jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anand Kumar | Gebremichael Gebremedhin Hailu | ABHIRUP MITRA | Sadaqat Ali | Sapna Baghel | Zefu Wang | Yang Liu | Wen Xia | Yantao Yin | Shucheng Liu | Shuai Wei
Source: Foods (article, 2026-03-16)
Field: Materials Science — Biomaterials

Chitosan-Based Active Packaging for Shrimp Preservation: Development, Functionalization, and Industrial Prospects The global demand for sustainable and effective food preservation techniques has spurred significant interest in biodegradable packaging materials, with chitosan films emerging as a promising solution for extending the shelf life of highly perishable seafood products such as shrimp. This review systematically summarizes recent advances in the development, characterization, and functional enhancement of chitosan-based films for shrimp. Chitosan, derived from chitin, has inherent antimicrobial, antioxidant, and biodegradable properties, making it an ideal candidate for eco-friendly packaging. The key physicochemical and functional properties of chitosan films, including their mechanical strength, barrier performance, and structural characteristics, are discussed. Functional enhancements, such as the incorporation of natural bioactive compounds (e.g., essential oils and plant extracts) and nanofillers, have been shown to significantly improve the antimicrobial efficacy, oxygen and water vapor barrier properties, and mechanical stability of films. A critical aspect of this progress is the synergistic effect achieved by combining chitosan with other antimicrobials, which broadens the spectrum of activity against various bacterial strains and enhances overall preservation efficacy. Recent studies have demonstrated that functionalized chitosan coatings effectively inhibit microbial growth, retard lipid oxidation, and maintain sensory and nutritional quality during refrigerated storage of shrimp. In addition, this review evaluates current limitations related to large-scale production, cost-effectiveness, and regulatory approval for commercial applications. Overall, chitosan-based preservation systems represent a promising approach for sustainable seafood packaging. Future research may focus on industrial scalability, multifunctional film design, and integration with smart/active packaging technologies. Chitosan ; Active packaging ; Food packaging ; Shelf life ; Antimicrobial ; Shrimp ; Bacterial growth ; Broad spectrum Nanocomposite Films for Food Packaging ; Meat and Animal Product Quality ; Postharvest Quality and Shelf Life Management
Authors: Jin-Gon Shim | Nikol Georgieva | Scott A. Robson | Nikola Burdzhiev | Ognian I. Petrov | Jinlei Cui | Anupama Acharya | Ilya Kuprov | Vladimir Gelev | Joshua J Ziarek
Source: bioRxiv (Cold Spring Harbor Laboratory) (article, 2026-01-20)
Field: Chemistry — Spectroscopy

Chemical control of CSA geometry enables relaxation-optimized <sup>19</sup> F- <sup>13</sup> C NMR probes ABSTRACT Fluorine NMR is a powerful tool for probing biomolecular structure and dynamics, yet the performance of 19 F probes is fundamentally constrained by rapid transverse relaxation driven by chemical shift anisotropy (CSA). Despite its central role, CSA has largely been treated as an immutable nuclear property rather than a chemically addressable design parameter. Here we demonstrate that the geometry of the CSA tensor – specifically its magnitude, symmetry, and orientation relative to the internuclear dipolar interaction – constitutes a decisive and engineerable determinant of relaxation behavior in coupled 19 F- 13 C spin systems. Guided by electronic-structure calculations and Bloch-Redfield-Wangsness relaxation theory, we establish quantitative design rules that predict when CSA-dipolar interference can be exploited to suppress transverse relaxation. Implementation of these principles in a cysteine-reactive fluoropyrimidine scaffold yields a reporter that supports simultaneous 19F and 13C TROSY optimization, validated by solid-state MAS NMR and protein-based experiments. When incorporated into the 42 kDa maltose binding protein, the probe exhibits exceptionally slow 13 C transverse relaxation (R 2 ≈ 2-3 s −1 ) corresponding to linewidths of ∼2 Hz that persist even at apparent molecular weights exceeding 200 kDa. These results recast relaxation optimization as a chemically programmable problem and provide a general framework for the rational design of next-generation NMR probes tailored to large, dynamic, and heterogeneous biomolecular systems. Relaxation (psychology) ; Tensor (intrinsic definition) ; Anisotropy ; Fluorine-19 NMR ; Transverse plane ; Dipole ; Magnetic dipole–dipole interaction ; Nuclear magnetic resonance spectroscopy ; Rotational correlation time Advanced NMR Techniques and Applications ; Protein Structure and Dynamics ; Molecular spectroscopy and chirality
Authors: Arbil Lopez | Amanda B. Hummon
Source: Analytical Methods (article, 2026-01-01)
Field: Chemistry — Spectroscopy

