jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Musa Mpelwa
Source: Discover Chemistry. (article, 2026-02-21)
Field: Chemistry — Organic Chemistry

Technical approaches for optimizing the effectiveness of Gemini surfactants in enhanced oil recovery: a structural review Gemini surfactants constitute a unique class of amphiphilic molecules in which two or more conventional surfactant moieties are covalently connected through a spacer positioned at or near their hydrophilic head groups. Compared to traditional surfactants, Gemini surfactants consistently demonstrate superior properties, including enhanced surface and interfacial activities, lower critical micelle concentrations (CMCs), unique micellar structures and aggregation behaviors, interesting rheological characteristics, high brine solubility, and excellent compatibility with other surfactants. These exceptional attributes have significantly broadened their applications in the petroleum industry, capturing the interest of both academic researchers and industry experts. This review examines systematic technical approaches to optimizing the performance of Gemini surfactants for enhanced oil recovery (EOR). Furthermore, it discusses the EOR mechanisms underlying surfactant flooding processes and reports the persistent challenges related to surfactant effectiveness in the field. Drawing on current insights, the review highlights pivotal strategies for maximizing the efficacy of Gemini surfactants. The objective is to provide valuable guidance for enhancing the performance efficacy of Gemini surfactants specifically designed for EOR applications. Pulmonary surfactant ; Enhanced oil recovery ; Compatibility (geochemistry) ; Amphiphile ; Critical micelle concentration ; Brine Surfactants and Colloidal Systems ; Enhanced Oil Recovery Techniques ; Pickering emulsions and particle stabilization
Authors: Abuzer Ali | Faiz M. Hamid
Source: Tikrit Journal of Pure Science (article, 2026-02-25)
Field: Chemistry — Organic Chemistry

Theoretical Calculation of Hammett Constants for Benzoic Acid and Its Derivatives Using AM1-DFT Method The Hammett equation constants were calculated theoretically by statistically correlating the practical Hammett equation constants for these compounds with several theoretically calculated structural properties. Two quantum-mechanical methods were used to calculate the structural properties. The experimental method (AM1) used the basic process (DFT), and the calculated structural variables were divided into two types. The first is the inductive, the energies of bond and charge distributions on atoms. In contrast, the second type includes the energy variables, which include the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), hardness (ŋ), and total energy (E). The single- and double-regression analyses were performed using the statistical analysis program (SPSS). The relationship between the theoretically calculated variables and the practical Hammett equation constants was evaluated through the correlation coefficients (R2). In a single regression analysis, several variables were found to strongly correlate with the practical Hammett equation constants, with the strongest being the charge on the oxygen atom at position 9 adjacent to the carbonyl group (C=O). By conducting the double regression analysis, we obtained the best correlation strength of the theoretically calculated variables with the values of the practical Hammett equation constants and the values of the correlation coefficients (R2) for the best two variables for each of the four methods gave the highest value of the correlation coefficient R2 = 1 through the variables (C6 + C7) because they are among the factors affecting the values of (σ). Hammett equation ; Molecular orbital ; Linear regression ; Atom (system on chip) ; Correlation coefficient ; Regression analysis ; Bond length ; Molecule ; HOMO/LUMO Chemical Thermodynamics and Molecular Structure ; Free Radicals and Antioxidants ; Advanced Physical and Chemical Molecular Interactions
Authors: Y. Wang | Yaozu Liu | Zheng Wang | Binhao Yang | Xinyi Yang | Qianrong Fang | Bo Zou
Source: Science Advances (article, 2026-04-10)
Field: Materials Science — Materials Chemistry

Pressure-driven steric hindrance engineering for maximizing photoluminescence in covalent organic frameworks Covalent organic frameworks (COFs) are promising platforms for smart photoluminescent (PL) materials, but their emission is often quenched by π-π stacking-induced nonradiative transitions. Here, we use a pressure-treatment strategy on a series of sterically engineered pyrene-based imine COFs-Py-Da-COF, Py-Da-2CH<sub>3</sub>-COF, and Py-Da-4CH<sub>3</sub>-COF-to achieve steric-hindrance-responsive PL enhancement. Notably, the pressure-treated Py-Da-4CH<sub>3</sub>-COF exhibits an increase in PL quantum yield, reaching a record-high value of 91.5% from the initial 14.7%. Experimental and theoretical analyses reveal that the bulky methyl substituents elevate the phase transition barrier, locking the COF into an irreversible a quasi-AB stacking configuration. This structural rearrangement suppresses π-π interactions and restricts carbon-hydrogen vibrations, minimizing nonradiative decay. Our work establishes a generalizable approach to designing high-performance PL COFs for practical optoelectronic applications. Steric effects ; Photoluminescence ; Stacking ; Covalent bond ; Imine ; Covalent organic framework Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Carbon and Quantum Dots Applications
Authors: Catherine Demangeat | Raphaël Rullan | Yipeng Tang | Bin Hu | Anthony D'Aleo | Tangui Le Bahers | M. E. Alikhani | A. J. ATTIAS
Source: ChemRxiv (article, 2026-03-12)
Field: Materials Science — Materials Chemistry

