jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Manish Kumar | Arvind Kumar | Samiksha Dabas | Amit Singh Negi | Khushboo Gupta | Prashant Kumar | Rohit Kumar Singh Gautam | Vivek Mani Tripathi | Sandeep Kumar Pundir | Subhash Sharma
Source: Scientific Reports (article, 2026-03-03)
Field: Materials Science — Materials Chemistry

Structural evolution and optical tailoring of Mg-doped ZnO: Insights into doping-induced modifications This study focuses on the structural and optical modifications in ZnO nanoparticles upon Mg doping. The nanoparticles were synthesized through a sol-gel route using nitrate precursors, yielding polycrystalline material. The X-ray diffraction (XRD) followed by Rietveld refinement confirmed the formation of the wurtzite phase of ZnO nanoparticles without any additional impurities, suggesting successful substitution of Mg2+ at Zn2+ lattice sites. The average crystallite size, calculated using the Debye–Scherrer relation, was found in the range of ~25–40 nm and exhibited a gradual increase in the crystallite size with Mg content up to 6% doping. The decrease in particle size with increasing Mg doping was observed through field emission scanning electron microscopy (FESEM) images. Fourier transform infrared microscopy (FTIR) spectra further validated the ZnO lattice framework and indicated the preservation of tetrahedral coordination around oxygen. UV–Vis absorption studies revealed slight band gap variations, characterized by an initial blue shift upon Mg incorporation followed by a minor red shift at higher doping levels. These results demonstrate that controlled Mg substitution offers a pathway to tune the structural coherence and optical response of ZnO nanomaterials. Crystallite ; Wurtzite crystal structure ; Rietveld refinement ; Nanoparticle ; Doping ; Diffraction ; Band gap ; Fourier transform infrared spectroscopy ; Powder diffraction ZnO doping and properties ; Optical Coatings and Gratings ; Nonlinear Optical Materials Studies
Authors: Neelam Jain | Neeraj Jain | Vinayak Pawar | Parul Nigam | Sayantan Dutta | Saumya Singh | Kajal Kumari | Rashmi Mishra
Source: International Journal of Science and Research (IJSR) (article, 2026-02-27)
Field: Chemistry — Organic Chemistry

Biological Evaluation, Synthesis and Design of Benzothiazole Derivatives for Antimicrobial Activity Benzothiazoles are a crucial class of heterocyclic compounds known for their broad spectrum of biological activities, particularly their antimicrobial properties. This study investigates the synthesis, molecular docking, and biological evaluation of various benzothiazole derivatives for their potential antimicrobial activity. A series of benzothiazole derivatives were synthesized and characterized using spectroscopic methods. Molecular docking studies were performed to predict the binding affinities of these derivatives to target microbial enzymes, providing insights into their mechanisms of action. Biological evaluation involved testing the synthesized compounds for their antifungal and antibacterial activities against selected microbial strains. Compounds A1, A2, A4, A6, and A9 demonstrated significant antifungal activity against Aspergillus niger and Candida albicans (NCIM 3102), with Amphotericin-B used as the standard antifungal drug for comparison. Among these, compounds A1, A2, and A9 also exhibited promising antibacterial activity against Escherichia coli (ATCC 25922) and Staphylococcus aureus (ATCC 29737), with Ciprofloxacin serving as the standard antibacterial drug. The results indicate that specific structural modifications in the benzothiazole core can enhance antimicrobial efficacy, suggesting that these compounds have potential as therapeutic agents. Further studies, including in vivo testing and optimization of lead compounds, are warranted to fully explore their clinical potential. Benzothiazole ; Antimicrobial ; Candida albicans ; Aspergillus niger ; Antibacterial activity ; Staphylococcus aureus ; Biological activity ; Antifungal Synthesis and biological activity ; Synthesis of Tetrazole Derivatives ; Click Chemistry and Applications
Authors: Amir Nasrolahi Shirazi | Rajesh Vadlapatla | Ajoy Koomer | Heyam Zayed | Paris Marabut | Keykavous Parang
Source: Pharmaceutics (article, 2026-03-13)
Field: Materials Science — Biomaterials

Gadolinium Nanoparticles: Emerging Platforms Beyond Imaging for Drug Delivery and Theranostics Gadolinium nanoparticles (GdNPs) have gained increasing attention as multifunctional metal-based nanoplatforms that extend far beyond their traditional use as magnetic resonance imaging (MRI) contrast agents. Their specific magnetic properties, tunable physicochemical features, and tunable biocompatibilities with biocompatible coatings give them great potential as drug delivery and theranostic applications. They offer greater stability, lower systemic toxicity, and more surface modification options compared to molecular gadolinium chelates. The functionalized GdNPs not only show excellent properties as drug carriers for their specific indications but also serve as agents in various imaging modalities with superior therapeutic efficacy by means of radio sensitization and magnetically assisted delivery. Note too that GdNP-based formulations have demonstrated synergistic activity when administered with chemotherapeutic agents such as doxorubicin. GdNPs have demonstrated promising preclinical outcomes, and their clinical translation remains restricted due to a number of scale-up constraints, long-term safety challenges, pharmacokinetics, and regulatory problems. This review provides information on the use of GdNPs, their key physicochemical and magnetic properties, ligand engineering for targeted delivery, and biological mechanisms of their theranostic performance. Drug delivery ; Biocompatible material ; Gadolinium ; Targeted drug delivery ; Magnetic resonance imaging ; Molecular imaging ; Drug ; Drug carrier Nanoparticle-Based Drug Delivery ; Lanthanide and Transition Metal Complexes ; Nanoplatforms for cancer theranostics
Authors: Mazhin Skakov | Nuriya Mukhamedova | Anar Nassyrova
Source: Bulletin of Shakarim University Technical Sciences (article, 2026-01-25)
Field: Materials Science — Materials Chemistry

