, we introduce here two new empirical functionals, CAMh-B3LYP and omega hPBE0, for which we adjusted the long-range HF exchange to 50%. The introduced parameterization reduces the mean signed average (MSA) deviation to 0.07 eV and the root mean square (rms) deviation to 0.17 eV as compared to the CC2 values. In the present study, TDDFT calculations using the aug-def2-TZVP basis sets, the best performing functionals relative to CC2 are omega hPBE0 (rms = 0.17, MSA = 0.06 eV); CAMh-B3LYP (rms = 0.16, MSA = 0.07 eV); and PBE0 (rms = 0.23, MSA = 0.14 eV). For the popular range-separated CAM-B3LYP functional, we obtain an rms value of 0.31 eV and an MSA value of 0.25 eV, which can be compared with the rms and MSA values of 0.37 and -0.31 eV, respectively, as obtained at the B3LYP level.Peer reviewe

Veteran and Provider Satisfaction with a Home-Based Telerehabilitation Assessment for Wheelchair Seating and Mobility

The objective of this project was to measure Veteran and provider satisfaction with a home-based telerehabilitation assessment for wheelchair seating and mobility. Forty-three Veterans were seen remotely at their place of residence by a provider, using a VA Video Connect synchronous videoconferencing system. Veteran and provider satisfaction were collected using the Telerehabilitation Questionnaire (TRQ). Mean individual TRQ scores for both Veterans and providers were significantly higher than the scale midpoint of 3.5. Veterans had higher scores than providers for five individual items on the TRQ. Higher scores by Veterans on the technology and quality and clarity of the video and audio likely correspond to the differences in environmental settings in which the visit occurred for the Veteran compared with the provider. High satisfaction scores with the telerehabilitation assessments are likely attributed to the positive working relationship between the provider and the rehabilitation technician, who provided in-person technical support to the Veteran in the home during the wheeled mobility evaluation. Overall, the results indicate a high level of Veteran and provider satisfaction using telerehabilitation for wheelchair seating and mobility evaluations