Dopant-Tailored Matrix as a New Crystal Engineering Concept: Application and Implications in Organic Room-Temperature Phosphorescent Host-Guest Doped Systems and Beyond Host-guest doping of molecular crystals is a powerful strategy to tune optoelectronic properties, yet achieving precise host-dopant compatibility and beneficial synergy without introducing detrimental effects caused by dopant-induced disorders remains challenging. Here, a new crystal engineering strategy is introduced in which host matrices are rationally designed to accommodate a predefined class of dopants and promote favorable host-guest interactions. This tailored-dopant matrix concept is demonstrated for dopant-induced organic room-temperature phosphorescence (RTP) using carbazole-based matrices and benzoindole dopants, a prototypical RTP system. Guided by the hypothesis that a herringbone packing of carbazole units promotes synergistic structural interactions with the dopant, a multiscale theoretical methodology is first developed to elucidate the intermolecular interactions stabilizing this motif in pristine carbazole crystals. These insights enable the design and synthesis of new host architectures exhibiting the targeted packing arrangement. Ultimately, the resulting singlecrystalline host-guest materials exhibit long-lived organic RTP, with phosphorescence lifetimes of several hundred milliseconds. More broadly, this work establishes dopant-tailored crystal engineering as a general paradigm for designing functional doped molecular crystals with tailored optoelectronic properties. Phosphorescence ; Dopant ; Intermolecular force ; Crystal engineering ; Carbazole ; Doping ; Molecular engineering ; Crystal (programming language) Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Crystallography and molecular interactions
Authors: Xian Su Cheng | Chenxi Wang | Di Lan | Zihao Tang | Shuo Chen | Wenhao Zhang | Xinfeng Zhou | Leyuan Zhang | Guanglei Wu
Source: Nano Research (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Polyhedral oligomeric silsesquioxane (POSS) constructed stable cross-linking network in polyimide for enhanced flame retardant, mechanical and corona resistance properties As electrical equipment is progressively advancing towards high-power and large-capacity integration, the electrical insulation components frequently experience severe structural damage and performance degradation when they are exposed to significant voltage impact. Modifying the insulating base materials through filling to enhance their corona resistance is a critical measure to ensure the safe operation of electrical equipment. This article proposes, for the first time, a distinct modification strategy of cage-like octa(aminopropyl) silsesquioxane (8NH<sub>2</sub>-POSS) particle toward the molecular structure of polyimide. This particle can form covalent bonds with both the main chains and side chains of polyimide (PI) during polymerization, thereby enhancing the flame retardant, mechanical and corona resistance of the polyimide matrix. Benefiting from the organic-inorganic hybrid structure, the POSS with amino groups provides interfacial compensation for PI at the molecular structural level. The power frequency breakdown strength of the 8NH<sub>2</sub>-POSS main-chain grafted PI composite film (8NMP/PI) is increased by 31.5%, and the corona discharge inception voltage is enhanced from 1.93 to 2.13 kV. And the average corona resistance time of 8NMP/PI is prolonged from 305 to 498 s, which is 63.3 % higher than the pure PI film. Meanwhile, its excellent interface effect improves the flexibility of the composite film, with the average tensile strength increased by 17.6% and the elongation at break by 16.2 %. All composite films have reached UL-94 V-0 rating. This work provides valuable reference for developing high-performance polymer composites for applications in large-scale electrical devices. Polyimide ; Silsesquioxane ; Composite number ; Ultimate tensile strength ; Corona discharge ; Particle (ecology) ; Polymer ; Covalent bond High voltage insulation and dielectric phenomena ; Silicone and Siloxane Chemistry ; Dielectric materials and actuators
Authors: Fatemeh Sabzian‐Molaei | Fredrik Orädd | Konstantinos Magkakis | Magnus Andersson
Source: FEBS Open Bio (article, 2026-02-11)
Field: Materials Science — Materials Chemistry

