Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning.

Crystals with complicated geometry are often observed with mixed chemical occupancy among Wyckoff sites, presenting a unique challenge for accurate atomic modeling. Similar systems possessing exact occupancy on all the sites can exhibit superstructural ordering, dramatically inflating the unit cell size. In this work, a crystal graph convolutional neural network (CGCNN) is used to predict optimal atomic decorations on fixed crystalline geometries.

BaCuTe ( = K, Rb, Cs) Featuring Polyanionic Copper-Telluride Frameworks with Ultralow Thermal Conductivity.

Three polyanionic tellurides, BaCuTe ( = K, Rb, Cs), were synthesized in salt flux. The isostructural tellurides crystallize in a new structure type, in the cubic 3 space group with a Wyckoff sequence of and large unit cell volumes of over 5500 Å. The structures feature a framework of [CuTe] tetrahedra and [CuTe] trigonal pyramids with disorder in the Cu sites.

An experimental and computational view of the photoionization of diol-water clusters.

In the interstellar medium, diols and other prebiotic molecules adsorb onto icy mantles surrounding dust grains. Water in the ice may affect the reactivity and photoionization of these diols. Ethylene glycol (EG), 1,2-propylene glycol, and 1,3-propylene glycol clusters with water clusters were used as a proxy to study these interactions.

C reactive protein utilisation, a biomarker for early COVID-19 treatment, improves lenzilumab efficacy: results from the randomised phase 3 'LIVE-AIR' trial.

Objective: COVID-19 severity is correlated with granulocyte macrophage colony-stimulating factor (GM-CSF) and C reactive protein (CRP) levels. In the phase three LIVE-AIR trial, lenzilumab an anti-GM-CSF monoclonal antibody, improved the likelihood of survival without ventilation (SWOV) in COVID-19, with the greatest effect in participants having baseline CRP below a median of 79 mg/L. Herein, the utility of baseline CRP to guide lenzilumab treatment was assessed.

A systematic variational approach to band theory in a quantum computer.

Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational Quantum Eigensolver are being actively developed and demonstrated in small systems. However, extremely limited qubit count and low fidelity seriously limit useful applications, especially in the crystalline phase, where compact orbital bases are difficult to develop.

Quantum computation of silicon electronic band structure.

Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers, even before the era of quantum computing fully arrives. Strong research efforts have been recently made to obtain minimal depth quantum circuits which could accurately represent chemical systems. Here, we show that unprecedented methods used in quantum chemistry, designed to simulate molecules on quantum processors, can be extended to calculate properties of periodic solids.

Internet Health Behaviors of Patients with Chronic Obstructive Pulmonary Disease and Assessment of Two Disease Websites.

Little is known about patients' use of the internet to search for information about chronic obstructive pulmonary disease (COPD) and their perspectives on disease content on websites. To determine the interests and behavior of patients with COPD who search the internet for disease information and to assess their perspectives about 2 COPD educational websites. Individuals with COPD who had registered for a consumer panel were invited electronically to participate in a survey which included general use of the internet, online health behaviors about COPD, and assessment of 2 COPD educational websites.

A perspective on web-based information for patients with chronic lung disease.

Although the majority of patients with a chronic disease obtain information about their condition from a health care professional, medical appointments may not allow sufficient time for educating patients and addressing questions. Internet resources can fill educational gaps and promote knowledge transformation. In a 2010 Pew Research Center report, the presence of a chronic disease increased the likelihood that a person would search online for health information.

Earlier diagnosis and earlier treatment of COPD in primary care.

Chronic obstructive pulmonary disease (COPD) is a progressive disease that begins many years before a diagnosis is usually made. The need for an early and confirmed diagnosis of COPD is increasingly appreciated by primary care physicians in whose hands the ability to make improvements in early diagnosis largely rests. Case-finding of patients with symptoms of lifestyle limitation is probably the most practical way to achieve early diagnosis.

Biochemical properties, pharmacokinetics and pharmacological response of tiotropium in chronic obstructive pulmonary disease patients.

Background: Chronic obstructive pulmonary disease (COPD) is a progressive disease with increasing incidence and mortality. Tiotropium is an inhaled long-acting anti-cholinergic for the maintenance treatment of COPD.

Objective: To review biochemical and pharmacokinetic data on tiotropium and discuss in the context of tiotropium's efficacy and safety in COPD.