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liquid crystal immunosensors for the selective detection of Escherichia coli with a fast analysis tool

Photonics Research 2024年第7期12卷 1564-1573页

作者： SANDRO C.OlIVEIRA MARIA S.SOARES BÁRBARA V.GONÇalVES ANDREIA C.M.RODRIGUES AMAdeU M.V.M.SOARES RITA G.SOBRal NUNO F.SANTOS JAN NEDOMA PEDRO l.alMEIDA CARlOS marques CICECO-Aveiro Institute of Materials Physics DepartmentUniversity of Aveiro3810-193 AveiroPortugal i3N Physics DepartmentUniversity of Aveiro3810-193 AveiroPortugal Associate laboratory i4HB-Institute for Health and Bioeconomy School of Sciences and TechnologyNOVA University of Lisbon1099-085 LisbonPortugal CESAM-Centre for Environmental and Marine Studies and department of Biology University of Aveiro3810-193 AveiroPortugal department of Telecommunications VSB-Technical University of OstravaOstrava 70800Czech Republic i3N-CENIMAT School of Sciences and TechnologyNOVA University of Lisbon1099-085 LisbonPortugal UnIRE ISELPolytechnic Institute of Lisbon1549-020 LisbonPortugal department of Physics VSB-Technical University of OstravaOstrava 70800Czech Republic

The consumption of contaminated food may cause serious illnesses,and traditional methods to detect Escherichia coli are still associated with long waiting times and high costs given the necessity to transport samples to specialized *** is a need to develop new technologies that allow cheap,fast,and direct monitoring at the site of ***,in this work,we developed optical immunosensors for the selective detection of ***,based on liquid crystal technology,whose molecules can align in different manners depending on the boundary conditions (such as substrates) as well as the environment that they *** glass substrate was functionalized with *** antibody using cysteamine as an intermediate,and a vertical alignment was imposed on the liquid crystal molecules by using DMOAP during *** presence of bacteria disrupts the alignment of the liquid crystal molecules,changing the intensity of light emerging between cross polarizers,measured using a polarized optical microscope and a *** was possible to detect *** in suspensions in the concentration range from 2.8 cells/ml to 2.8×10^(9) cells∕*** was also evaluated,and the sensors were used to analyze contaminated water samples.A prototype was developed to allow faster,in-situ,and easier analysis avoiding bulky instruments.

关键词： crystal alignment analysis

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Ferroelectricity Induced by Oxygen Vacancies in Rhombohedral ZrO2 Thin Films

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Energy & Environmental Materials 2024年第1期7卷 233-241页

作者： Veniero lenzi José P.B.Silva Physics Center of Minho and Porto Universities (CF-UM-UP) University of Minho laboratory of Physics for Materials and Emergent Technologies Lap METUniversity of Minho National Institute of Materials Physics department of Materials Science and Metallurgy

Rhombohedral phase HfxZr1-xO2（HZO,x from 0 to 1） films are promising for achieving robust ferroelectric polarization without the need for an initial wake-up pre-cycling,as is normally the case for the more commonly ... 详细信息

关键词： charged defects ferroelectric polarization rhombohedral phase stability zirconia

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Predicting stable crystalline compounds using chemical similarity

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npj Computational Materials 2021年第1期7卷 99-107页

作者： Hai-Chen Wang Silvana Botti Miguel A.l.marques Institut für Physik Martin-Luther-Universität Halle-Wittenberg06120 Halle(Saale)Germany Institut für Festkörpertheorie und-Optik Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy FacilityMax-Wien-Platz 107743 JenaGermany

We propose an efficient high-throughput scheme for the discovery of stable crystalline *** approach is based on the transmutation of known compounds,through the substitution of atoms in the crystal structure with chemically similar *** concept of similarity is defined quantitatively using a measure of chemical replaceability,extracted by data-mining experimental *** this way we build 189,981 possible crystal phases,including 18,479 that are on the convex hull of *** resulting success rate of 9.72%is at least one order of magnitude better than the usual success rate of systematic high-throughput calculations for a specific family of materials,and comparable with speed-up factors of machine learning filtering *** a characterization of the set of 18,479 stable compounds,we calculate their electronic band gaps,magnetic moments,and *** approach,that can be used as a filter on top of any high-throughput scheme,enables us to efficiently extract stable compounds from tremendously large initial sets,without any initial assumption on their crystal structures or chemical compositions.