A light‐triggered Time‐Resolved X‐ray Solution Scattering ( <scp>TR</scp> ‐ <scp>XSS</scp> ) workflow with application to protein conformational dynamics Time-resolved X-ray solution scattering (TR-XSS) is a synchrotron-based methodology that enables real-time structural characterization under near-native conditions to provide insight into dynamic and transient structural changes inaccessible to static high-resolution methods such as cryo-electron microscopy (cryo-EM) or X-ray crystallography. Here, we present a workflow for light-triggered TR-XSS experiments that spans data collection, data processing, kinetic analysis, and structural refinement, with accompanying Python scripts. A calcium-transporting P-type ATPase membrane protein (LMCA1) is used as an illustrative example, but the protocol is broadly applicable to diverse protein systems. This workflow offers a practical framework for collecting TR-XSS synchrotron data and subsequent data analysis and interpretation. Workflow ; Python (programming language) ; Synchrotron ; Scattering ; Transient (computer programming) ; Characterization (materials science) ; Protein structure ; Molecular dynamics Enzyme Structure and Function ; Protein Structure and Dynamics ; Advanced Electron Microscopy Techniques and Applications
Authors: Marcus Barlay Dunah | Mai Ali Abdalla | Ibrahim Garba Wawata | Tijani Naheem Adekilekun
Source: Frontiers in Microbiology (article, 2026-01-12)
Field: Materials Science — Materials Chemistry

Antibacterial activity of plant-extract mediated silver nanoparticles against Klebsiella spp. in Africa: a systematic review Plant-mediated silver nanoparticles exhibit strong <i>in vitro</i> efficacy against <i>Klebsiella</i> spp., supporting their potential role as alternative or adjunct antimicrobial agents in managing AMR. However, further <i>in vivo</i> studies, toxicological assessments, and standardization of nanoparticle synthesis and testing protocols are essential for their translation into clinical application. Silver nanoparticle ; Antimicrobial ; Antibacterial activity ; Antibacterial agent ; Nanoparticle ; Antibiotics Nanoparticles: synthesis and applications ; Moringa oleifera research and applications ; Essential Oils and Antimicrobial Activity
Authors: Imran Ali | Ann Gogolashvili | Lali Chankvetadze | Mouslim Messali
Source: Chirality (article, 2026-02-01)
Field: Chemistry — Spectroscopy

Capillary Electrophoretic Chiral Separation of Antihistamines: Enantiomers Recognition Mechanism by Isothermal Titration Calorimetry and Simulation Studies The chiral separation of chlorpheniramine, brompheniramine, and dimetindene antihistamines was achieved by capillary electrophoresis using β-CD, DM-β-CD, and TM-β-CD in 50 mM phosphate buffer (pH 3.0), with an applied voltage of 20 kV, a temperature of 20°C, and UV detection at 220 nm. The migration times of the enantiomers were in the ranges 7.31-28.10, 14.10-17.02, and 7.30-16.19 min for the three cyclodextrins, respectively. The number of theoretical plates varied between 6588-14,038, 9744-45,780, and 41,983-107,846. The separation factors (α) were 1.01-1.02, 1.03-1.04, and 1.02-1.03, while the resolution factors (Rₛ) ranged from 1.16-1.20, 2.06-2.19, and 2.25-2.60, indicating partial to complete enantioseparation. The isothermal titration calorimetry and molecular docking revealed that hydrogen bondings and π-alkyl interactions played key roles in chiral recognition. The developed method is suitable for assessing enantiomeric purity in antihistamine formulations. Capillary electrophoresis ; Isothermal titration calorimetry ; Enantiomer ; Electrophoresis ; Isothermal process ; Capillary action ; Calorimetry ; Titration Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; thermodynamics and calorimetric analyses
Authors: Cassia Jackline Tavares | Adonilson dos Reis Freitas | Milena Noronha | Helton José Wiggers | Luciana Gaffo
Source: Brazilian Journal of Development (article, 2026-02-02)
Field: Materials Science — Materials Chemistry

