Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin-Spin Coupling Constants.

Traditional nuclear magnetic resonance (NMR) calculations typically treat systems with a Born-Oppenheimer-derived electronic wave function that is solved for a fixed nuclear geometry. One can numerically account for this neglected nuclear motion by averaging over property values for all nuclear geometries with a vibrational wave function and adding this expectation value as a correction to an equilibrium geometry property value. Presented are benchmark coupled-cluster singles and doubles (CCSD) vibrational corrections to spin-spin coupling constants (SSCCs) computed at the level of vibrational second-order perturbation theory (VPT2) using the vibrational averaging driver of the CFOUR program.

A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for -Tetrasubstituted -Phenylenediamine Radical Cations.

A test set of -tetrasubstituted -phenylenediamines are experimentally explored using ESR (electron spin resonance) spectroscopy and analysed from a computational standpoint thereafter. This computational study aims to further aid structural characterisation by comparing experimental ESR hyperfine coupling constants (hfccs) with computed values calculated using ESR-optimised "J-style" basis sets (6-31G(d,p)-J, 6-31G(d,p)-J, 6-311++G(d,p)-J, pcJ-1, pcJ-2 and cc-pVTZ-J) and hybrid-DFT functionals (B3LYP, PBE0, TPSSh, ωB97XD) as well as MP2. PBE0/6-31g(d,p)-J with a polarised continuum solvation model (PCM) correlated best with the experiment, giving an 2 value of 0.

Family support role in hospital rapid response teams: a scoping review.

Objective: The objective of this review was to identify and understand the primary research investigating the family support role in hospital rapid response teams.

Introduction: Individual studies have described the benefits of providing emotional and psychosocial support to family members of a person receiving emergency medical care from a rapid response team in a hospital setting. To the authors' knowledge, there are no studies that have identified and described these studies together.

The family support role in hospital rapid response teams: a scoping review protocol.

Objective: The objective of this review is to identify and understand how a family support role has been delivered in rapid response teams in hospital settings.

Introduction: A family support role in a hospital rapid response team is a designated position that is responsible for supporting the family members of people being medically attended to during a hospital rapid response. Support may include the provision of guidance to the family regarding a hospital procedure, support whilst witnessing the rapid response, or assisting the family to process their emotional response.

Improved Perinatal Mortality in Twins--Changing Practice and Technologies.

Objective: We set out to examine rates of perinatal mortality in twin pregnancies over a 17-year study period. Changes in mode of delivery were also examined as well as causes of death in twin mortalities.

Study Design: This retrospective cohort study was performed at three large tertiary referral centers from 1996 to 2012.

Soft tissue releases, bone preservation and patient outcome following revision of the oldest total knee replacement.

The patient had a total knee replacement for arthritis secondary to Stills disease performed 35 years earlier, with 20 years of good function followed by 15 years of progressively worsening knee pain. A revision was completed, which improved the patient's quality of life and objective knee scores, with an increase in Oxford Knee Score from 22 to 42 and American Knee Society Score from 76 to 170. We discuss the technical aspects in revising this knee replacement, which is the oldest that we are aware of.

Phylogenetic relationships amongst Chloromyxum Mingazzini, 1890 (Myxozoa: Myxosporea), and the description of six novel species from Australian elasmobranchs.

Six novel species of Chloromyxum Mingazzini, 1890 are described using a whole evidence approach combining morphometric and molecular data, together with features of their biology. Elasmobranchs were collected in Australian waters, from the Great Barrier Reef, Queensland, off Lizard and Heron Islands; from Moreton Bay, southeast Queensland; off Hobart, Tasmania; and from the Tamar River, Launceston, Tasmania. The novel species proposed here are: Chloromyxum hemiscyllii n.

Morphological and genetic analysis of three new species of Ceratomyxa Thélohan, 1892 (Myxozoa: Myxosporea) from carcharhinid sharks off Australia.

Three new species of Ceratomyxa Thélohan, 1892 are described from the gall-bladders of two species of carcharhinid sharks collected off Heron and Lizard Islands on the Great Barrier Reef, Australia. Ceratomyxa carcharhini n. sp.

Oxytocin bolus versus oxytocin bolus and infusion for control of blood loss at elective caesarean section: double blind, placebo controlled, randomised trial.

Objectives: To determine the effects of adding an oxytocin infusion to bolus oxytocin on blood loss at elective caesarean section.

Design: Double blind, placebo controlled, randomised trial, conducted from February 2008 to June 2010.

Setting: Five maternity hospitals in the Republic of Ireland.

First taxonomic description of multivalvulidan myxosporean parasites from elasmobranchs: Kudoa hemiscylli n.sp. and Kudoa carcharhini n.sp. (Myxosporea: Multivalvulidae).

Myxosporean parasites are significant parasites of fishes not only for their apparent high diversity but also for their potential impact on fish health and/or marketability. Regardless, our knowledge of most myxosporeans, especially those found in elasmobranch hosts, is superficial. A study of multivalvulidan diversity in a range of elasmobranchs from Queensland, Western Australia and the Northern Territory (Australia) was conducted to address this knowledge gap.

A comparison of the long gamma nail with the sliding hip screw for the treatment of AO/OTA 31-A2 fractures of the proximal part of the femur: a prospective randomized trial.

