A hybrid meta on-top functional for multiconfiguration pair-density functional theory.

Multiconfiguration pair-density functional theory (MC-PDFT) was proposed a decade ago, but it is still in the early stage of density functional development. MC-PDFT uses functionals that are called on-top functionals; they depend on the density and the on-top pair density. Most MC-PDFT calculations to date have been unoptimized translations of generalized gradient approximations (GGAs) of Kohn-Sham density functional theory (KS-DFT).

Liquid-nano-liquid interface-oriented anisotropic encapsulation.

Emulsion interface engineering has been widely employed for the synthesis of nanomaterials with various morphologies. However, the instability of the liquid-liquid interface and uncertain interfacial interactions impose significant limitations on controllable fabrications. Here, we developed a liquid-nano-liquid interface-oriented anisotropic encapsulation strategy for fabricating asymmetric nanohybrids.

Pseudogap in electron-doped cuprates: Strong correlation leading to band splitting.

The pseudogap phenomena have been a long-standing mystery of the cuprate high-temperature superconductors. The pseudogap in the electron-doped cuprates has been attributed to band folding due to antiferromagnetic (AFM) long-range order or short-range correlation. We performed an angle-resolved photoemission spectroscopy study of the electron-doped cuprates PrLaCeCuO showing spin-glass, disordered AFM behaviors, and superconductivity at low temperatures and, by measurements with fine momentum cuts, found that the gap opens on the unfolded Fermi surface rather than the AFM Brillouin zone boundary.

Integrating climate and physical constraints into assessments of net capture from direct air capture facilities.

Limiting climate change to targets enshrined in the Paris Agreement will require both deep decarbonization of the energy system and the deployment of carbon dioxide removal at potentially large scale (gigatons of annual removal). Nations are pursuing direct air capture to compensate for inertia in the expansion of low-carbon energy systems, decarbonize hard-to-abate sectors, and address legacy emissions. Global assessments of this technology have failed to integrate factors that affect net capture and removal cost, including ambient conditions like temperature and humidity, as well as emission factors of electricity and natural gas systems.

Advancing the Mechanosensitivity of Atropisomeric Diarylethene Mechanophores through a Lever-Arm Effect.

Understanding structure-mechanical activity relationships (SMARs) in polymer mechanochemistry is essential for the rational design of mechanophores with desired properties, yet SMARs in noncovalent mechanical transformations remain relatively underexplored. In this study, we designed a subset of diarylethene mechanophores based on a lever-arm hypothesis and systematically investigated their mechanical activity toward a noncovalent-yet-chemical conversion of atropisomer stereochemistry. Results from Density functional theory (DFT) calculations, single-molecule force spectroscopy (SMFS) measurements, and ultrasonication experiments collectively support the lever-arm hypothesis and confirm the exceptional sensitivity of chemo-mechanical coupling in these atropisomers.

Dual-Anion-Rich Polymer Electrolytes for High-Voltage Solid-State Lithium Metal Batteries.

Solid polymer electrolytes (SPEs) are promising candidates for lithium metal batteries (LMBs) owing to their safety features and compatibility with lithium metal anodes. However, the inferior ionic conductivity and electrochemical stability of SPEs hinder their application in high-voltage solid-state LMBs (HVSSLMBs). Here, a strategy is proposed to develop a dual-anion-rich solvation structure by implementing ferroelectric barium titanate (BTO) nanoparticles (NPs) and dual lithium salts into poly(vinylidene fluoride) (PVDF)-based SPEs for HVSSLMBs.

Voices of Nanomedicine: Blueprint Guidelines for Collaboration in Addressing Global Unmet Medical Needs.

The "" under this Perspective underline the importance of interdisciplinary collaboration and partnerships across several disciplines, such as medical science and technology, medicine, bioengineering, and computational approaches, in bridging the gap between research, manufacturing, and clinical applications. Effective communication is key to bridging team gaps, enhancing trust, and resolving conflicts, thereby fostering teamwork and individual growth toward shared goals. Drawing from the success of the COVID-19 vaccine development, we advocate the application of similar collaborative models in other complex health areas such as nanomedicine and biomedical engineering.

Enhancing air quality predictions in Chile: Integrating ARIMA and Artificial Neural Network models for Quintero and Coyhaique cities.

In this comprehensive analysis of Chile's air quality dynamics spanning 2016 to 2021, the utilization of data from the National Air Quality Information System (SINCA) and its network of monitoring stations was undertaken. Quintero, Puchuncaví, and Coyhaique were the focal points of this study, with the primary objective being the construction of predictive models for sulfur dioxide (SO2), fine particulate matter (PM2.5), and coarse particulate matter (PM10).