Gadolinium mono and bisphthalocyanine obtained in a single synthesis and their bactericidal activity Phthalocyanines can be prepared in different forms. The synthesis using lanthanides metals, in general, results in bisphthalocyanines molecules, while synthesis with transitions metals can produce monophthalocyanine, simple called phthalocyanines. To obtain one or another form of the compounds it is necessary to carry out more than one synthesis, using small differences in the temperature. In this paper we reported, for the first time, a synthesis where could be obtained a compound containing both forms of gadolinium, mono (GdPc) and bisphthalocyanine (GdPc2). Different forms were separated and characterized by spectroscopy methods (absorption and infrared). The obtained forms were tested for antibacterial activities using the Pseudomonas aeruginosa in agar diffusion method and broth dilution assays, showed that only GdPc2 presented activity aganst this bacteria. Gadolinium ; Dilution ; Pseudomonas aeruginosa ; Lanthanide ; Antibacterial activity ; Agar dilution ; Chemical synthesis Porphyrin and Phthalocyanine Chemistry ; Photodynamic Therapy Research Studies ; TiO2 Photocatalysis and Solar Cells
Authors: Dick Ferieno Firdaus | Andi Kuswoyo | Andrés García-Sampedro | Sebastiaan Hoek | Mohd Ifwat Mohd Ghazali | Miaomiao Zou | Ljiljana Fruk | Sebastian W. Pattinson
Source: Apollo (University of Cambridge) (article, 2026-03-13)
Field: Materials Science — Biomaterials

High-performance ionic conductive 3d-printed cell-free hydrogel for soft tissue engineering scaffolds Biocompatibility ; Scaffold ; Tissue engineering ; Electrical conductor ; Soft tissue ; Nanocellulose ; Biocompatible material ; Cellulose Advanced Cellulose Research Studies ; 3D Printing in Biomedical Research ; Electrospun Nanofibers in Biomedical Applications
Authors: Samuel L. Rose | Svetlana Antonyuk | Felix F. Ferroni | Hiroshi Sugimoto | Keitaro Yamashita | Kunio Hirata | Hideo Ago | Go Ueno | Hironori Murakami | Robert R. Eady | Takehiko Tosha | Mari Yamamoto | S. Samar Hasnain
Source: Nature Communications (article, 2026-03-07)
Field: Chemistry — Inorganic Chemistry

Accurate atomic resolution XFEL structures of a metalloenzyme reveal key insights into its catalytic mechanism* Metalloproteins represent a major fraction of the protein kingdom and often exploit the redox chemistry of transition metals to drive key biological events involving proton and electron transfer. Copper is one of the most widely used transition metals whose redox properties are utilised in both electron transfer and catalysis of chemical substrates. Copper nitrite reductases (CuNiRs) utilise two types of copper centres and have become a model system for studying complex biological events that underpin the reaction mechanisms of redox enzymes, including proton-coupled electron transfer and substrate gating. We utilised the higher X-ray energy (13 keV) available at the SACLA X-ray Free Electron Laser (XFEL) and SHELXL refinement to obtain accurate atomic resolution structures of CuNiRs at ~1 Å from three organisms - in the oxidised (low and high pH), reduced and substrate-bound states. A consistent picture now emerges with the observation of a pentacoordinated oxidised catalytic type-2 Cu (T2Cu<sup>2+</sup>) centre in all cases. A tetracoordinated reduced T2Cu<sup>+</sup> site with a single solvent ligand has also been captured, giving structural support to the random-sequential scheme with ordered pathway being dominant. Redox ; Electron transfer ; Catalysis ; Metalloprotein ; Copper ; Transition metal ; Ligand (biochemistry) ; Electron transport chain Metal-Catalyzed Oxygenation Mechanisms ; Metalloenzymes and iron-sulfur proteins ; Enzyme Structure and Function
Authors: Lauren Coyle
Source: Bioconjugation Insights (article, 2026-01-23)
Field: Chemistry — Organic Chemistry

Industry Insights: Converging modalities drive the next wave of bioconjugate therapies Lauren Coyle, Commissioning Editor, Bioconjugate InsightsAs an editor with extensive experience in bioconjugation (i.e., ADCs, conjugate chemistry, diagnostics and imaging, bi/multi-specifics, targeted delivery, and theranostics), Lauren’s focus is on advancing the field by facilitating and disseminating high-impact research on conjugation technologies and their applications. Lauren works closely with researchers, scientists, and industry professionals to publish cutting-edge studies exploring the latest advances in conjugation chemistry, drug delivery systems, and the development and delivery of targeted therapeutics. In addition to her editorial responsibilities, she maintains a strong network within the biopharma industry, staying up to date with emerging trends and breakthroughs in bioconjugation. Bioconjugation ; Modalities ; Focus (optics) ; Delivery system ; Field (mathematics) ; Drug delivery Click Chemistry and Applications ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Seher Güven
Source: Anatolian Journal of Botany (article, 2026-02-26)
Field: Materials Science — Biomaterials

