jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alessandra Mendonça Teles de Souza | Bárbara Abrahim-Vieira | Paloma Wetler Meireles Carreiros Assumpção | Raissa Alves da Conceição | Gil Mendes Viana | Bárbara Bedor | Maria Cláudia Cavalcanti | Thiago da Silva Honório | Carlos Rangel Rodrigues | Lúcio Mendes Cabral
Source: ChemistrySelect (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Thiourea as a Promising Scaffold for Development of Agents Toward TriTryp Diseases Abstract Thiourea has emerged as a versatile scaffold and a promising candidate for developing novel therapeutics against TriTryp diseases. This review explores the medicinal chemistry aspects of thiourea derivatives, highlighting their potential for Chagas Disease, African trypanosomiasis/sleeping sickness, and leishmaniasis. The discussion encompasses general synthetic approaches, physicochemical properties, and updates readers on the diverse structural substitutions on the thiourea scaffold governing potent molecules. The thiourea derivatives reviewed here demonstrated equipotent or superior activities compared to current chemotherapeutic agents. Early preclinical in silico assessments suggest favorable pharmacokinetic profiles and low toxicological potential. However, elucidating the molecular mechanisms and targets of these compounds remains a critical knowledge gap. Expanding the use of in silico tools is proposed as an effective strategy for designing novel antiparasitic drugs. Leveraging existing knowledge on thiourea derivatives holds promise in addressing TriTryp diseases more effectively. Thiourea ; In silico ; Antiparasitic ; Scaffold ; Computational biology ; Pharmacology ; Combinatorial chemistry ; Chemistry ; Medicine ; Biology ; Biochemistry ; Pathology Synthesis and Biological Evaluation ; Trypanosoma species research and implications ; Research on Leishmaniasis Studies
Authors: Xiaomeng Li | Wenbo Liu | Li Li | Xuxi Liu | Xinyi Li | Songyuan Guo | Weichen Xu | Wan Xu | Jing Guo | Hong Wang | Clive A. Randall
Source: Journal of Advanced Ceramics (article, 2025-10-05)
Field: Materials Science — Ceramics and Composites

Energy efficient sintering of high-performance ceramics Developing high efficiency sintering technologies with mild conditions is crucial for reducing energy consumption and manipulating performances of ceramics. However, sintering ceramics at low temperatures in short times without pressure is challenging, due to their high melting points. Inspired by microwave resonance and dissolution-precipitation phenomena, an energy efficient sintering, microwave cold sintering process (MW-CSP), is proposed here to densify high-performance ceramics with significantly reduced sintering times and temperatures under pressureless conditions during the sintering stage. A range of ceramics including chlorides, oxides, phosphates and molybdates with various applications are shown to be well sintered by MW-CSP. TEM and phase-field simulation results demonstrate that the combination of transient liquid phase and microwave resonance improves the driving force of sintering. The mechanical and dielectric properties of selected materials are improved by 50 ~ 95%, while the energy consumption of MW-CSP is dramatically reduced by over 97% compared to other pressureless sintering technologies. These findings highlight the great potential of MW-CSP in efficiently densifying high-performance ceramics, opening up possibilities for energy saving sintering. Sintering ; Ceramic ; Microwave ; Melting point ; Energy consumption ; Efficient energy use ; Structural material ; Microstructure ; Phase (matter) Advanced ceramic materials synthesis ; Additive Manufacturing and 3D Printing Technologies ; Recycling and utilization of industrial and municipal waste in materials production
Authors: Shirley Marfisi | Ana Paula Rondina Correa | Michael Kluchuikon | Alexis Cova‐Bonillo | Rayda Patiño-Camino | Mario Lobo | José López
Source: Journal of Surfactants and Detergents (article, 2025-01-12)
Field: Chemistry — Organic Chemistry