Precise Sizing and Collision Detection of Functional Nanoparticles by Deep Learning Empowered Plasmonic Microscopy.

Single nanoparticle analysis is crucial for various applications in biology, materials, and energy. However, precisely profiling and monitoring weakly scattering nanoparticles remains challenging. Here, it is demonstrated that deep learning-empowered plasmonic microscopy (Deep-SM) enables precise sizing and collision detection of functional chemical and biological nanoparticles.

Skin-Integrated Electrogenetic Regulation of Vasculature for Accelerated Wound Healing.

Neo-vascularization plays a key role in achieving long-term viability of engineered cells contained in medical implants used in precision medicine. Moreover, strategies to promote neo-vascularization around medical implants may also be useful to promote the healing of deep wounds. In this context, a biocompatible, electroconductive borophene-poly(ε-caprolactone) (PCL) 3D platform is developed, which is called VOLT, to support designer cells engineered with a direct-current (DC) voltage-controlled gene circuit that drives secretion of vascular endothelial growth factor A (VEGFA).

Large enhancement of ferroelectric properties of perovskite oxides via nitrogen incorporation.

Perovskite oxides have a wide variety of physical properties that make them promising candidates for versatile technological applications including nonvolatile memory and logic devices. Chemical tuning of those properties has been achieved, to the greatest extent, by cation-site substitution, while anion substitution is much less explored due to the difficulty in synthesizing high-quality, mixed-anion compounds. Here, nitrogen-incorporated BaTiO thin films have been synthesized by reactive pulsed-laser deposition in a nitrogen growth atmosphere.

Redesigning protonic ceramic electrochemical cells to lower the operating temperature.

Protonic ceramic electrochemical cells (PCECs) can operate at intermediate temperatures (450° to 600°C) for power generation and hydrogen production. However, the operating temperature is still too high to revolutionize ceramic electrochemical cell technology. Lowering the operating temperature to <450°C will enable a wider material choice and reduce system costs.

Molecular dynamics at immune synapse lipid rafts influence the cytolytic behavior of CAR T cells.

Chimeric antigen receptor T cells (CART) targeting CD19 through CD28.ζ signaling induce rapid lysis of leukemic blasts, contrasting with persistent tumor control exhibited by 4-1BB.ζ-CART.

Sequential Targeting Chondroitin Sulfate-Bilirubin Nanomedicine Attenuates Osteoarthritis via Reprogramming Lipid Metabolism in M1 Macrophages.

The infiltration and excessive polarization of M1 macrophages contribute to the induction and persistence of low-grade inflammation in joint-related degenerative diseases such as osteoarthritis (OA). The lipid metabolism dysregulation promotes M1 macrophage polarization by coordinating the compensatory pathways of the inflammatory and oxidative stress responses. Here, a self-assembling, licofelone-loaded nanoparticle (termed LCF-CSBN), comprising chondroitin sulfate and bilirubin joined by an ethylenediamine linker, is developed to selectively reprogram lipid metabolism in macrophage activation.

ROS-Responsive Microneedle Patches Enable Peri-Lacrimal Gland Therapeutic Administration for Long-Acting Therapy of Sjögren's Syndrome-Related Dry Eye.

Sjögren's syndrome-related dry eye (SSDE) is a severe dry eye subtype characterized by significant immune cell attacks on the lacrimal gland. However, delivering immunosuppressive drugs to the lacrimal glands for SSDE therapy safely and sustainably poses significant challenges in clinical practice. Herein, a ROS-responsive microneedle patch with detachable functionality (CE-MN) is developed to enable straightforward and minimally invasive administration to the lacrimal gland area by penetrating the periocular skin.

High Mobility Emissive Organic Semiconductors for Optoelectronic Devices.

High mobility emissive organic semiconductors (HMEOSCs) are a kind of unique semiconducting material that simultaneously integrates high charge carrier mobility and strong emission features, which are not only crucial for overcoming the performance bottlenecks of current organic optoelectronic devices but also important for constructing high-density integrated devices/circuits for potential smart display technologies and electrically pumped organic lasers. However, the development of HMEOSCs is facing great challenges due to the mutually exclusive requirements of molecular structures and packing modes between high charge carrier mobility and strong solid-state emission. Encouragingly, considerable advances on HMEOSCs have been made with continuous efforts, and the successful integration of these two properties within individual organic semiconductors currently presents a promising research direction in organic electronics.

TDP43 autoregulation gives rise to dominant negative isoforms that are tightly controlled by transcriptional and post-translational mechanisms.

