jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Suhair Mohammed Yaseen | Mustafa F. Mahmood | Noor M. Yaseen | Zahraa T. Khudhair
Source: Al-Mustansiriyah Journal of Science (article, 2026-03-30)
Field: Chemistry — Analytical Chemistry

Chemometric Techniques for Enhancing UV-Vis Spectrophotometric Determination of Metal Ions: A Review Background: Trace metal ions play vital roles in living organisms and, at higher concentrations, are important in industrial applications such as food supplement production and polymer manufacturing. Therefore, reliable analytical methods for quantifying metal ions in different samples are urgently needed. Spectrophotometry is a widely used technique for this purpose due to its simplicity, sensitivity, rapid analysis, and cost-effectiveness in pharmaceutical, environmental, and industrial fields. Objective: The simultaneous quantification of multiple analytes in a single sample hinders the classical spectrophotometric methods. To overcome issues such as matrix interference, signal noise, and the need for separation or concentration steps, chemometric techniques combined with spectrophotometry have been proposed as effective solutions. However, despite their advantages, many chemists remain partially or fully unfamiliar with these analytical approaches. Methods: The current review article aims to attract more attention to the concepts of chemometric statistical models and their applications in UV-Vis spectrophotometric determination of metal ions and drug contents, which have been recorded in international publications between 2015 and 2025. We summarized and compared the publications on metal ion determination using only classical UV-Vis spectrophotometry and by using a combination of classical and chemometric techniques; we also compared those of chemometric models for drug spectrophotometric determination. Results: During the past ten years, studies on metal ion determination using chemometric-assisted spectrophotometry represented 32.7% (17 out of 52) of the total published research. In the same period, drug-related chemometric research was about four times higher than metal studies. This difference arises because metal ion analysis usually requires complexation with organic reagents to form colored complexes, while drug determination often relies on their inherent absorption bands without complexation. Conclusions: It is essential for chemists to understand chemometric principles as a modern, essential, and advanced branch of analytical chemistry that opens many new windows for research with many benefits and great facilities. Spectrophotometry ; Analyte ; Metal ions in aqueous solution ; Chemometrics ; Metal ; Matrix (chemical analysis) ; Analytical Chemistry (journal) ; Analytical technique Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Analytical chemistry methods development
Authors: Arun Annamalai | Sundaravadivel Elumalai | Sambasivam Sangaraju | Fathy M. Hassan
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Bottom-up microwave transformation of molecules to carbon dots for detection and encryption applications The development of low-cost, stable, and effective fluorescent materials for detecting carcinogenic water contaminants and antibiotic drugs is a significant step toward protecting the environment and public health. In this work, we have prepared CDs using simple precursors, tartaric acid and di-aminopropane, <i>via</i> a facile, fast, one-step microwave-assisted method in 4 minutes. The as-prepared CDs were thoroughly investigated using sophisticated analytical techniques, including UV-Vis, PL lifetime, HR-TEM, and XRD. The exciting fluorescent excitation-dependent and independent character was revealed by photoluminescence, XPS, and FT-IR measurements, and it was found that CDs were made with a uniform core and an electron-rich surface functional group. Also, the prepared CDs exhibit greater stability in various environmental conditions. Furthermore, the core fluorescent character of CDs was effectively employed to detect Cr<sup>6+</sup> and doxycycline, with lower detection limits of 0.14 and 0.09 µM, among the various metal cation and antibiotic groups. Additionally, it retains its sensitivity in the presence of multiple co-existing metal cations and antibiotics individually. In addition to environmental protection, we have utilized CDs for the secure transport of information <i>via</i> fluorescent ink and anti-counterfeiting security features. This present work displays the multifunctional ability of CDs, that can serve as a potential sensor for toxic metal ions and antibiotics in water based environments and also an excellent information encryptor for secure information transportation. Fluorescence ; Metal ions in aqueous solution ; Metal ; Molecule ; Carbon fibers ; Tartaric acid ; Aggregation-induced emission ; Encryption Carbon and Quantum Dots Applications ; Electromagnetic wave absorption materials ; Microwave-Assisted Synthesis and Applications
Authors: Ping Gao | Yingmin Jiang | Tâp Ha‐Duong | Julien Nicolas
Source: ChemRxiv (article, 2026-01-16)
Field: Chemistry — Organic Chemistry