Macroscopic thermodynamic properties of ionic micellar solutions depending on physicochemical formulation for the sodium dodecyl sulfate/sodium sulfate/water/<i>n</i>‐heptane/1‐pentanol system Abstract This work characterized the macroscopic thermodynamic properties of ionic micellar solutions. Formulation‐composition studies were done along one dimension by varying the salinity (S) or oil–water ratio (WOR) in mixtures of sodium dodecyl sulfate, sodium sulfate, water, n ‐heptane, and 1‐pentanol at 25°C and 1 atm. Material balance and multiple regression models were used to get the partial, mixed, and excess molar volumes. The UNIFAC local composition model, coupled with Debye–Hückel theory, was employed to calculate activity coefficients and dimensionless Gibbs energies (partial, mixed, and excess). The equilibrium SOW systems exhibited phase transitions (WI‐WIII‐WII), with micellar solubilization increasing as salinity increased at constant WOR. Solubilization peaked at the optimal formulation, and further increases in WOR enhanced solubilization up to the formation of a single‐phase system. Deviations from ideal behavior, in the thermodynamic properties between aqueous and oil micellar solutions, were mainly due to chemical interaction of solutes () respect to solvents (). Negative values of the Gibbs energy of mixing confirmed the stability of the liquid phases and their extension to the liquid–liquid equilibrium. The response surfaces V = f(WOR, S) and G E /RT = f(WOR, S) represent the macroscopic thermodynamic behavior of micellar solutions as a function of physicochemical formulation. These results can be extended to other colloidal systems for the design of formulations with surfactants and anionic salts, oriented to the diagnosis and resolution of problems in real systems, both at laboratory and industrial level. Chemistry ; Gibbs free energy ; Thermodynamics ; Activity coefficient ; Heptane ; Sodium sulfate ; Micellar solutions ; Sodium dodecyl sulfate ; Aqueous solution ; Phase (matter) ; Micelle ; Sodium ; Physical chemistry ; Chromatography ; Organic chemistry Surfactants and Colloidal Systems ; Thermodynamic properties of mixtures ; Chemical and Physical Properties in Aqueous Solutions
Authors: Yuying Jiang | Xinyu Chen | Hongyi Ge | Xixi Wen | Mengdie Jiang | Yuan Zhang
Source: Frontiers in Plant Science (article, 2025-06-04)
Field: Chemistry — Analytical Chemistry

THz image recognition of moldy wheat based on multi-scale context and feature pyramid Wheat is susceptible to mold growth due to storage conditions, which subsequently affects its quality; therefore, timely and rapid identification of moldy wheat is critically important. In order to achieve high-precision recognition and class classification of wheat with different degrees of mold, a multi-scale context and feature pyramid based moldy wheat recognition network (MSCFP-Net) is proposed. Firstly, the network uses the residual network ResNeXt as the baseline network, and incorporates a multi-scale contextual feature extraction module, which is more helpful to determine the important discriminative regions in the whole image to extract more image detail features. In addition, a coordinated attention mechanism module is introduced to perform global average pooling from both directions to learn the importance of different regions in the input features in a dynamically weighted manner. Moreover, a bidirectional feature pyramid network is embedded into the baseline model, so that certain coarse-grained features and fine-grained features are retained in the processed output features at the same time to improve the network recognition accuracy. Compared with the baseline network, the four evaluation indexes of Accuracy, Precision, Recall and F1-Score of MSCFP-Net are improved by 1.08%, 1.25%, 0.53% and 0.91%, respectively. In addition, a series of comparison experiments and ablation experiments show that the classification network constructed in this paper has the best fine-grained classification performance for moldy wheat THz images. Pyramid (geometry) ; Artificial intelligence ; Computer science ; Feature (linguistics) ; Pattern recognition (psychology) ; Context (archaeology) ; Discriminative model ; Pooling ; Feature extraction ; Data mining ; Mathematics Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Identification and Quantification in Food
Authors: Yonggang Zhao | Ning Yang | Yi Chen | Xingting Li | Luyao Wang | Peng Wang | Guangzhi Dong
Source: Ceramics (article, 2025-07-13)
Field: Materials Science — Materials Chemistry