The nuclear RNA-binding protein TDP43 is integrally involved in the pathogenesis of amyotrophic lateral sclerosis (ALS) and frontotemporal lobar degeneration (FTLD). Previous studies uncovered N-terminal TDP43 isoforms that are predominantly cytosolic in localization, prone to aggregation, and enriched in susceptible spinal motor neurons. In healthy cells, however, these shortened (s)TDP43 isoforms are difficult to detect in comparison to full-length (fl)TDP43, raising questions regarding their origin and selective regulation.

Sensory Characteristics and Impact of Flavanol-Rich Grape and Blueberry Extract on Blood Flow Velocity and Oxidative Stress.

Background: Several epidemiological studies and intervention trials have demonstrated that grapes and blueberries, which are rich in flavanols, can lower the risk of cardiovascular disease. However, the mechanisms of action of these compounds remain unclear due to their low bioavailability.

Objective: This study aimed to characterize the sensory properties, blood flow velocity, and oxidative stress of a polyphenol rich grape and blueberry extract (PEGB) containing approximately 16% flavanols (11% monomers and 4% dimers).

Prognostic value of tumor-infiltrating lymphocyte subtypes and microorganisms in triple-negative breast cancer.

Tumor-infiltrating lymphocytes (TILs) are key components of the tumor microenvironment (TME) and serve as prognostic markers for breast cancer. Patients with high TIL infiltration generally experience better clinical outcomes and extended survival compared to those with low TIL infiltration. However, as the TME is highly complex and TIL subtypes perform distinct biological functions, TILs may only provide an approximate indication of tumor immune status, potentially leading to biased prognostic results.

Integrating LC-MS/MS and In Silico Methods to Uncover Bioactive Compounds with Lipase Inhibitory Potential in the Antarctic Moss Warnstorfia fontinaliopsis.

Antarctic organisms are known for producing unique secondary metabolites, and this study specifically focuses on the less-explored metabolites of the moss Warnstorfia fontinaliopsis. To evaluate their potential bioactivity, we extracted secondary metabolites using four different solvents and identified significant lipase inhibitory activity in the methanol extract. Non-targeted metabolomic analysis using liquid chromatography-tandem mass spectrometry (LC-MS/MS) on this extract predicted the presence of 12 compounds, including several not previously reported in mosses.

Critical Structures of Bisphenol Analogues on Embryonic Toxicity Identified by a Computational Approach.

Safer chemical alternatives to bisphenol (BP) have been a major pursuit of modern green chemistry and toxicology. Using a chemical similarity-based approach, it is difficult to identify minor structural differences that contribute to the significant changes of toxicity. Here, we used omics and computational toxicology to identify chemical features associated with BP analogue-induced embryonic toxicity, offering valuable insights to inform the design of safer chemical alternatives.

Slower swimming promotes chemotactic encounters between bacteria and small phytoplankton.

Chemotaxis enables marine bacteria to increase encounters with phytoplankton cells by reducing their search times, provided that bacteria detect noisy chemical gradients around phytoplankton. Gradient detection depends on bacterial phenotypes and phytoplankton size: large phytoplankton produce spatially extended but shallow gradients, whereas small phytoplankton produce steeper but spatially more confined gradients. To date, it has remained unclear how phytoplankton size and bacterial swimming speed affect bacteria's gradient detection ability and search times for phytoplankton.

Modeling DNA methyltransferase function to predict epigenetic correlation patterns in healthy and cancer cells.

DNA methylation is a crucial epigenetic modification that orchestrates chromatin remodelers that suppress transcription, and aberrations in DNA methylation result in a variety of conditions such as cancers and developmental disorders. While it is understood that methylation occurs at CpG-rich DNA regions, it is less understood how distinct methylation profiles are established within various cell types. In this work, we develop a molecular-transport model that depicts the genomic exploration of DNA methyltransferase within a multiscale DNA environment, incorporating biologically relevant factors like methylation rate and CpG density to predict how patterns are established.

Smartphone-assisted hydrogel sensing platform based on double emission carbon dots for portable on-site tetracycline detection.

Innovative double-emission carbon dots (DE-CDs) were synthesized via a one-step hydrothermal method using fennel and m-phenylenediamine (m-PD) as precursors. These DE-CDs exhibited dual emission wavelengths at 432 and 515 nm under different excitations, making them highly versatile for fluorescence-based applications. The fluorescence of the DE-CDs was efficiently quenched by tetracycline (TC) through the inner filter effect (IFE), allowing for the construction of a sensitive dual-response fluorescent sensor.