Coarse-Grained Simulations Predict Thermosensitivity and Hydrolytic Degradation of Vinyl Copolymers Obtained by Radical Ring-Opening Polymerization Thermosensitive vinyl polymers with an upper critical solution temperature (UCST) have gained particular attention in drug delivery applications. However, since the UCST is strongly influenced by various parameters (e.g., copolymer composition, molar mass, concentration, presence of salt), exploring the full range of possibilities to develop effective polymer-based nanocarriers with precisely controlled UCST properties adapted to each biomedical application is very challenging. These developments, generally based on trial-and-error strategies, require extremely time- and resource-consuming experiments. In addition, vinyl copolymers are not degradable, which may hinder their clinical application. Recently, well-defined vinyl copolymers combining both degradability and thermosensitivity properties have been obtained by copolymerizing acrylamide (AAm) and 5,6-benzo-2-methylene-1,3-dioxepane (BMDO) as cyclic ketene acetals (CKA) comonomer, via radical ring-opening polymerization (rROP), leading to much faster degradation under physiological conditions than previously-developed CKA-containing copolymers and even aliphatic polyesters. Nevertheless, such an unprecedented step forward in the field of rROP was left unexplained. Herein, we employed coarse-grained (CG) molecular dynamics (MD) simulations to investigate the thermosensitive behavior and degradability of CKA-containing vinyl copolymers. Our simulations successfully: (i) reproduced the UCST behavior and transition temperature (Tc) value of P(AAm-co-BMDO) copolymers and (ii) revealed that local solvation environments and supramolecular organizations (e.g., aggregation state and steric hindrance) could drastically alter the accessibility of ester groups in P(AAm-co-BMDO), P(MMA-co-BMDO), and P(OEGMA-co-BMDO) copolymers, ultimately rationalizing their experimentally observed degradability under physiological conditions. This approach provides insight at the molecular level into the origin of the thermosensitive and degradable behaviors of CKA-containing vinyl copolymers and provides a predictive framework for the design of biodegradable polymer materials for biomedical applications. Copolymer ; Upper critical solution temperature ; Polymerization ; Polymer ; Vinyl polymer ; Molecular dynamics ; Dispersity ; Hydrolysis Advanced Polymer Synthesis and Characterization ; Hydrogels: synthesis, properties, applications ; Polymer Science and PVC
Authors: Chengjuan Wang | Hui Ji | Mingan Zhang | Y. B. Zhao | Jiaqi Tao | Yang Liu | Chin Keong Ang | Wei Zhai | Boo Cheong Khoo | Yong Yang
Source: Advanced Functional Materials (article, 2026-01-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultralight PDMS‐Based Aerogels for Electromagnetic‐Acoustic Wave Absorption in Harsh Environment ABSTRACT Polydimethylsiloxane (PDMS) exhibits multiphysical responsiveness, enabling versatile forms from coatings to foams that emphasize robustness and functionality. However, the development of ultralight PDMS‐based aerogels remains unexplored, particularly for systems demanding concurrent electromagnetic and acoustic wave absorption while withstanding challenges from harsh environment. Herein, we report a green and low‐cost dual‐template method, exploiting the complementary packing behaviors of fine salt and large sugar for the scalable and shape‐customizable fabrication of PDMS‐based aerogels. They exhibit ultralight weights ranging from 37.3 to 66.5 mg cm −3 , which breaks the density limit of traditional PDMS foams (≈100 mg cm −3 ). Based on the dielectric optimization of single‐walled carbon nanotubes (SWCNTs)/aramid fibers (AFs), as well as a highly adjustable multiscale porosity spanning from the nano to millimeter range, efficient absorption of electromagnetic energy (436.72 dB cm 3 g −1 of specific reflection loss and 84.21 GHz cm 3 g −1 of specific effective absorption bandwidth) and acoustic energy (noise reduction coefficient &gt; 0.24) is achieved. Furthermore, the aerogels demonstrate exceptional capability in thermal insulation, flame retardancy, elastic recovery, hydrophobicity and corrosion resistance. This multifunctionality, combined with their ultralow density, positions SWCNTs/AFs/PDMS aerogels as promising candidates for lightweight and multifunctional protective layers or structural encapsulation components in aerospace and flexible electronic systems. Polydimethylsiloxane ; Fabrication ; Aerogel ; Carbon nanotube ; Porosity ; Dielectric ; Absorption (acoustics) ; Reflection loss ; Thermal Electromagnetic wave absorption materials ; Acoustic Wave Phenomena Research ; Flame retardant materials and properties
Authors: Rifat Roshan | Aisha Sethi | Shamsa Bibi | Yasmeen Qureshi | Muhammad Akram | Hosh Muhammad Lashari | Rida Siddique
Source: Pakistan Journal of Pharmaceutical Sciences (article, 2026-01-16)
Field: Materials Science — Materials Chemistry

