634,345 results match your criteria: "Theoretical & Physical Chemistry Institute[Affiliation]"

The quest for color-pure emitters for multicolor bioimaging as well as for ultrahigh definition organic light-emitting diodes demands facile design concepts to avoid tedious synthetic or computational trial-and-error procedures. We have recently presented a simple recipe to construct color-pure blue emitters, which combines basic resonance structure and frontier molecular orbital treatments; this recipe applies to multiresonant type emitters and allows to enlarge the chemical space toward novel structural motifs. In the current work, we show that such fundamental considerations further apply to the structurally entirely different family of xanthene dyes.

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PdNi Trimer Sites Drive Efficient and Durable Hydrogen Oxidation in Alkaline Media.

J Am Chem Soc

January 2025

Beijing National Laboratory for Molecular Sciences (BNLMS), Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.

Anion-exchange membrane fuel cell (AEMFC) is a cost-effective hydrogen-to-electricity conversion technology under a zero-emission scenario. However, the sluggish kinetics of the anodic hydrogen oxidation reaction (HOR) impedes the commercial implementation of AEMFCs. Here, we develop a Pd single-atom-embedded NiN catalyst (Pd/NiN) with unconventional PdNi trimer sites to drive efficient and durable HOR in alkaline media.

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The known species (PhP)N was previously described as two phosphine donors associated with a doubly Lewis acidic N-unit based on its thermal liberation of N. Herein, we prepare the related species [CH(PPh)(μ-N)] , where the chelation of the N fragment facilitates both N liberation and N-N bond cleavage reactions. In addition, these reactions can be achieved selectively via thermolysis of a Lewis acid adduct of or by direct photolysis, respectively.

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Background: Continuing Professional Development (CPD) is provided through in-service programs organized based on competency development and lifelong learning for healthcare professionals to stay fit with the required knowledge and skills. However, healthcare professionals' financial constraints and tight schedules sending them away from the workplace for CPD training is a challenge. eLearning is becoming the best solution to overcome those barriers and create accessible, efficient, flexible, and convenient professional development.

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Introduction: Healthcare provider burnout is highly prevalent and has negative consequences. However, many healthcare workers in LMICs, including Nepal, rarely recognize or ameliorate it. This problem is worse in rural settings.

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Background: The availability of many tools for malaria control leads to complex decisions regarding the most cost-effective intervention package based on local epidemiology. Mosquito characteristics influence the impact of vector control, but entomological surveillance is often limited due to a lack of resources in national malaria programmes.

Methods: This study quantified the monetary value of information provided by entomological data collection for programmatic decision-making using a mathematical model of Plasmodium falciparum transmission.

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Evaluating cognitive bias in clinical ethics supports: a scoping review.

BMC Med Ethics

January 2025

Unité de Neurophysiologie du Stress, Institut de Recherche Biomédicale Des Armées, Brétigny Sur Orge Cedex, 91223, France.

Background: A variety of cognitive biases are known to compromise ethical deliberation and decision-making processes. However, little is known about their role in clinical ethics supports (CES).

Methods: We searched five electronic databases (Pubmed, PsychINFO, the Web of Science, CINAHL, and Medline) to identify articles describing cognitive bias in the context of committees that deliberate on ethical issues concerning patients, at all levels of care.

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Background: Study the leaf functional traits is highly important for understanding the survival strategies and climate adaptability of old trees. In this study, the old (over 100 years old) and mature trees (about 50 years old) of Pinus tabulaeformis in the Loess Plateau were studied, and the variation of 18 leaf functional traits (6 economic, 4 anatomical, 2 photosynthetic and 6 physiological traits) was analyzed to understand the differences of survival strategies between old and mature trees. Combined with transcriptome and simple sequence repeats (SSR) techniques, the effects of soil property factors and genetic factors on leaf functional traits and the potential molecular mechanisms of traits differences were studied.

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The Qinghai-Tibetan Plateau (QTP), one of the most important ecological regions in the world, is experiencing a decline in ecological function as a result of severe grassland degradation. Elymus nutans is one of the ecological grass species for restoring degraded grasslands in QTP. The seed yield and seed quality are often limited by soil nutrients in QTP, so it is very important to optimize the application rates of fertilizer for E.

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Stable quantum droplets with high-order vorticity in zero-order Bessel lattice.

Sci Rep

January 2025

School of Information and Optoelectronic Science and Engineering, South China Normal University, Guangzhou, 510631, China.

A theoretical framework is presented to investigate the stability of novel two-dimensional quantum droplets within zeroth-order Bessel lattices. The evolution of quantum droplets is studied by the Gross-Pitaevskii equations with Lee-Huang-Yang corrections. The circular groove structure inherent in the zeroth-order Bessel lattice potential facilitates the formation of distinct configurations, including stable zero-vorticity annular quantum droplets and annular quantum droplets featuring embedded vorticity.

