Active learning-based automated construction of Hamiltonian for structural phase transitions: a case study on BaTiO.

The effective Hamiltonians have been widely applied to simulate the phase transitions in polarizable materials, with coefficients obtained by fitting to accurate first-principles calculations. However, it is tedious to generate distorted structures with symmetry constraints, in particular when high-ordered terms are considered. In this work, we implement and apply a Bayesian optimization-based approach to sample potential energy surfaces, automating the effective Hamiltonian construction by selecting distorted structures via active learning.

The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites.

Two-dimensional (2D) Sn-based perovskites exhibit significant potential in diverse optoelectronic applications, such as on-chip lasers and photodetectors. Yet, the underlying mechanism behind the frequently observed dual-peak emission in 2D Sn-based perovskites remains a subject of intense debate, and there is a lack of research on the carrier dynamics in these materials. In this study, we investigate these issues in a representative 2D Sn-based perovskite, namely, PEA2SnI4, through temperature-, excitation intensity-, angle-, and time-dependent photoluminescence studies.

A high-efficiency primary-side regulation control strategy for half-bridge LLC resonant converter with wide input voltage range.

The requirement of the half-bridge LLC resonant converter with a wide input voltage range is becoming higher in photovoltaic applications because of its simple structure and low switching loss. Conventional frequency modulation (FM) requires a wide switching frequency range and a high-quality factor circuit design, leading to reduced efficiency and large component volumes at light loads. To solve the problems, a high-efficiency control strategy using adaptive pulse-width and frequency modulation (APWFM) is proposed.

Accelerated Screening of Ternary Chalcogenides for Potential Photovoltaic Applications.

Chalcogenides, which refer to chalcogen anions, have attracted considerable attention in multiple fields of applications, such as optoelectronics, thermoelectrics, transparent contacts, and thin-film transistors. In comparison to oxide counterparts, chalcogenides have demonstrated higher mobility and -type dopability, owing to larger orbital overlaps between metal-X covalent chemical bondings and higher-energy valence bands derived by p-orbitals. Despite the potential of chalcogenides, the number of successfully synthesized compounds remains relatively low compared to that of oxides, suggesting the presence of numerous unexplored chalcogenides with fascinating physical characteristics.

Tanshinone IIA alleviates ovalbumin-induced allergic rhinitis symptoms by inhibiting Th2 cytokine production and mast cell histamine release in mice.

Context: Studies have shown that tanshinone IIA (TIIA) has an anti-inflammatory effect, but the effect on allergic rhinitis (AR) is unclear.

Objective: In this study, we explore the effect of TIIA on AR.

Materials And Methods: AR mice model was established by the intraperitoneal (ip) injection of 50 μg ovalbumin (OVA).

Two new norneolignans from .

Two new norneolignans, (7,8)-3-methoxy-3',4,9-trihydroxy-4',7-epoxy-8,3'-neolignane-1'-carboxylic acid () and (7,8)-3-methoxyl-4,9-dihydroxy-3':7,4':8-diepoxyneolignan-1'-carboxylic acid methyl ester () were isolated from , together with ten known compounds, genistin (), daidzin (), silybin A (), isosilybin A (), isosilybin B (), p-hydroxybenzaldehyde (), syringic acid (), lanceolatin A (), icariside C5 (), and (3,6,10)-10--D-glucopyranosyloxy-3,11-dihydroxy-3,7,11-trimethyldodeca-1,6-diene (). Compounds and were evaluated for their effects on the inhibition of nitric oxide (NO) production in lipopolysaccharide induced RAW264.7 cells.

Unexpected Receptor Functional Mimicry Elucidates Activation of Coronavirus Fusion.

Recent outbreaks of severe acute respiratory syndrome and Middle East respiratory syndrome, along with the threat of a future coronavirus-mediated pandemic, underscore the importance of finding ways to combat these viruses. The trimeric spike transmembrane glycoprotein S mediates entry into host cells and is the major target of neutralizing antibodies. To understand the humoral immune response elicited upon natural infections with coronaviruses, we structurally characterized the SARS-CoV and MERS-CoV S glycoproteins in complex with neutralizing antibodies isolated from human survivors.

Characterization of neutralizing epitopes in antigenic site B of recently circulating influenza A(H3N2) viruses.

Influenza A(H3N2) viruses are associated with outbreaks worldwide and can cause disease with severe complications. The impact can be reduced by vaccination, which induces neutralizing antibodies that mainly target the haemagglutinin glycoprotein (HA). In this study we generated neutralizing mouse monoclonal antibodies (mAbs) against A/Victoria/361/2011 and identified their epitopes by generating and sequencing escape viruses.

Two new noroleanane-type triterpenoid saponins from the stems of Stauntonia chinensis.

Two new noroleanane-type triterpenoid saponins, 3β,20α,24-trihydroxy-29-norolean-12-en-28-oic acid 24-O-β-L-fucopyranosyl-(1→2)-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranoside (1) and 3β,20α,24-trihydroxy-29-norolean-12-en-28-oic acid 24-O-β-D-glucopyranosyl-(1→2)-[α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranoside (2) were isolated from the stems of Stauntonia chinensis DC., together with three known compounds, brachyantheraoside B (3), eupteleasaponin Ⅷ (4) and fargoside B (5). Their structures were elucidated by spectroscopic and chemical methods.

Cytotoxic triterpenoid saponins from the defatted seeds of Camellia oleifera Abel.

Five new oleanane-type triterpenoid saponins, oleiferasaponins D-D (1-5), were isolated from the defatted seeds of Camellia oleifera Abel. Their structures were elucidated by spectroscopic and chemical methods. The cytotoxic activities of compounds 1-5 were evaluated against five human tumor cell lines (HCT-116, HepG2, BGC-823, NCI-H1650, and A2780).

The characteristics and antigenic properties of recently emerged subclade 3C.3a and 3C.2a human influenza A(H3N2) viruses passaged in MDCK cells.

Background: Two new subclades of influenza A(H3N2) viruses became prominent during the 2014-2015 Northern Hemisphere influenza season. The HA glycoproteins of these viruses showed sequence changes previously associated with alterations in receptor-binding properties. To address how these changes influence virus propagation, viruses were isolated and propagated in conventional MDCK cells and MDCK-SIAT1 cells, cells with enhanced expression of the human receptor for the virus, and analysed at each passage.

New approach toward reflective films and fibers using cholesteric liquid-crystal coatings.

A new approach for the production of oriented films and fibers with angular-dependent reflective colors is presented. The process consists of spray coating a solution of cholesteric liquid-crystalline monomers onto a melt-processed and oriented polyamide-6 substrate followed by UV curing. Reflectivity measurements and optical microscopy show that a well-defined liquid-crystalline and planar alignment is obtained.

Humidity-responsive bilayer actuators based on a liquid-crystalline polymer network.

A humidity-responsive bilayer actuator has been developed that consists of an oriented polyamide-6 substrate and a liquid-crystalline polymer coating. The oriented substrate acts as an alignment layer for the liquid crystal. The liquid-crystalline polymer consists of a supramolecular network having hydrogen-bonded entities that, after activation with an alkaline solution, exhibit deformation in response to a change in humidity.