Synthesis Of Silver Nanoparticles Via Eco-Friendly Green Chemistry From Fragaria Nubicola Collectively, this study establishes a robust, cost-effective, and eco-friendly strategy for the synthesis of silver nanoparticles using F. nubicola. The notable antioxidant activity and green synthesis approach underscore the potential applicability of these AgNPs in nanomedicine, particularly in diagnostic and therapeutic applications. Silver nanoparticle ; Green chemistry ; Nanoparticle ; Green tea ; Antioxidant Nanoparticles: synthesis and applications ; Water and Wastewater Treatment ; Moringa oleifera research and applications
Authors: Aleksander E. P. Durumeric | Yaoyi Chen | Aldo S. Pasos-Trejo | Frank Noé | Cecilia Clementi
Source: Refubium (Universitätsbibliothek der Freien Universität Berlin) (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Learning data-efficient coarse-grained molecular dynamics from forces and noise Molecular dynamics (MD) simulations are essential for elucidating biomolecular function, yet the computational cost of all-atom models often limits their reach. Machine-learned coarse-grained (MLCG) models offer a solution by simplifying the representation while maintaining near-atomistic accuracy. However, the training of MLCG models currently requires vast amounts of force-labeled sample conformations from reference atomistic MD. Here, we overcome this limitation by unifying the training of MLCG models with the principles of generative diffusion models. We demonstrate that accurate high-dimensional distributions of molecular ensembles can be recovered by integrating traditional force-matching with denoising objectives. This framework enables the construction of physically consistent and stable force fields while reducing atomistic data requirements by up to two orders of magnitude. Validated across diverse protein folds and scales, our work establishes a bridge between molecular dynamics simulation and modern generative learning, substantially lowering the computational cost of constructing accurate MLCG models and broadening their applicability to large biomolecular systems. Molecular dynamics ; Representation (politics) ; Noise (video) ; Generative grammar ; Work (physics) ; Computational model ; Generative model ; Force field (fiction) Machine Learning in Materials Science ; Protein Structure and Dynamics ; Block Copolymer Self-Assembly
Authors: Ihor Sukhenko | Volodymyr L. Karbivskyy
Source: Research Square (preprint, 2026-02-06)
Field: Materials Science — Materials Chemistry

Climbing the ladder: a method for identifying promising copper-lead apatites Robustness (evolution) ; Climbing ; Symmetry (geometry) ; Work (physics) ; Substitution (logic) Electronic and Structural Properties of Oxides ; Copper-based nanomaterials and applications ; Physics of Superconductivity and Magnetism
Authors: Fanxing Zhou | Chen Zhang | Lingyu Sun | Yiyun Fang | Siming Zheng | Lina Hu | Mengyang Shen | Zhen Zhao | Wei Hao Xu | Yunqiang Sun | Zi-Qiang Rong
Source: Beilstein Journal of Organic Chemistry (article, 2026-03-16)
Field: Chemistry — Organic Chemistry

