Reactive scattering of H2 on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation.

We present new quantum dynamical results for the reactive scattering of hydrogen molecules from a Cu(111) surface at a surface temperature of 925 K. Reaction, scattering, and diffraction probabilities are compared for results obtained using both an effective Hartree potential (EfHP) and a sudden approximation approach, implemented through the static corrugation model (SCM), to include surface temperature effects. Toward this goal, we show how the SRP48 DFT-functional and an embedded atom potential perform when used to calculate copper lattice constants and thermal expansion coefficients based on lattice dynamics calculations within the quasi-harmonic approximation.

On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K.

We construct the effective Hartree potential for H2 on Cu(111) as introduced in our earlier work [Dutta et al., J. Chem.

Pulmonary Computed Tomography Screening Frequency in Primary Antibody Deficiency.

Background: Patients with primary antibody deficiency (PAD) frequently suffer from pulmonary complications, associated with severe morbidity and mortality. Hence, regular pulmonary screening by computed tomography (CT) scanning is advised. However, predictive risk factors for pulmonary morbidity are lacking.

Prolonged Disease Course of COVID-19 in a Patient with CTLA-4 Haploinsufficiency.

Patients with primary immunodeficiencies are especially vulnerable to developing severe coronavirus disease 2019 (COVID-19) after infection with the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Cytotoxic T lymphocyte antigen-4 (CTLA-4) is an important regulator of immune responses, and patients who suffer from haploinsufficiency have hyperactivation of effector T cells and infiltration of various organs. Overexpression of has been associated with a more severe disease course in patients with COVID-19, but there have only been a few reports on the disease course of COVID-19 in patients with haploinsufficiency.

The quantum dynamics of H on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments 2.

State-of-the-art 6D quantum dynamics simulations for the dissociative chemisorption of H on a thermally distorted Cu(111) surface, using the static corrugation model, were analyzed to produce several (experimentally available) observables. The expected error, especially important for lower reaction probabilities, was quantified using wavepackets on several different grids as well as two different analysis approaches to obtain more accurate results in the region where a slow reaction channel was experimentally shown to be dominant. The lowest reaction barrier sites for different thermally distorted surface slabs are shown to not just be energetically, but also geometrically, different between surface configurations, which can be used to explain several dynamical effects found when including surface temperature effects.

The efficacy and safety of systemic corticosteroids as first line treatment for granulomatous lymphocytic interstitial lung disease.

Background: Granulomatous and lymphocytic interstitial lung disease (gl-ILD) is a major cause of morbidity and mortality among patients with common variable immunodeficiency. Corticosteroids are recommended as first-line treatment for gl-ILD, but evidence for their efficacy is lacking.

Objectives: This study analyzed the effect of high-dose corticosteroids (≥0.

The quantum dynamics of H on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments.

We present results of our recently expanded static corrugation model (SCM) approach that included the relevant surface temperature effects, applied to the dissociative chemisorption reaction of H on a Cu(111) surface. The reaction and rovibrationally elastic scattering probabilities that we obtain at a quantum dynamical (QD) level, as an average of many statically distorted surface configurations, show great agreement with those of a dynamic surface model, which reinforces the validity of the sudden approximation inherent to the SCM. We further investigate several simple methods of binning the final rovibrational state of quasi-classical dynamics simulations, to find those best suited to reproduce the QD results for our system.

Accurate description of the quantum dynamical surface temperature effects on the dissociative chemisorption of H from Cu(111).

Accurately describing surface temperature effects for the dissociative scattering of H on a metal surface on a quantum dynamical (QD) level is currently one of the open challenges for theoretical surface scientists. We present the first QD simulations of hydrogen dissociating on a Cu(111) surface, which accurately describe all relevant surface temperature effects, using the static corrugation model. The reaction probabilities we obtain show very good agreement with those found using quasi-classical dynamics (QCD), both for individual surface slabs and for an averaged, thus Monte Carlo sampled, set of thermally distorted surface configurations.

Granulomatous-lymphocytic interstitial lung disease: an international research prioritisation.

https://bit.ly/3nVuzti.

Treatment Strategies for GLILD in Common Variable Immunodeficiency: A Systematic Review.

Introduction: Besides recurrent infections, a proportion of patients with Common Variable Immunodeficiency Disorders (CVID) may suffer from immune dysregulation such as granulomatous-lymphocytic interstitial lung disease (GLILD). The optimal treatment of this complication is currently unknown. Experienced-based expert opinions have been produced, but a systematic review of published treatment studies is lacking.

A Minimal Parameter Set Facilitating Early Decision-making in the Diagnosis of Hemophagocytic Lymphohistiocytosis.

Hemophagocytic lymphohistiocytosis (HLH) is a life-threatening immune dysregulation syndrome characterized by uncontrolled immune cell activation. Timely diagnosis is important, since early treatment can improve survival rates. However, completing all assessments needed to reach ≥5 positive criteria out of the 8 HLH-2004 criteria can be time consuming and may delay timely initiation of treatment.

Beyond the static corrugation model: Dynamic surfaces with the embedded atom method.

