Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets.

We propose new approximate global multiplicative scaling factors for the DFT calculation of ground state harmonic vibrational frequencies using functionals from the TPSS, M06, and M11 functional families with standard correlation consistent cc-pVxZ and aug-cc-pVxZ (x = D, T, and Q), 6-311G split valence family, Sadlej and Sapporo polarized triple-ζ basis sets. Results for B3LYP, CAM-B3LYP, B3PW91, PBE, and PBE0 functionals with these basis sets are also reported. A total of 99 harmonic frequencies were calculated for 26 gas-phase organic and nonorganic molecules typically found in detonated solid propellant residue. Our proposed approximate multiplicative scaling factors are determined using a least-squares approach comparing the computed harmonic frequencies to experimental counterparts well established in the scientific literature. A comparison of our work to previously published global scaling factors is made to verify method reliability and the applicability of our molecular test set.

The potential for neonatal organ donation in a children's hospital.

OBJECTIVE: Neonatal organ donation does not occur in the UK. Unlike in other European countries, Australasia and the USA death verification/certification standards effectively prohibit use of neurological criteria for diagnosing death in infants between 37 weeks' gestation and 2 months of age and therefore donation after neurological determination of death. Neonatal donation after circulatory definition of death is also possible but is not currently undertaken. There is currently no specific information about the potential neonatal organ donation in the UK; this study provides this in one tertiary children's hospital. DESIGN: Retrospective mortality database, clinical document database and patient notes review. SETTING: Neonatal and Paediatric Intensive Care in a tertiary children's hospital. PATIENTS: Infants dying between 37 weeks' gestation and 2 months of age between 1 January 2006 and 31 October 2012. Potential assessed using current UK guidelines for older children and neonatal criteria elsewhere. RESULTS: 84 infants died with 45 (54%) identified as potential donors. 34 (40%) were identified as potential donors after circulatory definition of death and 11 (13%) were identified as being theoretical potential donors after neurological determination of death. 10 (12%) were identified as unlikely donors due to relative contraindications and 39 (46%) were definitely not potential donors. CONCLUSIONS: With around 60 paediatric organ donors in the UK annually, there does appear significant potential for donation within the neonatal population. Reconsideration of current infant brain stem death guidelines is required to allow parents the opportunity of donation after neurological determination of death, together with mandatory training in organ donation for neonatal teams, which will also facilitate donation after circulatory definition of death.

Prospective parental consent for autopsy research following sudden unexpected childhood deaths: a successful model.

BACKGROUND: Organ retention issues, recent changes in the Coroners' (Amendment) Rules 2005 and the Human Tissue Act have resulted in pessimism regarding prospective consent for paediatric autopsy research in the UK. OBJECTIVES: To examine the feasibility and acceptability of a prospective telephone consenting model for post-mortem magnetic resonance (MR) imaging research in HM Coroners' cases. DESIGN: Following each autopsy referral from the HM Coroner, permission to contact the family for research was requested. A family liaison sister, with experience in dealing with bereaved families, then contacted the parents by telephone, explained the study and obtained oral, and then written consent for post-mortem imaging. SETTING: London and an area south of London. RESULTS: Of 76 eligible HM Coroners' cases referred during the study period, permission to contact parents (provided by the HM Coroners' Office) was obtained for only 32 cases (42%). The research sister contacted 32 parents during the study period of whom 31 (96.8%) gave oral research consent. "Helping other parents in the future" and "the importance of post-mortem research" were the main reasons for parents wanting to participate in research. CONCLUSIONS: Prospective consenting for HM Coroners' cases for research is feasible in children, and can be done ethically by parental consenting via telephone contact before autopsy by appropriately trained staff. However, close co-ordination between mortuary staff, HM Coroners, research staff and medical staff is required. This model may be useful in performing post-mortem research in HM Coroners' cases and in developing paediatric tissue and brain banks in the UK.

Trust management creates suspicion.

At a time when nothing seems to be sacred, the article 'The human factor' in the Right to Nurse campaign section was an eye-opener.

Back pain during pregnancy and labor.

A retrospective study of 400 pregnancies and deliveries was undertaken by interview of 170 consecutive female patients presenting to five chiropractic offices in the Niagara Peninsula. Back pain was reported during 42.5% (170) of the pregnancies and 44.7% (179) of the deliveries. There was a statistically significant association between back pain during the two events (p less than .001). Of the 170 pregnancies with reported back pain, 72% (122) also reported back labor. A subsample of 170 painful pregnancies was divided into those that had received manual manipulation and those that had not. The treated group experienced less pain during labor (p less than .001).

Use of nonprofessional volunteers with pregnant teenagers.

The future funding needs of perinatal programs for teenagers should motivate adolescent clinics to make creative use of nonprofessional volunteers. When adequately trained and supervised, volunteers can perform meaningful tasks with high-risk teenage patients. In this program, volunteer involvement not only has extended the staff's capacity to counsel effectively and to educate pregnant adolescents but also has augmented the program's effectiveness by providing rewards to reinforce patient compliance with nutrition and weight control. This paper provides some guidelines to medical professional who want to improve the volunteer efforts of other adolescent pregnancy programs. Such perinatal services must begin to capitalize on the resources of the volunteer sector if such programs are to continue and eventually expand to meet the needs of the pregnant teenager.

Interaction between debrisoquine and phenylephrine in man.

1 The interaction between phenylephrine and debrisoquine was studied using normal and hypertensive human volunteers, measuring blood pressure, pulse rate and pupil diameter. Single doses of phenylephrine were given before, during and after a short course of debrisoquine treatment. 2 The circulatory effects of phenylephrine are potentiated by debrisoquine; in a few subjects this potentiation was marked and a potential hazard. 3 Limited deductions could be made about the effects of debrisoquine on baroceptor responses and adrenergic mechanisms.