Recent advances in the stereoselective synthesis of distal biaxially chiral molecules Molecules bearing 1,3-dual axial and more distal axial chiralities are widely applied in chiral ligands, natural products, and anticancer agents, with their unique spatial configurations endowing them with distinctive functions and values. Although significant progress has been made in the asymmetric synthesis of distal biaxial chirality, overcoming the challenges of steric complexity and dynamic stability to achieve efficient and general construction remains a critical issue. This review summarizes recent advances in the field of distal biaxial chirality, highlighting three major synthetic strategies: direct one-step construction of distal biaxial chirality, multistep sequential generation, and conversion from central to biaxial chirality, with the aim of providing new perspectives and methodologies for further development in this area. Steric effects ; Stereoselectivity ; Molecule ; Field (mathematics) ; Bearing (navigation) ; Small molecule ; Axial chirality ; Chirality (physics) Axial and Atropisomeric Chirality Synthesis ; Asymmetric Synthesis and Catalysis ; Molecular spectroscopy and chirality
Authors: Kritika | Ritika Kubba | Loveneesh Kumar | Sagar Panchal | Anil Kumar | Indrajit Roy
Source: Scientific Reports (article, 2026-01-23)
Field: Materials Science — Materials Chemistry

Probing into the binding mechanism of phosphorus(V)-corrole with hemoglobin using photophysical and computational approach Phosphorus containing corroles are a promising category of functional macrocyclic compounds with significant biomedical applications, especially in photodynamic treatment (PDT). Despite their increasing significance, mechanistic understanding of their interactions with biological macromolecules particularly transport proteins, is remains predominantly unexplored. In this study, we report for the first time the binding interaction of a novel phosphorus-substituted corrole (1P) with human haemoglobin (Hb), a heme-containing tetrameric protein essential for systemic transport and therapeutic efficacy. This study uses an integrated spectroscopic and computational approach. Our spectroscopic findings suggested the formation of a stable ground-state complex between corrole and Hb. At 303 K, the binding constant (Kb = 3.72 × 105) and change in Gibbs free energy (∆G = -32.3 kJmol− 1) suggested a spontaneous and favorable Hb-corrole interaction. Molecular docking results further support these findings, with a docking score of -3.92 kcal/mol. The MMGBSA study revealed binding free energies of -35.01 kcal/mol suggesting a strong and energetically favourable interaction. Moreover, hydrogen bonding and RMSD/Rg analysis further validated complex stability. Overall, these findings highlight a strong affinity between corrole and Hb, suggesting that hemoglobin could serve as a potential transport carrier, providing novel insights into hemoprotein-mediated drug delivery and therapeutic uses. Corrole ; Docking (animal) ; Macromolecule ; Hemoglobin ; Hydrogen bond ; Binding site ; Plasma protein binding ; Gibbs free energy Porphyrin and Phthalocyanine Chemistry ; Photodynamic Therapy Research Studies ; Hemoglobin structure and function
Authors: sedigheh hatami | Khaled Chahrour | Joelle El Fakhouri | Fares Mohammed | Rana Sabouni | Ghaleb A. Husseini
Source: International Journal of Molecular Sciences (article, 2026-02-04)
Field: Chemistry — Inorganic Chemistry