MALDI spatial proteomics: a mini review of approaches and techniques Spatial context is becoming increasingly important in the omics disciplines. Spatial proteomics is a diverse field encompassing numerous techniques that provide both the location and identity of proteins in biological samples. Improving upon bulk analyses, spatial proteomics can map peptides and intact proteins within tissue. This review focuses on the application of matrix-assisted laser desorption/ionization (MALDI) in spatial proteomics. Approaches are grouped into two general categories and discussed: protein MALDI MSI and MSI-guided spatial proteomics. A discussion of the workflow for each method is presented, and challenges to each approach are discussed. Recent and technically interesting cases in the literature are presented for each category. This review aims to guide researchers interested in MALDI protein imaging through the strengths, weaknesses, and technical considerations of the many workflows available to them. Workflow ; Context (archaeology) ; Proteomics ; Field (mathematics) ; Spatial contextual awareness ; Spatial analysis Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Cell Image Analysis Techniques
Authors: Thamer Nasser Aldhafeeri
Source: Arabian Journal of Chemistry (article, 2026-02-06)
Field: Materials Science — Biomaterials

Response surface methodology combined Box-Behnken design to optimize the extraction methodology to isolate and characterize microcrystalline cellulose from sawdust The current study reports the extraction and characterization of microcrystalline cellulose (MCC) from sawdust. The isolation procedures included several steps, such as dewaxing, delignification, bleaching, and hydrolysis. Response surface methodology combined with the Box-Behnken design (RSM-BBD) was applied to optimize the procedure, thereby reducing the number of experimental trials, consumption of reagents, and solvents. Fourier transform infrared spectroscopy (FTIR) revealed the primary functional group present in MCC, and the removal of amorphous components, findings supported by X-ray diffraction (XRD) analysis. The higher crystallinity (CrI = 74%) is associated with greater MCC stability, as confirmed by Thermogravimetric analysis (TGA) and Differential thermal analysis (DTA) analysis. Scanning electron microscopy (SEM) analysis showed that isolated MCCs have random, elongated, or semi-spherical shapes. The Brunauer-Emmett-Teller (BET) analysis revealed a specific surface area of 1.3311±0.9173 m 2 g −1 , which is higher than that of the raw sawdust, and a similar pattern was observed in the XRD. Therefore, this sustainable approach could help isolate valuable MCC from other waste materials, reducing environmental concerns and benefiting both humans and the community, while also making it useful in various industrial applications. Microcrystalline cellulose ; Thermogravimetric analysis ; Crystallinity ; Sawdust ; Extraction (chemistry) ; Response surface methodology ; Fourier transform infrared spectroscopy ; Cellulose Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; Polysaccharides Composition and Applications
Authors: Pavel N. Zolotarev | Davide Μ. Proserpio | Davide Campi
Source: ChemRxiv (article, 2026-02-09)
Field: Materials Science — Materials Chemistry

Search for Low-Periodic Substructures in Crystalline Solids: a Novel Approach The discovery of new two-dimensional materials is vital for advancing electronics and quantum technologies. As most 2D materials originate from layered bulk structures, identifying exfoliable crystals and estimating the energy required to isolate a single layer is a critical step. To address this issue, we developed a robust and computationally cheap approach based on the crystal graph construction via Voronoi partition, interaction strength estimation via bond valence theory and the iterative removal of weak links while tracing the periodicity changes. We validated our method against literature and ab-initio results proving that it can reliably identify layers and provide a quantitative estimate of the interlayer binding energy. We subsequently applied it to analyse a large set of 48504 preselected experimental crystal structures uncovering 694 previously unreported 2D materials belonging to 530 different structural prototypes. Finally, we used ab-initio simulations to characterise the structural and electronic properties of the isolated layers with the exclusion of rare-earth containing compounds. Voronoi diagram ; Crystal (programming language) ; Set (abstract data type) ; Quantum dot ; Valence (chemistry) ; Quantum ; Tracing ; Graph 2D Materials and Applications ; Topological Materials and Phenomena ; MXene and MAX Phase Materials
Authors: Megha Rajeevan | Ajay Melekamburath | Rotti Srinivasamurthy Swathi
Source: Chemistry - An Asian Journal (article, 2026-01-31)
Field: Chemistry — Organic Chemistry

