The experiences of patients and carers in the daily management of care at the end of life

Background Home is the preferred location for most people with an advanced disease and at the end of life. A variety of care professionals work in community settings to provide support to this population. Patients and their spouses, who also care for them (spouse-carers), are rarely accompanied by these sources of support at all times, and have to manage independently between their contact with care professionals. Aim To explore how patients and spouse-carers manage their involvement with care professionals in the community setting. Method Interpretive phenomenology informs the design of the research, whereby 16 interviews were conducted with the patients and spouse-carers. Interviews were recorded and transcribed verbatim. Data were analysed using phenomenological techniques including template analysis. Findings Patients and spouse-carers were interdependent and both parties played a role in co-ordinating care and managing relationships with professional care providers. The patients and spouse-carers actively made choices about how to manage their situation, and develop and modify managing strategies based on their experiences. Conclusions When daily management is effective and care professionals acknowledge the dyadic nature of the patient and spouse-carer relationship, people have confidence in living with advanced disease

Perceptions of height, attractiveness, and power

The purpose of this study was to explore how perceptions of physical attractiveness and power changed based on an individual\u27s height and gender. Participants were 117 Rowan University students (53 males and 64 females, mean age = 20.9 years). Students were administered a packet that asked demographic data including their age, sex, height, weight, major, hometown, academic status, and marital status. Upon completion of this data, the students were asked to complete a packet where they viewed 10 target persons that varied in height and sex, then answered a series of questions about their perceptions of the target\u27s attractiveness and power. There was a positive relationship between the height of a male and how powerful he was perceived. Female power ratings were relatively constant, regardless of height. There was also a positive relationship between the height of females and their perceived physical attractiveness, attractiveness scores increased as height increased. Average height males were perceived as the most attractive, and shorter males were rated as least attractive. Tall males were seen as slightly less attractive than average height males

On the Intrinsically Low Quantum Yields of Pyrimidine DNA Photodamages: Evaluating the Reactivity of the Corresponding Minimum Energy Crossing Points

The low quantum yield of photoformation of cyclobutane pyrimidine dimers and pyrimidine-pyrimidone (6-4) adducts in DNA bases is usually associated with the presence of more favorable nonreactive decay paths and with the unlikeliness of exciting the system in a favorable conformation. Here, we prove that the ability of the reactive conical intersection to bring the system either back to the absorbing conformation or to the photoproduct must be considered as a fundamental factor in the low quantum yields of the mentioned photodamage. In support of the proposed model, the one order of magnitude difference in the quantum yield of formation of the cyclobutane thymine dimer with respect to the thymine-thymine (6-4) adduct is rationalized here by comparing the reactive ability of the seam of intersections leading respectively to the cyclobutane thymine dimer and the oxetane precursor of the thymine-thymine (6-4) adduct at the CASPT2 level of theory

Review of QSAR Models and Software Tools for predicting Biokinetic Properties

In the assessment of industrial chemicals, cosmetic ingredients, and active substances in pesticides and biocides, metabolites and degradates are rarely tested for their toxicologcal effects in mammals. In the interests of animal welfare and cost-effectiveness, alternatives to animal testing are needed in the evaluation of these types of chemicals. In this report we review the current status of various types of in silico estimation methods for Absorption, Distribution, Metabolism and Excretion (ADME) properties, which are often important in discriminating between the toxicological profiles of parent compounds and their metabolites/degradation products. The review was performed in a broad sense, with emphasis on QSARs and rule-based approaches and their applicability to estimation of oral bioavailability, human intestinal absorption, blood-brain barrier penetration, plasma protein binding, metabolism and. This revealed a vast and rapidly growing literature and a range of software tools. While it is difficult to give firm conclusions on the applicability of such tools, it is clear that many have been developed with pharmaceutical applications in mind, and as such may not be applicable to other types of chemicals (this would require further research investigation). On the other hand, a range of predictive methodologies have been explored and found promising, so there is merit in pursuing their applicability in the assessment of other types of chemicals and products. Many of the software tools are not transparent in terms of their predictive algorithms or underlying datasets. However, the literature identifies a set of commonly used descriptors that have been found useful in ADME prediction, so further research and model development activities could be based on such studies.JRC.DG.I.6-Systems toxicolog

Similar chemical structures, dissimilar triplet quantum yields: a CASPT2 model rationalizing the trend of triplet quantum yields in nitroaromatic systems

The photophysics of nitroaromatics compounds stand out for being characterized by an ultrafast decay into the triplet manifold and by a significant value of the triplet quantum yield. The latter quantity can change dramatically from one system to another, as proven for the molecules 2- nitronaphthalene, 1-nitronaphthalene, and 2methyl-1nitronaphthale, whose triplet quantum yield have been previously measured to be 0.93 ± 0.15, 0.64 ± 0.12, and 0.33 ± 0.05, respectively (J. Phys. Chem. A 2013, 117, 14100). In the present contribution we rationalize the reported trend for the triplet quantum yield on the basis of the different ability that the excited S 1 state has in the three molecules to reach a non-previously characterized conical intersection with the ground state. Such a path is in competition with the one leading to triplet states population, which, on the basis of the present static description, appear to be equally favorable in the three systems. Performing high-level ab-initio computations, the energy barrier from the S 1 CASPT2//CASSCF minimum to a CASPT2 minimum-energy-crossing-point of the mentioned S 1 /S 0 conical intersection have been computed to follow the same trend than the values of triplet quantum yield in the three nitroaromatics system here under analysis. The CASPT2 minimum-energy-crossing-point have been obtained using the projected constrained optimization method as recently implemented in the Molcas code. The same path has been characterized also for nitrobenzene, obtaining a value for the mentioned energy barrier that nicely fit in the model derived for the three nitro-naphthalene systems, and in agreement with its high value of the triplet quantum yield (greater than 0.8). The ability of the present model to not only rationalize the experimental data of a single molecule but to reproduce a trend for four slightly different systems speaks in favor of its reliability

How important is roaming in the photodegradation of nitrobenzene?

At low excitation energies nitrobenzene photoreleases NO with low translational and rotational energy, while at higher excitation energies NO is photoreleased with both low and high translational and rotational energy. The fast products are formed through a singlet-triplet crossing (STC) region featuring an oxaziridine ring, while a ground state roaming mechanism was suggested to produce the slow molecules. Computing translational and rotational energies performing CASSCF classical dynamics, we here prove how the same oxaziridine STC can account for both fast and slow photoproducts, depending on the region of the seam through which the ground state is populated. A roaming-type STC/CI has also been characterized, from which slow NO molecules can also be formed through a roaming photodegradation mechanism, here in the excited state. The higher accessibility of the oxaziridine STC mechanism, 1.53 eV lower in energy than the roaming path, questions the contribution of roaming in nitrobenzene NO photoproduction

Generating symmetry-adapted bases for non-Abelian point groups to be used in vibronic coupling Hamiltonians

AbstractThe vibronic coupling Hamiltonian is a standard model used to describe the potential energy surfaces of systems in which non-adiabatic coupling is a key feature. This includes Jahn–Teller and Renner–Teller systems. The model approximates diabatic potential energy functions as polynomials expanded about a point of high symmetry. One must ensure the model Hamiltonian belongs to the totally symmetric irreducible representation of this point group. Here, a simple approach is presented to generate functions that form a basis for totally symmetric irreducible representations of non-Abelian groups and apply it to D∞h (2D) and O (3D). For the O group, the use of a well known basis-generating operator is also required. The functions generated for D∞h are then used to construct a ten state, four coordinate model of acetylene. The calculated absorption spectrum is compared to the experimental spectrum to serve as a validation of the approach