Anatomical, micromorphological and karyological contributions to the Periploca graeca (Apocynaceae) taxon Periploca graeca L. (Garipler urganı) is currently treated as a species-level taxon without any infraspecific taxa in modern classifications. In this study, comprehensive stem and leaf anatomy and micromorphology, and somatic chromosome number of P. graeca taxa, collected from different populations in Türkiye, were examined comparatively, for the first time, using light microscopy and Scanning Electron Microscopy (SEM). In anatomical examinations, stems contained numerous groups of small, thick-walled cortical sclerenchymatic fibers; bifacial and hypostomatic leaves included anomocytic and parasitic stomata; and bicollateral vascular bundles, druse crystals, and laticifers were found throughout stems and leaves. In SEM examinations, stems were glabrous, petiole and lamina surfaces were covered with densely villous indumenta, or relatively glabrous, and epicuticular wax layer was rough on the stem and petiole, and radially striated on the leaf blade. Non-articulated laticifers, located throughout the midrib, petiole and stem, and “colleters”, known as glandular hairs located at the base of the petiole (defined as the standard type), were determined as the two main glandular structures. The somatic chromosome number was determined as 2n = 22 for the both populations. Parametric and non-parametric analyses indicated that population-level variation in P. graeca was mainly associated with differences in tissue dimensions of stem (periderm, collenchyma, cortex and vascular bundles) and mesophyll (palisade and spongy), and size and density of epidermal cells and stomata. Although some characters showed statistically significant differences, the overall anatomical, micromorphological and karyological similarity between the populations suggests that these differences are related to environmental variation rather than taxonomic differentiation. Petiole (insect anatomy) ; Polyploid ; Taxon ; Vascular bundle ; Lamina ; Taxonomy (biology) ; Chromosome Phytochemistry and Bioactive Compounds ; Plant Diversity and Evolution ; Phytochemistry and Biological Activities
Authors: Shabnam Thakur | Mohini Kalra | Naveen Khatri | Ritu Dahiya
Source: Asian Journal of Chemistry (article, 2026-01-31)
Field: Chemistry — Organic Chemistry

Design, Synthesis, Characterization, Molecular Docking, MM/GBSA and Biological Evaluation of Thiazolidinones Derivatives as Promising Antibacterial and Antifungal Agents In present study, a series of 24 thiazolidinone derivatives (TH7-TH30) was rationally designed as potential antibacterial and antifungal agents, of which twelve compounds (TH7-TH18) were successfully synthesized and fully characterized using IR, 1H NMR, 13C NMR, and HRMS techniques. The antimicrobial activity of the synthesized derivatives was evaluated by the tube dilution method, and minimum inhibitory concentrations (MICs) were determined against selected bacterial and fungal strains. To elucidate the molecular basis of activity, in silico studies were performed on all designed compounds using molecular docking with the Glide module of Schrödinger 9.6. Docking investigations targeted MurB (PDB ID: 7OSQ) and lanosterol 14-α demethylase (PDB ID: 5V5Z), key enzymes involved in bacterial cell wall synthesis and fungal sterol biosynthesis, respectively. Binding modes were further analyzed through superimposition with standard inhibitors, streptomycin for MurB and ketoconazole for lanosterol 14-α demethylase. The stability and binding free energies of the docked complexes were assessed using MM/GBSA calculations. Furthermore, ADMET properties of the designed derivatives were predicted using QikProp (v3.5) to evaluate drug-likeness, oral bioavailability and gut blood barrier permeability. Based on the combined experimental and computational findings, novel thiazolidinone derivatives emerge as promising lead structures for the further development of antibacterial and antifungal agents. Lanosterol ; Docking (animal) ; Antifungal ; Ketoconazole ; In silico ; Antimicrobial ; Antibacterial activity ; Imidazole Synthesis and biological activity ; Synthesis of Tetrazole Derivatives ; Quinazolinone synthesis and applications