关键词： stability similarity crystalline

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Recent advances and applications of machine learning in solidstate materials science

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npj Computational Materials 2019年第1期5卷 394-429页

作者： Jonathan Schmidt Mário R.G.marques Silvana Botti Miguel A.l.marques Institut für Physik Martin-Luther-Universität06120 Halle-WittenbergHalle(Saale)Germany Institut für Festkörpertheorie und-optik Friedrich-Schiller-Universität JenaMax-Wien-Platz 107743 JenaGermany

One of the most exciting tools that have entered the material science toolbox in recent years is machine *** collection of statistical methods has already proved to be capable of considerably speeding up both fundamental and applied *** present,we are witnessing an explosion of works that develop and apply machine learning to solid-state *** provide a comprehensive overview and analysis of the most recent research in this *** a starting point,we introduce machine learning principles,algorithms,descriptors,and databases in materials *** continue with the description of different machine learning approaches for the discovery of stable materials and the prediction of their crystal *** we discuss research in numerous quantitative structure–property relationships and various approaches for the replacement of first-principle methods by machine *** review how active learning and surrogate-based optimization can be applied to improve the rational design process and related examples of *** major questions are always the interpretability of and the physical understanding gained from machine learning *** consider therefore the different facets of interpretability and their importance in materials ***,we propose solutions and future research paths for various challenges in computational materials science.

关键词： learning gained starting

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Machine learning guided high-throughput search of non-oxide garnets

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npj Computational Materials 2023年第1期9卷 1717-1725页

作者： Jonathan Schmidt Hai-Chen Wang Georg Schmidt Miguel A.l.marques Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099 HalleGermany

Garnets have found important applications in modern technologies including magnetorestriction,spintronics,lithium batteries,*** overwhelming majority of experimentally known garnets are oxides,while explorations(experimental or theoretical)for the rest of the chemical space have been limited in scope.A key issue is that the garnet structure has a large primitive unit cell,requiring a substantial amount of computational *** perform a comprehensive search of the complete chemical space for new garnets,we combine recent progress in graph neural networks with high-throughput *** apply the machine learning model to identify the potentially(meta-)stable garnet systems before performing systematic density-functional calculations to validate the *** discover more than 600 ternary garnets with distances to the convex hull below 100 meV⋅atom−*** includes sulfide,nitride,and halide *** analyze their electronic structure and discuss the connection between the value of the electronic band gap and charge balance.

关键词： structure sulfide oxides

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Menopause and cognitive impairment:A narrative review of current knowledge

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World Journal of Psychiatry 2021年第8期11卷 412-428页

作者： Délio marques Conde roberto Carmignani Verdade Ana l R Valadares lucas F B Mella Adriana OrcesiPedro lucia Costa-Paiva department of Gynecology and Obstetrics Federal University of GoiásGoiânia 74605-050GoiásBrazil department of Obstetrics and Gynecology School of Medical SciencesState University of CampinasCampinas 13083-881São PauloBrazil department of Medical Psychology and Psychiatry-Geriatric Psychiatry and Neuropsychiatric Division State University of CampinasCampinas 13083-887São PauloBrazil

A severe impairment of cognitive function characterizes *** cognitive impairment represents a transition between normal cognition and *** frequency of cognitive changes is higher in women than in *** on this fact,hormonal factors likely contribute to cognitive *** this sense,cognitive complaints are more common near menopause,a phase marked by a decrease in hormone levels,especially ***,a tendency toward worsened cognitive performance has been reported in women during *** symptoms(hot flashes,sweating,and dizziness),vaginal dryness,irritability and forgetfulness are common and associated with a progressive decrease in ovarian function and a subsequent reduction in the serum estrogen *** therapy(HT),based on estrogen with or without progestogen,is the treatment of choice to relieve menopausal *** studies conducted to date have reported conflicting results regarding the effects of HT on *** article reviews the main aspects of menopause and cognition,including the neuroprotective role of estrogen and the relationship between menopausal symptoms and cognitive *** present and discuss the findings of the central observational and interventional studies on HT and cognition.

