Quasiatomic orbitals for ab initio tight-binding analysis

Wave functions obtained from plane-wave density-functional theory (DFT) calculations using norm-conserving pseudopotential, ultrasoft pseudopotential, or projector augmented-wave method are efficiently and robustly transformed into a set of spatially localized nonorthogonal quasiatomic orbitals (QOs) with pseudoangular momentum quantum numbers. We demonstrate that these minimal-basis orbitals can exactly reproduce all the electronic structure information below an energy threshold represented in the form of environment-dependent tight-binding Hamiltonian and overlap matrices. Band structure, density of states, and the Fermi surface are calculated from this real-space tight-binding representation for various extended systems (Si, SiC, Fe, and Mo) and compared with plane-wave DFT results. The Mulliken charge and bond order analyses are performed under QO basis set, which satisfy sum rules. The present work validates the general applicability of Slater and Koster\u27s scheme of linear combinations of atomic orbitals and points to future ab initio tight-binding parametrizations and linear-scaling DFT development

Intracellular dynamics of HIV infection

Early studies of HIV infection dynamics suggested that virus-producing HIV-infected cells had an average half-life of approximately 1 day. However, whether this average behavior is reflective of the dynamics of individual infected cells is unclear. Here, we use HIV-enhanced green fluorescent protein (EGFP) constructs and flow cytometry sorting to explore the dynamics of cell infection, viral protein production, and cell death in vitro. By following the numbers of productively infected cells expressing EGFP over time, we show that infected cell death slows down over time. Although infected cell death in vivo could be very different, our results suggest that the constant decay of cell numbers observed in vivo during antiretroviral treatment could reflect a balance of cell death and delayed viral protein production. We observe no correlation between viral protein production and death rate of productively infected cells, showing that viral protein production is not likely to be the sole determinant of the death of HIV-infected cells. Finally, we show that all observed features can be reproduced by a simple model in which infected cells have broad distributions of productive life spans, times to start viral protein production, and viral protein production rates. This broad spectrum of the level and timing of viral protein production provides new insights into the behavior and characteristics of HIV-infected cells

Significance of Coronary Calcification for Prediction of Coronary Artery Disease and Cardiac Events Based on 64-Slice Coronary Computed Tomography Angiography

This work aims to validate the clinical significance of coronary artery calcium score (CACS) in predicting coronary artery disease(CAD) and cardiac events in 100 symptomatic patients (aged 37–87 years, mean 62.5, 81 males) that were followed up for a mean of 5 years. Our results showed that patients with CAD and cardiac events had significantly higher CACS than those without CAD and cardiac events, respectively. The corresponding data were 1450.42 ± 3471.24 versus 130 ± 188.29 (P 1000. Increased CACS (>100)was also associated with an increased frequency of multi-vessel disease. Nonetheless, 3 (20%) out of 15 patients with zero CACS had single-vessel disease. Significant correlation (P < 0.001) was observed between CACS and CAD on a vessel-based analysis for coronary arteries. It is concluded that CACS is significantly correlated with CAD and cardiac events

An initial assessment of SMAP soil moisture retrievals using high-resolution model simulations and in situ observations

At the end of its first year of operation, we compare soil moisture retrievals from the Soil Moisture Active Passive (SMAP) mission to simulations from a land surface model with meteorological forcing downscaled from observations/reanalysis and in situ observations from sparse monitoring networks within continental United States (CONUS). The radar failure limits the duration of comparisons for the active and combined products (~3 months). Nevertheless, the passive product compares very well against in situ observations over CONUS. On average, SMAP compares to the in situ data even better than the land surface model and provides significant added value on top of the model and thus good potential for data assimilation. At large scale, SMAP is in good agreement with the model in most of CONUS with less-than-expected degradation over mountainous areas. Lower correlation between SMAP and the model is seen in the forested east CONUS and significantly lower over the Canadian boreal forests.United States. National Aeronautics and Space Administration (NNX14AH92G)United States. National Aeronautics and Space Administration (NNX13AI44G

Pre-heating Temperature Effect on Electrochromic Properties of TiO2 Thin Films

Smart windows represent a promising technology that enables the selective transmission of light and heat, and electrochromism technology is gaining interest in smart window applications. Electrochromic (EC) smart windows are the preferred choice for outdoor applications due to their ability to withstand high temperatures. Particularly, Tungsten Trioxide (WO3) is commonly used as an electrochromic layer in EC devices. Although Titanium Dioxide (TiO2) is a less expensive EC material compatible with optoelectronics applications (including solar cells), it has received little research attention. In the course of this study, the sol-gel spin coating method was utilised to deposit a thin film of TiO2 onto Indium Tin Oxide (ITO). This technique was chosen for its simplicity, affordability, and ease of coating thin films. The pre-heating temperature demonstrated a critical role in sol-gel fabrication, particularly in electrochromic applications. As the impact of the pre-heating temperature remains poorly understood, this study effectively investigated the effect of various pre-heating temperatures on the performance of TiO2-based electrochromic thin films. Moreover, this study effectively analysed the structural, optical, and EC properties of the TiO2 thin films pre-heated at different temperatures

An Evaluation of the Additive Effect of Natural Herbal Medicine on SARS or SARS-like Infectious Diseases in 2003: A Randomized, Double-blind, and Controlled Pilot Study

Natural herbal medicine (NHM) has been used to control infectious diseases for thousands of years. In view of the possible beneficial effect of NHM on SARS, we conducted this study to examine whether NHM is of any benefit as a supplementary treatment of SARS or SARS-like infectious disease. This was a randomized, double-blind, placebo-controlled trial. Twenty-eight patients fulfilled the WHO inclusion criteria and our exclusion criteria. All enrolled patients received routine western-medicine treatment. Patients were randomly allocated to one of the three supplementary treatment groups: NHM A (Group A, n = 9) NHM B (Group B, n = 9) or placebo (Group C, n = 10). Chest X-ray was done every 1 or 2 days for every patient. Reading radiologists use a standard 0–3 scoring system (0: no infiltration; 1: focal haziness or even small patchy lesion; 2: ground glass picture; 3: lobar consolidation) according to the severity of infiltration in each lung field (three lung fields in both right and left lungs). The main outcome measurements were the improving chest radiographic scores (IRS) and the duration (days) till improvement (DI). One patient from the placebo group passed away. Patients from NHM A took less days before showing improvement (6.7 ± 1.8) compared with placebo group (11.2 ± 4.9), which showed statistical significance (P = 0.04). The cases were too few to be conclusive, the initial observations seem to indicate NHM appears to be safe in non-criticallly ill patients and clinical trials are feasible in the setting of pandemic outbreaks

Phonon features in terahertz photoconductivity spectra due to data analysis artifact: A case study on organometallic halide perovskites

We propose a simple scenario where the superimposed phonon modes on the photoconductive spectra are experimental artifacts due to the invalid formula used in data analysis. By use of experimental and simulated data of CH_3NH_3PbI_3 perovskites as a case study, we demonstrate that a correction term must be included in the approximated thin-film formula used in the literature; otherwise, parts of the spectra with high background permittivity near the phonon-mode resonances might interfere with the transient photoconductivity. The implication of this work is not limited to perovskites but other materials with strong vibrational modes within the THz spectral range