Metal–Organic Framework-Based Drug Delivery Systems for Cancer Therapy: A Review Cancer remains one of the most significant global health challenges, with conventional treatments limited by side effects and resistance to drugs. The unique properties of metal-organic frameworks (MOFs), which offer high surface areas, tunable structures, and biodegradable properties, make them promising candidates for cancer therapy. This review focuses on MOF-based drug delivery systems for cancer treatment in biomedical applications. This article discusses various synthesis methods, drug-loading strategies, and cytotoxicity considerations. The relationship between the basic chemistry of MOFs and their biomedical applications is elucidated by how each feature directly affects MOF performance in cancer drug delivery. Therefore, this review is a practical and complete guide for researchers working to translate MOFs into effective cancer treatments. Moreover, the role of stimuli-responsive MOFs in cancer therapy is highlighted, along with recent studies demonstrating the effectiveness of MOF-based drug delivery systems. Overall, MOFs offer opportunities for advancing cancer treatment and controlled drug delivery. Drug delivery ; Cancer ; Cancer treatment ; Cancer therapy ; Drug ; Cancer drugs ; Targeted drug delivery Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Nanoparticle-Based Drug Delivery
Authors: Hao Gu | Suifeng Xiong | Zhongyang Yu | Futing Sun | Chao Guo | Jingyu Zhang | Wen Chen | Yunluo Wang | Zesen Gao | Haoxuan Li | Xinyue Zhao | Xiaohan Zhang | Qian Sun | Lili Yang | Yongzhe Wang | He Zhu | Yufeng Shan | Haijie Chen | Ning Dai
Source: Nano Research (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Semimetallic Nb/Ta-Te phases with charge density wave for mid- and long-wave infrared detection Charge density wave (CDW), which typically opens a narrow energy gap near the Fermi level, is highly sensitive to low-energy photon excitations, providing a compelling basis for infrared detectors. Here, we systematically investigated one-dimensional (1D) NbTe<sub>4</sub> and TaTe<sub>4</sub>, as well as two-dimensional (2D) NbTe<sub>2</sub> and TaTe<sub>2</sub>, from the binary Nb/Ta<strong>-</strong>Te systems for mid- and long-wave infrared detection. They all exhibit notable infrared photoresponse under zero-bias (self-powered) operation governed by the photothermoelectric effect. NbTe<sub>2</sub>, in particular, achieves detectivities of 1.64×10<sup>8</sup> and 1.29×10<sup>8</sup> Jones under illumination of 4 μm and 8.47 μm infrared lights, respectively. Using artificial intelligence, super-resolution reconstruction was realized to enhance images obtained from photodetector-based single-pixel imaging, laying an important foundation for computing-in-memory integration. This work highlights Nb/Ta<strong>-</strong>Te phases as promising candidates for infrared detectors, paving the way for next-generation room-temperature, low-power intelligent infrared optoelectronic systems. Infrared ; Binary number ; Photon ; Charge (physics) ; Charge density wave ; Band gap ; Energy (signal processing) ; Diode 2D Materials and Applications ; Topological Materials and Phenomena ; Advanced Thermoelectric Materials and Devices
Authors: Yu Wang | Fan Yang | Kaikun Xu | Li Yuan | Jun Zhu | Jingjie Zhang | Zhenchao Tang | Yatao Bian | Cheng Chang | Yonghong Tian | Jianhua Yao
Source: bioRxiv (Cold Spring Harbor Laboratory) (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

MolSpecFlow: Mass-Constrained Hybrid Flow Matching for Joint Molecular-Spectral Analysis Abstract Identifying the “dark matter” of the chemical universe requires bridging the fundamental gap between molecules and mass spectra. Existing approaches struggle to accurately map between these distinct data formats, often yielding results that are either chemically implausible or inconsistent with the physical evidence. We introduce MolSpecFlow, a unified foundation model pretrained on 100 million molecules and 42 million spectra, which leverages a hybrid flow matching framework to orchestrate optimal transport paths for spectral peaks and discrete probability flows for molecular tokens. Furthermore, to guarantee the physicochemical validity of the generated structures, we incorporate explicit rule-based constraints into the generative process, utilizing a token-level mass control mechanism that strictly enforces alignment with the precursor molecular weight. MolSpecFlow establishes a new state-of-the-art on the MassSpecGym benchmark, surpassing diffusion and retrieval baselines in de novo generation (Top-1 accuracy +35%), spectral simulation, and molecular retrieval, demonstrating the power of physics-grounded unified modeling. Matching (statistics) ; Bridging (networking) ; Flow (mathematics) ; Generative model ; Generative grammar ; Joint (building) ; Power flow ; Probability mass function Machine Learning in Materials Science ; Molecular spectroscopy and chirality ; Scientific Computing and Data Management
Authors: Ivan Kopal | Juliána Vršková | Ivan Labaj | Marta Harničárová | Ján Valíček
Source: Journal of Applied Mathematics and Computational Mechanics (article, 2026-03-01)
Field: Materials Science — Polymers and Plastics

Modeling the effect of carbon black type and dosage on the mixing dynamics of rubber blends using a general regression neural network Journal of Applied Mathematics and Computational Mechanics, Prace Naukowe Instytutu Matematyki i Informatyki, Politechnika Częstochowska, Scientific Research of the Institute of Mathematics and Computer Science, Czestochowa University of Technology Mixing (physics) ; Artificial neural network ; Natural rubber ; Computational mechanics ; Type (biology) ; Black box ; Dynamics (music) ; Carbon black Polymer Nanocomposites and Properties ; Advanced Physical and Chemical Molecular Interactions ; Neural Networks and Applications