Ferroelectric and Piezoelectric Properties of (Mg1/3Nb2/3)4+-Doped Bismuth Sodium Titanate Ceramics Lead-free (Bi1/2Na1/2)(Ti1−x(Mg1/3Nb2/3)x)O3 ceramics were synthesized using the solid-phase method, and the effects of varying (Mg1/3Nb2/3)4+ content, substituting for Ti4+ ions at the B-site of the BNT perovskite lattice, on piezoelectric performance were systematically investigated. The influence of sintering temperature on both piezoelectric and ferroelectric properties was also explored, revealing that sintering temperature significantly affects both the microstructure and the electrical properties of the ceramics. The results indicate that the incorporation of (Mg1/3Nb2/3)4+ significantly enhances the piezoelectric and ferroelectric properties of BNT ceramics. Specifically, a maximum piezoelectric constant of 91 pC/N was achieved at a sintering temperature of 1160 °C and a doping concentration of x = 0.01. By comparing the ferroelectric properties across different doping levels and sintering temperatures, this study provides valuable insights for further design and process optimization of BNT-based piezoelectric materials. Bismuth titanate ; Materials science ; Piezoelectricity ; Bismuth ; Ferroelectricity ; Doping ; Ceramic ; Mineralogy ; Composite material ; Optoelectronics ; Chemistry ; Dielectric ; Metallurgy Ferroelectric and Piezoelectric Materials ; Microwave Dielectric Ceramics Synthesis ; Acoustic Wave Resonator Technologies
Authors: Xiaoyu Wu | Quan Liu | Jianwen Jiang
Source: Chemical Engineering Journal (article, 2025-08-10)
Field: Chemistry — Inorganic Chemistry

Discovering robust metal-organic frameworks with open copper sites for precombustion CO2 capture: Data-efficient exploration and exploitation by active learning Copper ; Metal-organic framework ; Key (lock) ; Environmental science ; Computer science ; Biochemical engineering ; Chemistry ; Engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Crystallography and molecular interactions
Authors: Nils Holle | Sebastian Walfort | Riccardo Mazzarello | Martin Salinga
Source: Communications Materials (article, 2025-03-29)
Field: Materials Science — Materials Chemistry

Effect of Peierls-like distortions on transport in amorphous phase change devices Today, devices based on phase change materials (PCMs) are expanding beyond their traditional application in non-volatile memory, emerging as promising components for future neuromorphic computing systems. Despite this maturity, the electronic transport in the amorphous phase is still not fully understood, which holds in particular for the resistance drift. This phenomenon has been linked to physical aging of the glassy state. PCM glasses seem to evolve towards structures with increasing Peierls-like distortions. Here, we provide direct evidence for a link between Peierls-like distortions and local current densities in nanoscale phase change devices. This supports the idea of the evolution of these distortions as a source of resistance drift. Using a combination of density functional theory and non-equilibrium Green's function calculations, we show that electronic transport proceeds by states close to the Fermi level that extend over less distorted atomic environments. We further show that nanoconfinement of a PCM leads to a wealth of phenomena in the atomic and electronic structure as well as electronic transport, which can only be understood when interfaces to confining materials are included in the simulation. Our results therefore highlight the importance and prospects of atomistic-level interface design for the advancement of nanoscaled phase change devices. Amorphous solid ; Phase change ; Materials science ; Condensed matter physics ; Phase (matter) ; Chemical physics ; Physics ; Crystallography ; Chemistry ; Engineering physics ; Quantum mechanics Phase-change materials and chalcogenides ; Metallic Glasses and Amorphous Alloys ; Thin-Film Transistor Technologies
Authors: Shishir Mundra | Mohit Pundir | Barbara Lothenbach | David S. Kammer | Ueli Angst
Source: ArXiv.org (preprint, 2025-01-20)
Field: Chemistry — Electrochemistry

