Electron correlation in Hooke’s law atom in the high-density limit

Closed-form expressions for the first three terms in the perturbation expansion of the exact energy and Hartree-Fock energy of the lowest singlet and triplet states of the Hooke's law atom are found. These yield elementary formulas for the exact correlation energies (-49.7028 and -5.807 65 mE(h)) of the two states in the high-density limit and lead to a pair of necessary conditions on the exact correlation kernel G(w) in Hartree-Fock-Wigner theory.The authors also thank Professor John D. Morgan III for advice concerning Eq. s1d and both EPSRC sGrant No. GR/R81121d and the Research School of Chemistry at ANU for funding

Depletion of DNMT1 in differentiated human cells highlights key classes of sensitive genes and an interplay with polycomb repression

Additional file 3: Figure S2. Changes in methylation levels by genomic element. (A) Protein levels in knockdown lines by western blotting. As a control HCT116 colon cancer cells which are WT or have a homozygous mutation in DNMT1 (KO) are shown: the DNMT1-specific top band is indicated by the arrowhead at right. (B) Median levels of methylation are shown for each genomic element (listed at top). The positions of medians are also indicated at right (arrowheads). The differences between WT and KD medians were used to plot Fig. 1d. (C) Density distribution of methylation at the three main elements involved in gene regulation, shown by cell line. Demethylation seems most marked at gene bodies (Genes), indicated by increased density of probes at low methylation (β) values

Effectiveness of a biopsychosocial e-learning intervention on the clinical judgements of medical students and GP trainees regarding future risk of disability in patients with chronic lower back pain: study protocol for a randomised controlled trial

Introduction Chronic lower back pain (CLBP) is a major healthcare problem with wide ranging effects. It is a priority for appropriate management of CLBP to get individuals back to work as early as possible. Interventions that identify biopsychosocial barriers to recovery have been observed to lead to successfully reduced pain-related work absences and increased return to work for individuals with CLBP. Modern conceptualisations of pain adopt a biopsychosocial approach, such as the flags approach. Biopsychosocial perspectives have been applied to judgements about future adjustment, recovery from pain and risk of long-term disability; and provide a helpful model for understanding the importance of contextual interactions between psychosocial and biological variables in the experience of pain. Medical students and general practitioner (GP) trainees are important groups to target with education about biopsychosocial conceptualisations of pain and related clinical implications. Aim The current study will compare the effects of an e-learning intervention that focuses on a biopsychosocial model of pain, on the clinical judgements of medical students and trainees. Methods and analysis Medical student and GP trainee participants will be randomised to 1 of 2 study conditions: (1) a 20 min e-learning intervention focused on the fundamentals of the flags approach to clinical judgement-making regarding risk of future pain-related disability; compared with a (2) wait-list control group on judgement accuracy and weighting (ie, primary outcomes); flags approach knowledge, attitudes and beliefs towards pain, judgement speed and empathy (ie, secondary outcomes). Participants will be assessed at preintervention and postintervention. Ethics and dissemination The study will be performed in agreement with the Declaration of Helsinki and is approved by the National University of Ireland Galway Research Ethics Committee. The results of the trial will be published according to the CONSORT statement and will be presented at conferences and reported in peer-reviewed journals

Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube

Assessment and utility of interpersonal theory in a prison-based therapeutic community sample.

The therapeutic community approach to psychological intervention has a long history of application in the context of offender rehabilitation. Its emphasis on the role of social interactions and interpersonal functioning in the encouragement and facilitation of change is one of this intervention's defining characteristics. However, the extent to which it actually effects change in offenders' interpersonal behaviour is still not fully understood. Interpersonal theory and the behavioural model that it proposes, the interpersonal circle, are founded on similar ideas to the therapeutic community concept, yet their relevance to the study of this intervention remains underexplored. The research described in this thesis has endeavoured to address this oversight. This work involved the longitudinal assessment of prisoners participating in a therapeutic community, principally using an observer-rated operationalisation of the interpersonal circle, the Chart of Interpersonal Relations in Closed Living Environments (CIRCLE). As the CIRCLE was employed in a novel setting and abbreviated form, the first stage in this research comprised an examination of its suitability to this application. Through a series of latent structural analyses, it was determined that the measure effectively operationalised the model upon which it was based. The next stage in this research involved an examination of how this interpersonal circle measure related to other assessment tools previously used in this setting. This study established that the CIRCLE was linked in a theoretically-consistent way with a number of these assessments, but also demonstrated that this measure provided an arguably more valid perspective compared to the primary assessment of interpersonal functioning previously used in this context. The final question addressed in this thesis concerned the interpersonal profile of the therapeutic community residents and how this changed in response to their participation in the intervention. This work established that such changes in interpersonal functioning were contingent on prisoners' completion of 18 months of therapy. The relevance of these changes to therapy engagement and subsequent recidivism were also examined. Ultimately, this work has established the applicability of interpersonal theory and its corresponding model of functioning to the study of prison-based therapeutic communities, and the utility of the insights that it can provide into both the process and outcome of this intervention approach

Assessment and utility of interpersonal theory in a prison-based therapeutic community sample.

The therapeutic community approach to psychological intervention has a long history of application in the context of offender rehabilitation. Its emphasis on the role of social interactions and interpersonal functioning in the encouragement and facilitation of change is one of this intervention's defining characteristics. However, the extent to which it actually effects change in offenders' interpersonal behaviour is still not fully understood. Interpersonal theory and the behavioural model that it proposes, the interpersonal circle, are founded on similar ideas to the therapeutic community concept, yet their relevance to the study of this intervention remains underexplored. The research described in this thesis has endeavoured to address this oversight. This work involved the longitudinal assessment of prisoners participating in a therapeutic community, principally using an observer-rated operationalisation of the interpersonal circle, the Chart of Interpersonal Relations in Closed Living Environments (CIRCLE). As the CIRCLE was employed in a novel setting and abbreviated form, the first stage in this research comprised an examination of its suitability to this application. Through a series of latent structural analyses, it was determined that the measure effectively operationalised the model upon which it was based. The next stage in this research involved an examination of how this interpersonal circle measure related to other assessment tools previously used in this setting. This study established that the CIRCLE was linked in a theoretically-consistent way with a number of these assessments, but also demonstrated that this measure provided an arguably more valid perspective compared to the primary assessment of interpersonal functioning previously used in this context. The final question addressed in this thesis concerned the interpersonal profile of the therapeutic community residents and how this changed in response to their participation in the intervention. This work established that such changes in interpersonal functioning were contingent on prisoners' completion of 18 months of therapy. The relevance of these changes to therapy engagement and subsequent recidivism were also examined. Ultimately, this work has established the applicability of interpersonal theory and its corresponding model of functioning to the study of prison-based therapeutic communities, and the utility of the insights that it can provide into both the process and outcome of this intervention approach

Wave functions and two-electron probability distributions of the Hooke's-law atom and helium

The wave functions and two-electron probability distributions of the Hooke's-law atom (hookium) and helium were studied. The intracules for hookium and helium were presented using both exact and Hartree-Fock wave functions. The Coulomb holes in position