关键词： Menopause Cognition dementia Estrogens Hot flashes Cognitive decline

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The anthocyanin's role on the food metabolic pathways,color and drying processes:An experimental and theoretical approach

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Food Bioscience 2022年第3期47卷 91-110页

作者： Sandra Peñaloza Cornelio delesma Jesús Muñiz lópez-Ortiz A. Instituto de Energías Renovables Universidad Nacional Autónoma de MéxicoPriv.Xochicalco s/nCol.CentroTemixco62580MorelosMexico

This review is intended to cover the works related to the anthocyanin behavior in food that is subjected to *** experimental and theoretical results available in scientific literature are *** increase in anthocyanin concentration has been observed upon thermal ***,a conclusive explanation is still *** accessible studies suggest an increase in concentration during maturations,which could be related to the enzymatic *** possible enzymes involved in such a procedure have also been covered,including their role played in the *** possible activation mechanisms and the related factors such as temperature,pH,oxygen contents and the presence of UV-light irradiation were also ***,the metabolic pathways were also explored including experimental evaluation and theoretical models based on atomistic methodologies such as density functional theory(DFT).This review is aimed to provide a comprehensive overview of the probable mechanisms behind the increase of anthocyanin concentration during drying.

关键词： Anthocyanin Metabolic pathway Pal CHS UFGT HPlC Theoretical model

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Computational screening of materials with extreme gap deformation potentials

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npj Computational Materials 2022年第1期8卷 1482-1491页

作者： Pedro Borlido Jonathan Schmidt Hai-Chen Wang Silvana Botti Miguel A.l.marques Institut für Festkörpertheorie und-optik Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy FacilityMax-Wien-Platz 107743JenaGermany CFisUC Department of PhysicsUniversity of CoimbraRua Larga3004-516CoimbraPortugal Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099HalleGermany

In this work,we present a large-scale study of gap deformation potentials based on density-functional theory calculations for over 5000 *** expected,in most cases the band gap decreases for increasing volume with deformation potentials that can reach values of almost−15 *** find,however,also a sizeable number of materials with positive deformation *** members of this group are halide perovskites,known for their applications in *** then focus on understanding the physical reasons for so different values of the deformation potentials by investigating the correlations between this property and a large number of other material and compositional *** also train explainable machine learning models as well as graph convolutional networks to predict deformation potentials and establish simple rules to understand predicted ***,we analyze in more detail a series of materials that have record positive and negative deformation potentials.

关键词： deformation properties. extreme

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Superconductivity in antiperovskites

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npj Computational Materials 2022年第1期8卷 1424-1433页

作者： Noah Hoffmann Tiago F.T.Cerqueira Jonathan Schmidt Miguel A.l.marques Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099HalleGermany CFisUC Department of PhysicsUniversity of CoimbraRua Larga3004-516CoimbraPortugal

We present a comprehensive theoretical study of conventional superconductivity in cubic antiperovskites materials with composition XYZ_(3) where X and Z are metals,and Y is H,B,C,N,O,and *** starting point are electron–phonon calculations for 397 materials performed with density-functional perturbation *** 43%of the materials are dynamically unstable,we discovered 16 compounds close to thermodynamic stability and with T_(c) higher than 5 *** these results to train interpretable machine-learning models,leads us to predict a further 57(thermodynamically unstable)materials with superconducting transition temperatures above 5 K,reaching a maximum of 17.8 K for ***,the models give us an understanding of the mechanism of superconductivity in *** combination of traditional approaches with interpretable machine learning turns out to be a very efficient methodology to study and systematize whole classes of materials and is easily extendable to other families of compounds or physical properties.

关键词： properties theory perovskite

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Searching for ductile superconducting Heusler X_(2)YZ compounds

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npj Computational Materials 2023年第1期9卷 919-927页

作者： Noah Hoffmann Tiago F.T.Cerqueira Pedro Borlido Antonio Sanna Jonathan Schmidt Miguel A.l.marques Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099 HalleGermany CFisUC Department of PhysicsUniversity of CoimbraRua Larga 3004-516 CoimbraPortugal Max-Planck-Institut für Mikrostrukturphysik Weinberg 2D-06120 HalleGermany

Heusler compounds attract a great deal of attention from researchers thanks to a wealth of interesting properties,among which is *** we perform an extensive study of the superconducting and elastic properties of the cubic(full-)Heusler family using a mixture of ab initio methods,as well as interpretable and predictive machine-learning *** analyzing the statistical distributions of these properties and comparing them to anti-perovskites,we recognize universal behaviors that should be common to all conventional superconductors while others turn out to be specific to the material *** total,we discover a total of eight hypothetical materials with critical temperatures above 10 K to be compared with the current record of T_(c)=4.7 K in this ***,we expect most of these materials to be highly ductile,making them potential candidates for the manufacture of wires and tapes for superconducting magnets.

关键词： ductile compounds superconducting

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