Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H₂ and N₂ molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT

Synthesis and Antimicrobial Activity of New Carbohydrazide Bearing Quinoline Scaffolds in Silico ADMET and Molecular Docking Studies

In search of a more potent and new series of fluorine-containing quinoline, hybrid Schiff bases (6a–o) analogues were synthesized by a facile and efficient conventional method. They were developed via condensation of quinoline-4-carbohydrazide intermediate and aromatic aldehydes in presence of ethanol. All compounds viz., 6a–o were efficiently synthesized in good yields in ranges of 76–84%, respectively. All synthesized compounds were well characterized by using various spectroscopic techniques such as FT-IR, 1H NMR, 13C NMR, Mass spectroscopy. Moreover, all newly synthesized hybrid Schiff bases (6a–o) have been screened for their antifungal and antibacterial activity. Among these compounds (6a–d) shows good antibacterial activity, while compound 6b was found to be effective against a fungal pathogen Aspergillus niger and compound 6a was found to inhibit the visible growth of Staphylococcus aureus ATCC 6538 at low concentration with MIC 340 µg/.</p

Organic–Inorganic Heterointerfaces for Ultrasensitive Detection of Ultraviolet Light

The performance of graphene field-effect transistors is limited by the drastically reduced carrier mobility of graphene on silicon dioxide (SiO₂) substrates. Here we demonstrate an ultrasensitive ultraviolet (UV) phototransistor featuring an organic self-assembled monolayer (SAM) sandwiched between an inorganic ZnO quantum dots decorated graphene channel and a conventional SiO₂/Si substrate. Remarkably, the room-temperature mobility of the chemical-vapor-deposition grown graphene channel on the SAM is an order-of-magnitude higher than on SiO₂, thereby drastically reducing electron transit-time in the channel. The resulting recirculation of electrons (in the graphene channel) within the lifetime of the photogenerated holes (in the ZnO) increases the photoresponsivity and gain of the transistor to ∼10⁸ A/W and ∼3 × 10⁹, respectively with a UV to visible rejection ratio of ∼10³. Our UV photodetector device manufacturing is also compatible with current semiconductor processing, and suitable for large volume production

Amplatzer amulet versus watchman device for percutaneous left atrial appendage closure: a systematic review and meta-analysis

Background: The Amplatzer Amulet (AA) and Watchman devices (WD) are the 2 most frequently used devices for percutaneous LAA closure globally. Objective: To evaluate the safety and clinical outcomes associated with these 2 devices in patients undergoing percutaneous LAA closure. Method: We systematically searched all electronic databases from inception until February 21, 2023. The primary endpoint was procedure related complications. Secondary endpoints were device related thrombus, stroke, cardiovascular mortality, peri device leak, systemic embolism, and all-cause mortality. Results: A total of 3 randomized clinical trials with 2150 patients were included in this meta-analysis. The mean age was 75 and 76 years in the Amplatzer group and in the Watchman group, respectively. The odds of procedure-related complications (OR, 1.80 [95% CI: 1.21-2.67], P Conclusion: The AA was not superior to the Watchman device in terms of safety and efficacy. However, the Amulet occluder was associated with a higher incidence of procedure-related complications, and lower peri device leak.</p

Effects of short-term cART on peripheral and intestinal CD4 T cell levels.

<p>Longitudinal assessment of CD4 T cells in peripheral blood (PB) and intestinal biopsy (IB) during eight months of cART treatment. The absolute number (<b>A</b>) and percentage (<b>B</b>) of PB CD4 T cells are shown before (M0) and after eight months (M8) of cART. Fold change over baseline (M0) of CD4 T cell absolute number (left) and percentage (right) is depicted in (<b>C</b>). Extent of intestinal CD4 T cells before (M0) and after (M8) cART (<b>D</b>). Positive correlation between the percentages of CD4 T cells in PB and IB atM0 (close circles) and M8 (open circles) (<b>E</b>).</p

Effects of short-term cART on microbial translocation and T cell activation/proliferation.

<p>Plasma levels of lipopolysaccharide (LPS), 16S rDNA and soluble CD14 (sCD14) before (M0) and after eight months (M8) of cART (<b>A</b>). LPS and sCD14 were measured by ELISA, while 16S rDNA by PCR. Percentages of activated (as determined by expression of CD38 and HLA-DR; left), and proliferating (as determined by expression of Ki-67) staining; right) CD4 and CD8 T cells (<b>B</b>).</p

Semiquantitative analyses of CD4+ and IL-17+ cells before (M0) and after (M8) cART.

<p>Slides of colon tissues were scored as “−” (less than 3 positive cells); “+” (3–10 positive cells); “++” (20–40 positive cells) and “+++” (more than 50 positive cells). <b>Bold:</b> samples in which both IL-17+ and CD4+ cells were increased at M8; Black: samples in which only IL-17+ cells were increased at M8; <b>Gray</b>: samples in which neither IL-17+ nor CD4+ cells were increased at M8.</p><p>Semiquantitative analyses of CD4+ and IL-17+ cells before (M0) and after (M8) cART.</p

The flowchart of the clinical trial.

<p>Experimental design of the study.</p

Characteristics of patient population.

<p>The characteristics of patient population at baseline including anagraphic data, transmission routes and CDC stages.</p><p>Characteristics of patient population.</p

Reconstitution of intestinal CD4 T cell inversely correlates with plasma LPS level.

<p>The reconstitution of the intestinal CD4 T cells, expressed as %M8 - %M0(Δ), inversely correlates with the reduction of plasma LPS, expressed as level at M8 - level M0 (Δ).</p