Navigating the Complexities of Multiple Redox State Interactions in Aqueous Systems Numerous aqueous systems host elements in multiple redox states, with wide ranging implications such as their influence on the formation/dissolution of minerals, water toxicity, and nutrient cycling. To uncover governing mechanisms and complex chemical interactions in aqueous systems, reactive-transport models have increasingly gained importance. However, their predictive capabilities remain limited because existing approaches struggle to accurately account for the full complexities of redox reactions. Here, we develop a reactive-transport framework that leverages recent advancements in thermodynamic modelling, speciation chemistry, and redox kinetics. Distinct from traditional models, we uniquely treat redox kinetics along with transport as transient phenomena, decoupled from Gibbs free energy minimisation. Ensuring ion concentrations are governed by non-equilibrium rate laws, this approach allows predicting the tempo-spatial distribution of speciation and precipitation of species across oxidation states. We illustrate the versatility of our framework through two case studies: manganese speciation in natural waters and the fate of dissolved iron in aqueous/porous media. Our framework significantly enhances the modelling of a diverse range of redox-sensitive environments. Redox ; Aqueous solution ; State (computer science) ; Computer science ; Chemistry ; Inorganic chemistry ; Algorithm ; Physical chemistry Electrochemical Analysis and Applications
Authors: Md Imran Hossain | Linzhi Yu | Hümeyra Çağlayan
Source: Optical Materials Express (article, 2025-09-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Inverse metasurface design enabling arbitrary spectral and polarization control Metasurface has unusual light-matter interactions and possesses a distinctive capacity to control the electromagnetic wave’s amplitude, phase, and polarization. It is challenging to come up with a well-designed metasurface that supports the desired optical response. The conventional design approach requires extensive parameter sweeps, trial-and-error in design space, and hours of computational efforts and resources. Deep learning has recently gained attention in optics and photonics and is increasingly being applied to solve design and optimization problems. In this work, a framework consisting of a conditional generative adversarial network and a residual network-based neural network simulator is presented that has been trained to predict the geometry and transmission spectra of the metasurfaces within a moment. The framework takes a set of transmitted complex electric fields. It can generate a potential candidate metasurface unit cell corresponding to the user-defined spectra. The simulator network can predict the transmission spectra of metasurfaces with complex shapes and diverse geometries. The framework has the potential to significantly accelerate the design and simulation of metasurfaces, with promising applications in spectral filtering, polarization conversion, and beam shaping in micro and nanoscale devices. Polarization (electrochemistry) ; Artificial neural network ; Photonics ; Inverse problem ; Transmission (telecommunications) ; Set (abstract data type) ; Beam splitter ; Inverse ; Inversion (geology) Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Xianke Wan | Yangyang Li | Yixin Wang | Yifan Li | Chao Zhang
Source: Symmetry (article, 2025-06-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Advances in Chiral and Achiral Metasurfaces Under Symmetry Preservation and Breaking Structural symmetry preservation and breaking play important roles in optical manipulation at subwavelength scales. By precisely engineering the symmetry of the nanostructures, metasurfaces can effectively realize various optical functions such as polarization control, wavefront shaping, and on-chip optical integration, with promising applications in information photonics, bio-detection, and flexible devices. In this article, we review the recent advances in chiral and achiral metasurfaces based on symmetry manipulation. We first introduce the fundamental principles of chiral and achiral metasurfaces, including methods for characterizing chirality and mechanisms for phase modulation. Then, we review the research on chiral metasurfaces based on material type and structural dimensions and related applications in high-sensitivity chiral sensing, reconfigurable chiral modulation, and polarization-selective imaging. We then describe the developments in the application of achiral metasurfaces, particularly in polarization-multiplexed holography, phase-gradient imaging, and polarization-insensitive metalenses. Finally, we provide an outlook on the future development of chiral and achiral metasurfaces. Symmetry breaking ; Theoretical physics ; Physics ; Symmetry (geometry) ; Computer science ; Astrobiology ; Mathematics ; Particle physics ; Geometry Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Roxana González | Sophia Laposchan | Erik Riedel | Anna Fürst | Naomi O'Sullivan | Wassim Gabriel | Mathias Wilhelm | Percy A. Knolle | Guillaume Médard | Bernhard Küster | Chien‐Yun Lee
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-04-27)
Field: Chemistry — Spectroscopy

High-throughput chemical proteomics workflow for profiling protein citrullination dynamics Abstract Citrullination is a post-translational modification implicated in autoimmune and inflammatory diseases, yet its low abundance and lack of effective enrichment tools have limited proteome-wide analysis. Here, we developed a robust chemical proteomics workflow with improved specificity and throughput. This method builds upon glyoxal-based derivatization and incorporates a cleavable biotin linker for efficient peptide enrichment, release, and identification via mass spectrometry. Benchmarking across biological systems demonstrated a &gt;10-fold increase in the detection of citrullinated peptides (&gt; 150-fold increase in intensity) at sub-0.1% abundance. Applying the workflow to mouse brain tissue and human primary neutrophils revealed dynamics and condition-specific changes in the citrullinome, including previously uncharacterized sites and regulatory processes. Notably, extensive citrullination of linker histone H1 and structural proteins such as lamin B1 in ionomycin-activated neutrophils suggests broad remodeling of cell architecture via citrullination. This workflow enables proteome-wide mapping of citrullination sites and facilitates its study across diverse biological contexts. Profiling (computer programming) ; Workflow ; Proteomics ; Citrullination ; Computational biology ; Computer science ; Posttranslational modification ; Throughput ; Chemistry ; Biology ; Biochemistry ; Amino acid ; Citrulline ; Gene ; Database Advanced Proteomics Techniques and Applications ; Electrochemical sensors and biosensors
Authors: A. Pozza | A. Martel | Michael E. Moir | Tamim A. Darwish | K. Wimalan | Alexandros Koutsioubas | Sophie Combet | F. Bonneté
Source: Protein Science (article, 2025-08-15)
Field: Chemistry — Electrochemistry