Adsorption of Aromatic Hydrocarbons on Graphene: From Energy Decomposition to Stable Adsorption Geometries The quantitative prediction of the π-π interaction energetics of the adsorption of polycyclic aromatic hydrocarbons (PAHs) on graphene remains a challenge, prompting the need for computationally efficient yet reliable methods. Herein, we investigated the intermolecular interactions of aromatic hydrocarbons, benzene, naphthalene, anthracene, pyrene, and coronene, with differently-sized nanographene models using the symmetry-adapted perturbation theory (SAPT) approach at the SAPT0 level. Convergence analysis of the total intermolecular interaction energies and the intervening components established circumcircumcoronene as the smallest nanographene model that can model the adsorption of the chosen aromatic hydrocarbons. The SAPT0 energies were then employed as the reference data for parametrizing an anisotropic analytic potential, namely the PAH anisotropic potential (PAHAP). The thus-parametrized PAHAP was subsequently employed to predict the most stable adsorption geometries of aromatic hydrocarbons over graphene. The estimated interaction energies and equilibrium distances differed significantly from those obtained using the original PAHAP parametrized against SAPT(DFT) interaction energies for small PAH dimers (J. Chem. Theory Comput., 2010, 6, 683-695). Nonetheless, single-point density functional theory electronic energy computation of both sets of PAHAP data yielded very similar energies, suggesting the competence of PAHAP parametrized against a comparatively low-demand computational approach like SAPT0 in modeling π-π interactions. Adsorption ; Density functional theory ; Intermolecular force ; Computation ; Interaction energy ; Aromaticity ; Perturbation theory (quantum mechanics) ; Anisotropy Synthesis and Properties of Aromatic Compounds ; Advanced Physical and Chemical Molecular Interactions ; Fullerene Chemistry and Applications
Authors: T Wang | Hui Sun
Source: Polymers (article, 2026-03-06)
Field: Materials Science — Biomaterials

Quaternized Chitosan Crosslinked Networks for pH-Responsive Macromolecule Delivery: A Review Chitosan, a biocompatible and biodegradable polysaccharide, exhibits notable antibacterial properties. However, its practical applications are often constrained by inherent limitations such as poor solubility (restricted to acidic media) and suboptimal mechanical strength. By constructing dynamic covalent networks with QCS and green crosslinkers (e.g., genipin, dialdehyde cellulose), materials acquire excellent pH-responsive intelligence. This review elaborates on the molecular design, crosslinking strategies, and applications in intelligent packaging and targeted therapy. The synergistic Schiff-base/hydrogen-bonding mechanism enables dual (pH/enzyme) responsive release. We clarify the relationship between quaternization degree and cytotoxicity as a key challenge for clinical translation and analyze how green crosslinkers are molecular bridges to tailor network properties. The 'perception-response' integrated design principle of QCS demonstrates significant potential for intelligent packaging and antibacterial-anticancer synergistic therapy, while addressing key biosafety considerations. Biocompatible material ; Covalent bond ; Chitosan ; Macromolecule ; Solubility ; Chemical modification ; Biocompatibility Nanocomposite Films for Food Packaging ; Hydrogels: synthesis, properties, applications ; Advanced Cellulose Research Studies
Authors: Balquees Kanwal | Farzana Shaheen | Syeda Saba Shah | Yasmeen Cheema | Saqib Ali | Rumeza Hanif
Source: Pharmaceuticals (article, 2026-04-02)
Field: Chemistry — Organic Chemistry

