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.