Systematic analysis of electronic barrier heights and widths for concerted proton transfer in cyclic hydrogen bonded clusters: (HF), (HCl) and (HO) where = 3, 4, 5.

The MP2 and CCSD(T) methods are paired with correlation consistent basis sets as large as aug-cc-pVQZ to optimize the structures of the cyclic minima for (HF), (HCl) and (HO) where = 3-5, as well as the corresponding transition states (TSs) for concerted proton transfer (CPT). MP2 and CCSD(T) harmonic vibrational frequencies confirm the nature of each minimum and TS. Both conventional and explicitly correlated CCSD(T) computations are employed to assess the electronic dissociation energies and barrier heights for CPT near the complete basis (CBS) limit for all 9 clusters.

Spinal magnetic stimulation to treat chronic back pain: a feasibility study in veterans.

Chronic low back pain represents a significant societal problem leading to increased healthcare costs and quality of life. This study was designed to evaluate the feasibility and effectiveness of non-invasive spinal electromagnetic simulation (SEMS) to treat nonspecific chronic low back pain (CLBP). A single-site prospective study was conducted to evaluate SEMS in reducing pain and improving disability.

Patient outcomes associated with subcutaneous C1INH prophylaxis for hereditary angioedema: a retrospective analysis.

Background: Real-world data on subcutaneous C1INH (C1INH[SC]) usage and patient-level impacts on hereditary angioedema (HAE)-related outcomes and quality of life (QoL) are both lacking and challenging to generate using conventional study methodologies. Using a hybrid study design involving patient interviews supplemented by retrospective medical chart data review, we conducted a real-world assessment of the impact of C1INH(SC) prophylaxis on HAE attack patterns, QoL, and on-demand medication use.

Methods: The study was conducted at seven US sites and included 36 adults with HAE who had been treated with C1INH(SC) long-term prophylaxis following ≥ 12 months of on-demand management only.

Using Data Analytics to Improve Nursing Home Quality.

Background: There exists an array of quality performance measures for nursing homes. They can confuse consumers, administrators, and government regulators. Our methodology provides a unified multidimensional evaluation.

A Novel Approach to Evaluating Cardiac Surgery Providers: An Alternative to the RAMR.

Objective: We propose an alternative to the Risk Adjusted Mortality Rate (RAMR), about which we identify four serious concerns. We apply our method to cardiac surgery.

Design: We present a methodology that uses the upper and lower tail probabilities (UTP/LTP) of the binomial distribution to screen for poor/high performing providers.

Predicting photosynthetic capacity in tobacco using shortwave infrared spectral reflectance.

Plateauing yield and stressful environmental conditions necessitate selecting crops for superior physiological traits with untapped potential to enhance crop performance. Plant productivity is often limited by carbon fixation rates that could be improved by increasing maximum photosynthetic carboxylation capacity (Vcmax). However, Vcmax measurements using gas exchange and biochemical assays are slow and laborious, prohibiting selection in breeding programs.

Leaf temperature impacts canopy water use efficiency independent of changes in leaf level water use efficiency.

Canopy water use efficiency (above-ground biomass over lifetime water loss, WUE) can influence yield in wheat and other crops. Breeding for WUE is difficult because it is influenced by many component traits. For example, intrinsic water use efficiency (WUE), the ratio of net carbon assimilation (A) over stomatal conductance, contributes to WUE and can be estimated from carbon isotope discrimination (Δ).

Age-related and disease locus-specific mechanisms contribute to early remodelling of chromatin structure in Huntington's disease mice.

Temporal dynamics and mechanisms underlying epigenetic changes in Huntington's disease (HD), a neurodegenerative disease primarily affecting the striatum, remain unclear. Using a slowly progressing knockin mouse model, we profile the HD striatal chromatin landscape at two early disease stages. Data integration with cell type-specific striatal enhancer and transcriptomic databases demonstrates acceleration of age-related epigenetic remodelling and transcriptional changes at neuronal- and glial-specific genes from prodromal stage, before the onset of motor deficits.

Alternative Enhancer Usage and Targeted Polycomb Marking Hallmark Promoter Choice during T Cell Differentiation.

During thymic development and upon peripheral activation, T cells undergo extensive phenotypic and functional changes coordinated by lineage-specific developmental programs. To characterize the regulatory landscape controlling T cell identity, we perform a wide epigenomic and transcriptional analysis of mouse thymocytes and naive CD4 differentiated T helper cells. Our investigations reveal a dynamic putative enhancer landscape, and we could validate many of the enhancers using the high-throughput CapStarr sequencing (CapStarr-seq) approach.

Global chromatin conformation differences in the Drosophila dosage compensated chromosome X.

In Drosophila melanogaster the single male chromosome X undergoes an average twofold transcriptional upregulation for balancing the transcriptional output between sexes. Previous literature hypothesised that a global change in chromosome structure may accompany this process. However, recent studies based on Hi-C failed to detect these differences.

Communication: Gas phase vibrational spectroscopy of the azide-water complex.