Synergistic Potential of Organotin(IV) Carbodithioate Derivatives with Vitamins D and E in MCF-7 and MDA-MB-231 Breast Cancer Cells Background: Breast cancer (BC) remains the most prevalent malignancy among women worldwide, with one in eight at risk during their lifetime. Platinum-based chemotherapeutic drugs, despite of their binding to the DNA of cancer cells, are plagued by toxicity and resistance, necessitating the need for safer and more effective alternatives, such as organometallic complexes. Both synthetic organometallic complexes and natural compounds have attracted attention in this regard. Organotin(IV) complexes are promising chemotherapeutics due to their structural versatility and bioactivity, while vitamins such as Vitamin D (VD) and Vitamin E (VE) exhibit antiproliferative, anti-inflammatory, and antioxidant properties, making them valuable candidates for combination therapy. Methodology: In this study, six novel organotin(IV) dithiocarbamate complexes [LMe3Sn (Complex 1), LBu3Sn (Complex 2), LPh3Sn (Complex 3), LMe2SnCl (Complex 4), LBu2SnCl (Complex 5), and L2Me2Sn (Complex 6), where L = (E)-4-styrylpiperazine-1-carbodithioate], were synthesized and characterized by FT-IR, 1H-, 13C-NMR, and elemental analysis. Results: Structural studies confirmed penta- and hexacoordination geometries. In silico docking against six BC-related proteins identified Complexes 2 and 4 with both vitamins as promising candidates, exhibiting strong binding affinities, with stable interaction profiles. However, integration of pharmacokinetic, antioxidant, and anti-inflammatory analyses highlighted Complex 4 with both vitamins as the most potent candidate owing to its superior ADME characteristics and balanced biological properties. Subsequent in vitro assays confirmed these findings, as Complex 4 demonstrated strong cytotoxic activity against both MCF-7 (&gt;1.16-fold) and MDA-MB-231 (&gt;1.46-fold) cell lines, surpassing the efficacy of cisplatin. Remarkably, co-administration of VD or VE with Complex 4 further enhanced its anticancer potential, with Chou–Talalay combination index values &lt; 1 (0.66–0.91) indicating a synergistic interaction. Conclusions: Collectively, these results identify Complex 4 as a promising lead compound, and its synergistic activity with natural vitamins may promote cell death, likely through apoptosis induction and modulation of oxidative stress, underscoring its potential as an effective and less toxic therapeutic strategy for breast cancer management. Dithiocarbamate ; ADME ; In silico ; Breast cancer ; In vitro ; Vitamin E ; Cancer ; Cancer cell ; Cytotoxicity ; Docking (animal) Organometallic Compounds Synthesis and Characterization ; Metal complexes synthesis and properties ; Synthesis of Tetrazole Derivatives
Authors: Habiba Begum | Asma Bibi | Nosheen Bibi | Aisha Ghani | Walid F. A. Mosa | Khalid F Almutairi | Ahmad.A Omar | Sumera Afzal
Source: Research Square (preprint, 2026-04-10)
Field: Materials Science — Biomaterials

Sustainable Valorization of Sugarcane Molasses into Polyhydroxybutyrate by Pseudomonas plecoglossicida MK-6 and Optimization Using Response Surface Methodology Polyhydroxybutyrate ; Response surface methodology ; Corn steep liquor ; Fermentation ; Biorefinery ; Petrochemical ; Strain (injury) ; Sodium hydroxide ; Central composite design biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Polysaccharides Composition and Applications
Authors: David J. Abramovitch | Marco Bernardi
Source: ArXiv.org (article, 2026-03-16)
Field: Materials Science — Materials Chemistry

Predicting electron-phonon coupling and electronic transport at the moiré scale in twisted bilayer graphene First-principles calculations can accurately describe electron-phonon (e-ph) interactions and electronic transport in a wide range of materials, but are currently limited to unit cells with up to $\sim$100 atoms due to computational cost. Here, we develop an atomistic electronic potential with Holstein- and Peierls-like terms for modeling e-ph interactions and phonon-limited electronic transport that enables the study of moiré systems with thousands of atoms per unit cell. This method can accurately reproduce first-principles e-ph coupling and resistivity in graphene and large-angle twisted bilayer graphene (TBG). Using this approach, we study TBG over a range of twist angles down to 1.6$^\circ$ (5044-atom unit cell), and report the evolution of e-ph interactions and phonon-limited resistivity with twist angle. The predicted resistivity increases by two orders of magnitude between 13.2$^\circ$ and 1.6$^\circ$, driven by the progressive reduction of the electronic energy scale. Our calculations can predict key experimental trends in 2.0$^\circ$ and 1.6$^\circ$ TBG, including the resistivity and its dependence on temperature and band filling. Our work establishes a scalable approach for quantitative studies of e-ph interactions and transport in moiré materials and other systems with previously inaccessible length scales. Electrical resistivity and conductivity ; Coupling (piping) ; Bilayer graphene ; Graphene ; Electronic structure ; Work (physics) ; Range (aeronautics) ; Twist Graphene research and applications ; Thermal properties of materials ; Advanced Physical and Chemical Molecular Interactions
Authors: Baishao Zhan | Zhangwei Guo | Qicheng Li | Wei Luo | J. Chen | Hailiang Zhang
Source: Spectroscopy Journal (article, 2026-02-06)
Field: Chemistry — Analytical Chemistry