Unraveling <scp>ShuA</scp> detergent‐induced colloidal behavior in solution: A comprehensive <scp>SEC</scp>‐<scp>MALS</scp>, <scp>SAXS,</scp> and <scp>SANS</scp> study In this study, we investigate the detergent-induced behavior of the integral membrane protein ShuA in solution, focusing on its interactions with octyl polyoxyethylene (OPOE) and n-dodecyl-β-D-maltoside (DDM). Using a combination of size-exclusion chromatography coupled with multi-angle light scattering (SEC-MALS) and small-angle scattering techniques (SAXS and SANS), we provide a detailed characterization of the protein-detergent complex (PDC) behavior under varying conditions. Our results reveal that ShuA remains monomeric in 1% OPOE, whereas in 0.5 mM DDM, it undergoes a reversible monomer/dimer equilibrium that shifts towards a monodisperse, monomeric state with increasing DDM concentration to 7.5 mM, highlighting the significant influence of detergent type and concentration on protein colloidal stability. These findings have direct implications for membrane protein purification and structural studies, particularly in crystallization and cryo-EM sample preparation. The study emphasizes the necessity of optimizing detergent conditions to ensure monodispersity and structural integrity, preventing detergent-induced artifacts that could affect structural interpretations. Importantly, our results highlight the power of the SEC-MALS technique in determining oligomeric or association equilibrium states, detecting weak intermolecular interactions often overlooked in conventional SEC, and achieving this even in the particularly complex case of MPs. By integrating advanced scattering techniques, this work contributes valuable insights into MP colloidal behavior, refining strategies for structural characterization and providing a framework for optimizing detergent conditions in biochemical and biophysical studies. Chemistry Electrochemical Analysis and Applications ; Mass Spectrometry Techniques and Applications ; Spectroscopy and Quantum Chemical Studies
Authors: William C. Hahn | Kazuaki Kawahara | Shun Sasano | Bin Feng | N. Shibata | Yuichi Ikuhara | Klaus van Benthem
Source: Journal of the American Ceramic Society (article, 2025-10-24)
Field: Materials Science — Materials Chemistry

Dopant diffusion and segregation of iron in a near 45° (100) twist grain boundary in SrTiO <sub>3</sub> Abstract Dopant segregation is a key contributor to interfacial stability and the macroscopic physical properties of polycrystalline materials. Near 45° (100) twist grain boundaries were diffusion bonded either from Fe‐doped SrTiO 3 single crystals, or nominally undoped single crystals after a thin film of iron was deposited onto the single crystal surface prior to diffusion bonding. After diffusion bonding, scanning transmission electron microscopy characterization detected increased Fe signals from the grain boundary cores of both types of bicrystals. Fe enrichment occurred either by segregation from the doped single crystals or by dopant out‐diffusion into the bulk away from the deposited layer. Quantitative energy dispersive X‐ray spectroscopy experiments identified that the grain boundary prepared after Fe deposition was characterized by much higher dopant enrichment compared to the case after diffusion bonding of two doped single crystals. Additional thermal annealing of the bicrystal formed after iron layer deposition caused a decrease in iron enrichment approaching the excess observed for the diffusion‐bonded doped single crystals. The experimental results demonstrate that, dependent on the method of doping, extended thermal annealing of bicrystals may be necessary after diffusion bonding to achieve equilibrium grain boundary excess quantities. Grain boundary ; Dopant ; Annealing (glass) ; Grain boundary diffusion coefficient ; Crystallite ; Doping ; Single crystal ; Analytical Chemistry (journal) Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials ; Semiconductor materials and devices