The vibrational spectra of the azide-water complex, N (HO), and its fully deuterated isotopologue are studied using infrared photodissociation (IRPD) spectroscopy (800-3800 cm) and high-level computations. The IRPD spectrum of the H-tagged complex exhibits four fundamental transitions at 3705, 3084, 2003, and 1660 cm, which are assigned to the free OH stretching, the hydrogen-bonded O-H stretching, the antisymmetric N stretching, and the water bending mode, respectively. The IRPD spectrum is consistent with a planar, singly hydrogen-bonded structure according to an MP2 and CCSD(T) anharmonic analysis via generalized second-order vibrational perturbation theory.

Dissociation Energy of the HO···HF Dimer.

Even though (HO) and (HF) are arguably the most thoroughly characterized prototypes for hydrogen bonding, their heterogeneous analogue HO···HF has received relatively little attention. Here we report that the experimental dissociation energy ( D) of this important paradigm for heterogeneous hydrogen bonding is too large by 2 kcal mol or 30% relative to our computed value of 6.3 kcal mol.

Measuring Hospital Performance Using Mortality Rates: An Alternative to the RAMR.

Background: The risk-adjusted mortality rate (RAMR) is used widely by healthcare agencies to evaluate hospital performance. The RAMR is insensitive to case volume and requires a confidence interval for proper interpretation, which results in a hypothesis testing framework. Unfamiliarity with hypothesis testing can lead to erroneous interpretations by the public and other stakeholders.

Single-cell absolute contact probability detection reveals chromosomes are organized by multiple low-frequency yet specific interactions.

At the kilo- to megabase pair scales, eukaryotic genomes are partitioned into self-interacting modules or topologically associated domains (TADs) that associate to form nuclear compartments. Here, we combine high-content super-resolution microscopies with state-of-the-art DNA-labeling methods to reveal the variability in the multiscale organization of the Drosophila genome. We find that association frequencies within TADs and between TAD borders are below ~10%, independently of TAD size, epigenetic state, or cell type.

A Reaction Valley Investigation of the Cycloaddition of 1,3-Dipoles with the Dipolarophiles Ethene and Acetylene: Solution of a Mechanistic Puzzle.

The reaction mechanism of the cycloaddition of 10 1,3-dipoles with the two dipolarphiles ethene and acetylene is investigated and compared using the Unified Reaction Valley Approach in a new form, which is based on a dual-level strategy, an accurate description of the reaction valley far out into the van der Waals region, and a comparative analysis of the electronic properties of the reaction complex. A detailed one-to-one comparison of 20 different 1,3-dipolar cycloadditions is performed, and unknown mechanistic features are revealed. There are significant differences in the reaction mechanisms for the two dipolarophiles that result from the van der Waals complex formation in the entrance channel of the cycloadditions.

Extraordinary Mechanism of the Diels-Alder Reaction: Investigation of Stereochemistry, Charge Transfer, Charge Polarization, and Biradicaloid Formation.

The Diels-Alder reaction between 1,3-butadiene and ethene is investigated from far-out in the entrance channel to the very last step in the exit channel thus passing two bifurcation points and extending the range of the reaction valley studied with URVA (Unified Reaction Valley Approach) by 300% compared to previous studies. For the first time, the pre- and postchemical steps of the reaction are analyzed at the same level of theory as the actual chemical processes utilizing the path curvature and its decomposition into internal coordinate or curvilinear coordinate components. A first smaller charge transfer to the dienophile facilitates the rotation of gauche butadiene into its cis form.

The Effectiveness of Functional Family Therapy in Reducing Adolescent Mental Health Risk and Family Adjustment Difficulties in an Irish Context.

To evaluate the effectiveness of Functional Family Therapy (FFT) 42 cases were randomized to FFT and 55 to a waiting-list control group. Minimization procedures controlled the effects of potentially confounding baseline variables. Cases were treated by a team of five therapists who implemented FFT with a moderate degree of fidelity.

The development and evolution of family therapy research: its impact on practice, current status, and future directions.

Science has always been a central part of family therapy. Research by early pioneers focused on studying the efficacy of both couple and family interventions from a systemic perspective. Today we know more now than ever before about the processes of diverse families and the therapeutic outcomes of family therapy practices.

Development of clinical practice guidelines.

Clinical practice guidelines (CPGs) are intended to improve mental, behavioral, and physical health by promoting clinical practices that are based on the best available evidence. The American Psychological Association (APA) is committed to generating patient-focused CPGs that are scientifically sound, clinically useful, and informative for psychologists, other health professionals, training programs, policy makers, and the public. The Institute of Medicine (IOM) 2011 standards for generating CPGs represent current best practices in the field.

Examining the effect of a patient navigation intervention on outpatient cardiac rehabilitation awareness and enrollment.

Purpose: Awareness of and enrollment in outpatient cardiac rehabilitation (OCR) following a cardiac event or procedure remain suboptimal. Thus, it is important to identify new approaches to improve these outcomes. The objectives of this study were to identify (1) the contributions of a patient navigation (PN) intervention and other patient characteristics on OCR awareness; and (2) the contributions of OCR awareness and other patient characteristics on OCR enrollment among eligible cardiac patients up to 12 weeks posthospitalization.