Nondestructive Detection of Early Subsurface Bruises in Fragrant Pears Using Structured-Illumination Reflectance Imaging and Mask R-CNN To achieve accurate identification of early subcutaneous bruising regions in fragrant pears, this study developed a detection system based on Structured-Illumination Reflectance Imaging (SIRI) and integrated it with both machine learning and deep learning models. Structured-illumination images were acquired at six spatial frequencies (50, 100, 150, 200, 250, and 300 cycle·m−1) and evaluated after demodulation through both visual assessment and contrast index (CI) analysis. The optimal spatial frequency of 150 cycle·m−1 was selected for subsequent analysis. Texture features were extracted from AC, DC, and RT images based on the gray-level co-occurrence matrix (GLCM), and classification was performed using three machine learning models KNN, PLS-DA, LightGBM and the deep learning Mask R-CNN model. The results showed that the classification performance of RT images was superior to that of AC and DC images. Among them, the PLS-DA model achieved an accuracy of 95.00% on the test set for RT images. The Mask R-CNN model achieved a recognition accuracy of 99.17% on the RT image test set. These results demonstrate that the combination of SIRI and deep learning enables highly sensitive and nondestructive detection of early subcutaneous bruising in Korla pears, providing an efficient and reliable technical approach for fruit quality grading and postharvest intelligent inspection. Reflectivity ; Nondestructive testing ; Pattern recognition (psychology) ; Image quality ; Deep learning ; Spatial frequency Spectroscopy and Chemometric Analyses ; Plant Surface Properties and Treatments ; Postharvest Quality and Shelf Life Management
Authors: Rustam I. Arabov | Jiaxuan Li | Xiaotong Chen | Nikita Rybin | Alexander Shapeev
Source: arXiv (Cornell University) (article, 2026-03-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Thermal Conductivity and Temperature-Induced Band Gap Renormalization in Crystalline and Amorphous Ga$_2$O$_3$ In the present work, we performed calculations of the lattice thermal conductivity (LTC) and electron-phonon interactions in crystalline and amorphous gallium oxide. The calculations were performed by coupling a machine-learned interatomic potential - the moment tensor potential (MTP) model - to first-principles calculations. Crystalline $β$-Ga$_2$O$_3$ exhibits a pronounced zero-point band gap renormalization (BGR) of $\sim 0.2\,\text{eV}$ and a BGR of $\sim 0.45\,\text{eV}$ at $700\,\text{K}$. The computed temperature dependence of BGR induced by classical nuclear motion in $β$-Ga$_2$O$_3$ is stronger than that in amorphous Ga$_2$O$_3$. Thermal transport calculations reveal that the LTC of amorphous Ga$_2$O$_3$ remains near $0.9\,\text{W}\cdot\text{m}^{-1}\cdot\text{K}^{-1}$ for temperatures between $300\,\text{K}$ and $700\,\text{K}$, which is approximately an order of magnitude lower than that of $β$-Ga$_2$O$_3$. Overall, the presented MTP-based framework provides a computationally tractable and reliable route for predicting properties of semiconductors (both crystalline and amorphous) under operating conditions relevant to microelectronics and optoelectronics. Amorphous solid ; Band gap ; Renormalization ; Thermal conductivity ; Microelectronics ; Amorphous semiconductors ; Conductivity Ga2O3 and related materials ; Machine Learning in Materials Science ; Thermal Expansion and Ionic Conductivity
Authors: Chien-Kuo Chang | Supawit Mahajak
Source: Discover Computing (article, 2026-02-28)
Field: Materials Science — Materials Chemistry

Enhancing PRPD patterns to improve defect recognition in real-time measurements Abstract This study demonstrated an improvement in partial discharge (PD) recognition for underground cable joints by saturating the images. The recognition rate increased as the phase-resolved PD (PRPD) images transitioned from sparse to saturated through the accumulation of more PD signals. Difference hashing (dHash) was used to calculate similarity scores among sequentially accumulated images. Furthermore, an image was identified as that corresponding to a saturated PRPD when its similarity score exceeded a set threshold. For validation, a PD dataset containing three different types of defects in cable joints was used to train a convolutional neural network model. Additionally, four thresholds—0.9, 0.95, 0.9925, and 0.997—were tested. The threshold of 0.95 is recommended as it effectively balances accuracy with power cycle efficiency, yielding accuracy rates of 93.12%, 95.14%, and 90.84% for defects A, B, and C, respectively. The proposed method effectively improves pattern recognition accuracy, particularly in scenarios with unclear or sparse measured data. Pattern recognition (psychology) ; Set (abstract data type) ; Convolutional neural network ; Similarity (geometry) ; Feature extraction ; Artificial neural network ; Power (physics) High voltage insulation and dielectric phenomena ; Electrical Fault Detection and Protection ; Thermal Analysis in Power Transmission