The D on Cu(111) system has for many years been one of the major benchmark systems for surface scientists. Generating surface configurations using the embedded atom method (EAM), we investigate the quality of the chemically accurate static corrugation model (SCM) for including surface temperature effects, with a focus on the random displacement approach to its distorted surface generation. With this EAM potential, we also treat the Cu(111) surface of our system fully dynamically and shine a further light on not only the quality of the SCM sudden approach but also the limited effect of energy exchange with the surface.

What Works When Treating Granulomatous Disease in Genetically Undefined CVID? A Systematic Review.

Background: Granulomatous disease is reported in at least 8-20% of patients with common variable immunodeficiency (CVID). Granulomatous disease mainly affects the lungs, and is associated with significantly higher morbidity and mortality. In half of patients with granulomatous disease, extrapulmonary manifestations are found, affecting e.

Immunoglobulin Replacement Therapy Versus Antibiotic Prophylaxis as Treatment for Incomplete Primary Antibody Deficiency.

Background: Patients with an IgG subclass deficiency (IgSD) ± specific polysaccharide antibody deficiency (SPAD) often present with recurrent infections. Previous retrospective studies have shown that prophylactic antibiotics (PA) and immunoglobulin replacement therapy (IRT) can both be effective in preventing these infections; however, this has not been confirmed in a prospective study.

Objective: To compare the efficacy of PA and IRT in a randomized crossover trial.

Rat Mammary Epithelial Cell Transplantation into the Interscapular White Fat Pad.

As early as the 1970s, researchers have successfully transplanted mammary epithelial cells into the interscapular white fat pad of rats. Grafting mammary epithelium using transplantation techniques takes advantage of the hormonal environment provided by the adolescent rodent host. These studies are ideally suited to explore the impact of various biological manipulations on mammary gland development and dissect many aspects of mammary gland biology.

Deletion of Cdkn1b in ACI rats leads to increased proliferation and pregnancy-associated changes in the mammary gland due to perturbed systemic endocrine environment.

Mammary epithelial progenitors are the normal cell-of-origin of breast cancer. We previously defined a population of p27+ quiescent hormone-responsive progenitor cells in the normal human breast whose frequency associates with breast cancer risk. Here, we describe that deletion of the Cdkn1b gene encoding the p27 cyclin-dependent kinase inhibitor in the estrogen-induced mammary tumor-susceptible ACI rat strain leads to a decrease in the relative frequencies of Cd49b+ mammary luminal epithelial progenitors and pregnancy-related differentiation.

Deletion of the murine ortholog of the 8q24 gene desert has anti-cancer effects in transgenic mammary cancer models.

Background: The gene desert on human chromosomal band 8q24 harbors multiple genetic variants associated with common cancers, including breast cancer. The locus, including the gene desert and its flanking genes, MYC, PVT1 and FAM84B, is also frequently amplified in human breast cancer. We generated a megadeletion (MD) mouse model lacking 430-Kb of sequence orthologous to the breast cancer-associated region in the gene desert.

Weak coupling between magnetically inequivalent spins: The deceptively simple, complicated spectrum of a C-labeled trimethylated amine.

Magnetic inequivalence of nuclear spins is well known to cause additional splittings that complicate spectral analysis. Here, we present an extraordinary case of magnetic inequivalence, manifested in the 13-spin system of a C,N-labeled trimethylated amine. All methyl group protons are chemically equivalent due to the molecular symmetry, but not all are magnetically equivalent as they have different J and J couplings.

The yield of diagnostic work-up of patients presenting with myalgia, exercise intolerance, or fatigue: A prospective observational study.

Myalgia, fatigue, and exercise intolerance are cause for referral to a neurologist. However, the diagnostic value of history, neurological examination, and ancillary investigations in patients with these symptoms is unknown. This study provides a sound footing for deciding which ancillary investigations should be conducted.

Cycling in the Absence of Task-Related Feedback: Effects on Pacing and Performance.

Introduction: To achieve personal goals in exercise task completion, exercisers have to regulate, distribute, and manage their effort. In endurance sports, it has become very commonplace for athletes to consult task-related feedback on external devices to do so. The aim of the present study was to explore the importance of the presence of this information by examining the influence of the absence of commonly available task-related feedback on effort distribution and performance in experienced endurance athletes.

Bilateral Vestibulopathy Aggravates Balance and Gait Disturbances in Sensory Ataxic Neuropathy, Dysarthria, and Ophthalmoparesis: A Case Report.

In patients with a triad of sensory ataxic neuropathy, dysarthria, and ophthalmoparesis (SANDO), the presenting features are mainly ataxia or ptosis. SANDO patients often have impaired balance and gait, which is not surprising considering the combination of sensory ataxic neuropathy, and additional symptoms like cerebellar ataxia and limb girdle weakness. We describe a SANDO patient who noticed an increasingly impaired balance and gait, without any dizziness.

The Non-coding Mammary Carcinoma Susceptibility Locus, Mcs5c, Regulates Pappa Expression via Age-Specific Chromatin Folding and Allele-Dependent DNA Methylation.

In understanding the etiology of breast cancer, the contributions of both genetic and environmental risk factors are further complicated by the impact of breast developmental stage. Specifically, the time period ranging from childhood to young adulthood represents a critical developmental window in a woman's life when she is more susceptible to environmental hazards that may affect future breast cancer risk. Although the effects of environmental exposures during particular developmental Windows of Susceptibility (WOS) are well documented, the genetic mechanisms governing these interactions are largely unknown.