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Effectiveness of iNTS vaccination in sub-Saharan Africa.

Sci Rep

January 2025

Fondazione Achille Sclavo ONLUS, Via Fiorentina, Siena, 53100, Italy.

Invasive non-Typhoidal Salmonella (iNTS) is one of the leading causes of blood stream infections in Sub-Saharan Africa, especially among children. iNTS can be difficult to diagnose, particularly in areas where malaria is endemic, and difficult to treat, partly because of the emergence of antibiotic resistance. We developed a mathematical model to evaluate the impact of a vaccine for iNTS in 49 countries of sub-Saharan Africa.

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Diabetes is a detriment to male reproductive health, notably through its capacity to diminish secretion from accessory glands such as the seminal vesicles and prostate, which are crucial for reproductive function. Curcumin, a naturally derived polyphenol renowned for its anti-inflammatory and antioxidative attributes, has demonstrated potential in mitigating tissue damage across various organs in diabetic patients. Despite its established benefits, the specific impact of curcumin on seminal vesicle damage in the context of diabetes remains underexplored.

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This study aims at investigating the dynamics of sexually transmitted infectious disease (STID), which is serious health concern. In so doing, the integer order STID model is progressed in to the time-delayed non-integer order STID model by introducing the Caputo fractional derivatives in place of integer order derivatives and including the delay factors in the susceptible and infectious compartments. Moreover, unique existence of the solution for the underlying model is ensured by establishing some benchmark results.

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Coherent harmonic generation of magnons in spin textures.

Nat Commun

January 2025

Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, China.

Harmonic generation, a notable non-linear phenomenon, has promising applications in information processing. For spin-waves in ferromagnetic materials, great progress has been made in the generation higher harmonics, however probing the coherence of these higher harmonics is challenging. Here, using in-situ diamond sensors, we study the coherent harmonic generation of spin waves in a soft ferromagnet.

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Nonlocal Huygens' meta-lens for high-quality-factor spin-multiplexing imaging.

Light Sci Appl

January 2025

Department of Electrical Engineering, City University of Hong Kong, Kowloon, Hong Kong SAR, China.

Combining bright-field and edge-enhanced imaging affords an effective avenue for extracting complex morphological information from objects, which is particularly beneficial for biological imaging. Multiplexing meta-lenses present promising candidates for achieving this functionality. However, current multiplexing meta-lenses lack spectral modulation, and crosstalk between different wavelengths hampers the imaging quality, especially for biological samples requiring precise wavelength specificity.

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Cell adhesion and spreading on fluid membranes through microtubules-dependent mechanotransduction.

Nat Commun

January 2025

Institut Curie, Université PSL, Sorbonne Université, CNRS UMR168, Laboratoire Physico-Chimie Curie, 75005, Paris, France.

Integrin clusters facilitate mechanical force transmission (mechanotransduction) and regulate biochemical signaling during cell adhesion. However, most studies have focused on rigid substrates. On fluid substrates like supported lipid bilayers (SLBs), integrin ligands are mobile, and adhesive complexes are traditionally thought unable to anchor for cell spreading.

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A new Rhodamine functionalised Schiff Base sensor 3',6'-bis(diethylamino)-2-((4-hydroxybenzylidene)amino)spiro[isoindoline-1,9'-xanthen]-3-one (SBRB1) was designed and synthesized. The recognition ability of sensor SBRB1 towards Hg was studied by using UV-Vis and fluorescence spectroscopy. The fluorescence results showed that the sensor SBRB1 has specific selectivity as well as sensitivity towards Hg among other competitive metal ions as the fluorescence intensity at 479 nm quenched only in the presence of Hg.

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The Role of Ion-Polaron Electrostatic Attraction on Zn Migration in α-VO for Zinc Ion Battery: Insights from First-Principles Calculations.

J Phys Chem Lett

January 2025

Institute for Sustainable Energy/Department of Chemistry, College of Sciences, Shanghai University, Shanghai 200444, China.

The migration of Zn ions is significantly more challenging compared to that of Li ions within the same crystalline framework, leading to poor rate performance of zinc-ion batteries (ZIBs). Compared to Li, the slower migration rate of Zn is vaguely attributed to the stronger electrostatic interaction induced by Zn. Herein, the rule of how the size of the migration channel and electrostatic interaction affect Zn and Li migration in α-VO has been systematically investigated by first-principle calculations.

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[New approaches for pathology teaching in undergraduate medical studies, the University Paris-Saclay experience].