Background: Controversy exists with regard to whether to treat AO/OTA 31-A2 fractures of the proximal part of the femur with an intramedullary device or an extramedullary device. A prospective, randomized, controlled trial was performed to compare the outcome of treatment of these unstable fractures of the proximal part of the femur with either a sliding hip screw or a long gamma nail.

Methods: Two hundred and ten patients presenting with an AO/OTA 31-A2 fracture of the proximal part of the femur were randomized, at the time of admission, to fixation with use of either a long gamma nail or a sliding hip screw.

Atherogenic dyslipidemia--a medical underwriter's iceberg.

Life insurance medical underwriters assess cardiovascular risk by applying versions of cholesterol guidelines that were written in the early 1980s, when people were not obese, triglyceride levels were lower, and the low-density lipoprotein particles carried 95% of the cholesterol ester. Today in 2010, 30% of the population is obese, triglyceride levels are higher, HDL-C levels are lower, and LDL-P may carry as little as 60% of the circulating cholesterol ester. Applicants with cardiometabolic risk have an atherogenic dyslipidemia, which is characterized by a normal LDL-C, numerous small LDL-particles, mildly elevated triglycerides, and a depressed level of HDL--and a markedly increased risk of coronary artery disease.

The science of lipidology impacts underwriting and improves mortality.

Substantial change in how we think about lipids and atherosclerosis is on the afoot. Discoveries in lipidology are changing the relative importance of commonly used lipid markers, and indentifying new lipid markers for premature disease, new targets for treatment, and new treatment regimens. These advances in lipid science will definitely change clinical practice.

Medical students' attitudes towards abortion: a UK study.

Background: There is little research into medical students' or doctors' attitudes to abortion, yet knowing this is important, as policy makers should be aware of the views held by professionals directly involved in abortion provision and changing views may have practical implications for the provision of abortion in the future.

Methods: We surveyed 300 medical students about their views on abortion, their beliefs about the status of the fetus and the rights of the mother, their attitude towards UK law and their willingness to be involved in abortion provision as qualified doctors.

Results: 62% of medical students were pro-choice, 33% pro-life and 7% undecided.

Broken bones and fractures - an audit of patients' perceptions.

Introduction: 'Have I got a fracture or a break doctor?' remains a commonly posed question in fracture clinics, suggesting that patients frequently feel a 'fracture' and a 'break' are two separate entities. This apparent misconception amongst fracture clinic patients may result in confusion and occasionally anger that doctors appear to have inconsistent views on the severity of their injury. Compliance and outcome of patient care can also be affected by poor communication.

Perinatal factors influencing survival in extremely low-birthweight infants.

The majority of deaths in normally formed infants occur in extremely low birth weight infants (< 1000 g). Survival rates for these infants have improved greatly but still vary from centre to centre and accurate local outcome figures are important for counselling parents and upholding standards of care. In the Rotunda Hospital, Dublin, over the 6 year period from 1 January 1990 to 31 December 1995, there were 34 474 deliveries over 500 g birthweight.

Fixed or mobile bearing unicompartmental knee replacement? A comparative cohort study.

Unicompartmental knee replacement (UKR) for anteromedial osteoarthritis is a well-established technique. Numerous clinical outcome studies demonstrate good medium and long-term results. The aim of this prospective study was to compare the complications and short-term clinical outcome of the St.

Maturational and maintenance effects of testosterone on terminal axon density and neuropeptide expression in the rat vas deferens.

Testosterone causes growth of many pelvic ganglion cells at puberty and their maintenance during adulthood. Here we have focused on two populations of pelvic ganglion cells that project to the rat vas deferens: noradrenergic neurons that innervate the smooth muscle and synthesize neuropeptide Y, and cholinergic neurons that primarily innervate the mucosa and contain vasoactive intestinal peptide. We have assessed the muscle innervation after pre- or postpubertal castration, using immunohistochemistry to determine axon density and radioimmunoassay to quantify levels of neuropeptides in tissue extracts.

Sustaining olfaction at low salinities: mapping ion flux associated with the olfactory sensilla of the blue crab Callinectes sapidus.

To test the hypothesis of a diffusion-generated, ionic/osmotic microenvironment within the olfactory sensilla (aesthetascs), flux gradients of Ca(2+) and K(+) associated with the external surfaces of these sensilla were spatially mapped using self-referencing, ion-selective microelectrodes. Blue crabs (Callinectes sapidus) acclimated to low-salinity conditions (15% sea water and fresh water) showed a net efflux of ions from the aesthetascs. The region of maximum flux associated with each aesthetasc conformed to that predicted from structural data and corresponded to the permeable region of the cuticle separating the olfactory dendrites from the external environment.

Sustaining olfaction at low salinities: evidence for a paracellular route of ion movement from the hemolymph to the sensillar lymph in the olfactory sensilla of the blue crab Callinectes sapidus.

Evidence reported previously suggests that in low-salinity conditions the integrity of the olfactory dendrites of the blue crab is sustained by a diffusion-generated ionic microenvironment within the aesthetascs. Diffusion of ions from the hemolymph to the sensillar lymph is proposed to maintain this microenvironment. In this study, using lanthanum as an electron-dense marker of extracellular fluid space, we find morphological evidence for paracellular continuity between the hemolymph and the sensillar lymph.