Ann Pathol

January 2025

Service d'anatomie et cytologie pathologiques, hôpital Bicêtre, AP-HP, université Paris-Saclay, Le Kremlin-Bicêtre, France; Faculté de médecine, université Paris-Saclay, Le Kremlin-Bicêtre, France.

Introduction: Teaching pathology is an essential and early part of the medical curriculum. It is classically theoretical, often accompanied by tutorials. Access to pathology internships for students is not always possible.

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Magneto-ionics, which refers to the modification of the magnetic properties of materials through electric-field-induced ion migration, is emerging as one of the most promising methods to develop nonvolatile energy-efficient memory and spintronic and magnetoelectric devices. Herein, the controlled generation of ferromagnetism from paramagnetic Co-Ni oxide patterned microdisks (prepared upon thermal oxidation of metallic microdisks with dissimilar Co-Ni ratios, i.e.

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Allosteric site engagement and cooperativity mechanism by PHI1 for BRAF kinase inhibition.

Int J Biol Macromol

January 2025

School of Physics and Electronics, Shandong Normal University, Jinan 250014, China. Electronic address:

With the ability to reveal allosteric sites, Ponatinib and Ponatinib Hybrid Inhibitor 1 (PHI1) are novel inhibitors of BRAF, a potent oncogene that activates the MAPK pathway. PHI1 also exhibits unique positive cooperativity, with enhanced inhibition on the other monomer when one monomer of the BRAF dimer bound to an inhibitor. The abovementioned properties lack rigorous theoretical verification, so this study compared the interaction mechanisms of four inhibitor types and explored the source of the cooperativity of PHI1 via various computational methods.

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Potential risk of microplastics in plateau karst lakes: Insights from metagenomic analysis.

Environ Res

January 2025

School of Life Science and Engineering, Southwest University of Science and Technology,Mianyang 621010, Sichuan, P.R. China; Engineering Research Center of Biomass Materials, Ministry of Education, Southwest University of Science and Technology, Mianyang 621010, Sichuan, P. R. China. Electronic address:

Microplastic (MP) pollution has become one of global concern. While MP pollution in lakes has been well studied, research on MP sources, distribution, and ecological risks in the Tibetan Plateau is limited. We systematically investigated the MP abundance and distribution in alpine travertine lakes in Jiuzhai nature reserve located in east edge of Qinghai-Tibetan Plateau and assessed the distributions of microbiomes, antibiotic resistance genes (ARGs), and virulence factor genes (VFGs) in water, sediments, and MPs, using macrogenomics.

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For a linking hypothesis in the visual world paradigm to clearly accommodate existing findings and make unambiguous predictions, it needs to be computationally implemented in a fashion that transparently draws the causal connection between the activations of internal representations and the measured output of saccades and reaching movements. Quantitatively implemented linking hypotheses provide an opportunity to not only demonstrate an existence proof of that causal connection but also to test the fidelity of the measuring methods themselves. When a system of interest is measured one way (e.

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Microscopic Origin of the Spatial and Temporal Precision in Biological Systems.

Biophys Rep (N Y)

January 2025

Center for Theoretical Biological Physics, Rice University, Houston, Texas 77005, USA; Department of Chemistry, Rice University, Houston, Texas 77005, USA; Department of Chemical and Biomolecular Engineering, Rice University, Houston, Texas 77005, USA. Electronic address:

All living systems display remarkable spatial and temporal precision, despite operating in intrinsically fluctuating environments. It is even more surprising given that biological phenomena are regulated by multiple chemical reactions that are also random. While the underlying molecular mechanisms of surprisingly high precision in biology remain not well understood, a novel theoretical picture that relies on the coupling of relevant stochastic processes has been recently proposed and applied to explain different phenomena.

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Study of antiplasmodial activity, toxicity, pharmacokinetic profiles of n-methyl-isatin (CHISACN) derivative.

Exp Parasitol

January 2025

Post-graduate Program in Studies in Natural Products and Synthetic Bioactive, Federal University of Paraíba, João Pessoa, PB, Brazil; Laboratory of Toxicological Tests, Federal University of Paraíba, João Pessoa, PB, Brazil; Post-graduate Program in Studies in Development and Technological Innovation in Medicines, Federal University of Paraíba, João Pessoa, PB, Brazil.

One of the main factors that have made it difficult to control malaria is the large number of parasites that are resistant to the usual antimalarial drugs. Therefore, the development of new drugs that are more effective and with low toxicity for humans is necessary. In this work, we evaluated the adduct 2-(3-hydroxy-1-methyl-2-oxoindolin-3-yl) acrylonitrile, also called CHISACN, as a potential antimalarial through in vitro studies, and evaluated its effects in silico and in vivo toxicology.

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