THE INFLUENCE OF MECHANICAL ACTIVATION ON THE STRUCTURAL-PHASE STATES AND HYDROGEN ABSORPTION PROPERTIES OF THE INTERMETALLIC COMPOUND LANI₅ – REVIEW The article provides an overview of a number of studies on the use of alloys and intermetallic compounds for hydrogen storage. Among them, a particularly important place is occupied by the inter-metallic compound LaNi₅ eye. The latest achievements in the development of intermetallic compounds of the AB₅-type are analyzed. These compounds, in particular LaNi₅ and its alloyed counterparts, are widely used due to the ability to regulate their properties by replacing elements. The article also provides an overview of the methods of synthesis and modification of AB5 alloys aimed at improving their efficiency in hydrogen technologies. Both traditional production methods and modern technological approaches, including Spark plasma sintering and mechanical activation, are considered. A review of the scientific literature has shown that mechanical activation is an effective way to modify the LaNi₅ intermetallic compound to improve its hydrogen absorption properties. According to a number of studies, the effect of high-energy ball milling leads to significant changes in the microstructure of the material. It is shown that to increase the effectiveness of practical applications of LaNi5 in hydrogen energy, additional comprehensive studies are needed to establish the relationship between mechanical processing parameters, structural characteristics, and functional properties of the material.The aim of this work is to use mechanical activation to modify the microstructure of a material, reduce the size of crystallites, increase the density of defects, and promote the formation of amorphous or nanostructured states, which together can significantly affect the structure and interactions with hydrogen. Intermetallic ; Microstructure ; Hydrogen ; Spark plasma sintering ; Ball mill ; Work (physics) ; Amorphous solid Hydrogen Storage and Materials ; Hydrogen embrittlement and corrosion behaviors in metals ; Metallurgical and Alloy Processes
Authors: Ryunosuke Konno | Manami Fujita | Rima Maekawa | Hyuma Masu | Kosuke Katagiri
Source: CrystEngComm (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Preparation of phosphine oxides with anthrylphenyl, pyrenylphenyl, anthrylethynyl, and pyrenylethynyl groups: luminescence properties and conformational polymorphs Weak intermolecular interactions and crystal polymorphism provide a control over the excited-state dynamics of phosphine oxides. Furthermore, structural transformations in the crystal lattice may also influence luminescent properties. Phosphine ; Luminescence ; Polymorphism (computer science) ; Crystal (programming language) ; Crystal structure Synthesis and characterization of novel inorganic/organometallic compounds ; Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds
Authors: Raed Ghanem | Khaldoun Al-Sou'od | Fakhri O. Yousef | Sarmad Agaidi Fathi
Source: Research Square (preprint, 2026-01-06)
Field: Chemistry — Physical and Theoretical Chemistry

Entropy–Enthalpy Switching and Protonation-Gated Fluorescence in Olanzapine–Cyclodextrin Inclusion Complexes Fluorescence ; Enthalpy ; Aqueous solution ; Solubility ; Entropy (arrow of time) ; Density functional theory ; Range (aeronautics) Photochemistry and Electron Transfer Studies ; Drug Solubulity and Delivery Systems ; Lipid Membrane Structure and Behavior
Authors: Zekun Wang | Nonglin Zhou | Yujie Jiang | Zijun Zheng | Xiaona Shao
Source: Advanced Optical Materials (article, 2026-02-01)
Field: Chemistry — Physical and Theoretical Chemistry

Harnessing High‐Energy Singlet State for Ultrafast Proton Transfer Enables Efficient Single‐Molecule White‐Light Emission and Gel Device ABSTRACT The utilization of high‐energy excited states in organic luminescence offers a method for bypassing the efficiency limits imposed by Kasha's rules. Herein, we report a novel A‐π‐A molecule, PIFPI ((2‐(4'‐(4,5‐diphenyl‐1‐(4‐(trifluoromethyl)phenyl)‐1 H ‐imidazol‐2‐yl)‐[1,1'‐biphenyl]‐4‐yl)‐1‐phenyl‐1 H ‐benzo[ d ]imidazole)), which achieves efficient single‐molecule white‐light emission via an excited‐state intermolecular proton transfer (ESInterPT) process in an ethyl acetate/acetic acid medium. Steady‐state studies confirmed that the dual emission is independent of the excitation wavelength, complying with Kasha's rule for emissive states. However, ultrafast spectroscopy provides direct evidence that the ESInterPT event itself occurs on an ultrafast timescale (0.78 ps) directly from a high‐energy singlet state (S n , n ≥ 2), effectively bypassing competing nonradiative relaxation. This mechanism is independently verified by light‐induced acidification, as UV irradiation drastically lowered the pH. We constructed a leakage‐free, single‐molecule‐based white‐light‐emitting gel. The external quantum efficiency of the resulting gel device ( GWLED ) is 3.53%, a significant improvement over that of its solution counterpart (0.49%). It also delivers high‐quality white light with Commission Internationale de l’ Eclairage coordinate of (0.3135, 0.3355) and a color‐rendering index of 91.2. This study provides direct experimental evidence for ultrafast proton transfer from high‐energy states and demonstrates its potential for advanced white‐light materials and practical devices. Ultrashort pulse ; Intermolecular force ; Excited state ; Singlet state ; Proton ; Spectroscopy ; Luminescence ; Internal conversion Photochemistry and Electron Transfer Studies ; Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds
Authors: Paola Matozzo | Kakali Santra | Anil Kumar | Saurav Parmar | Pierpaolo Morgante | Kais Dhbaibi | Rajatha Rajendran | Nicolas Vanthuyne | Ron Naaman | Jochen Autschbach | Jeanne Crassous
Source: ChemistryEurope (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Helicene‐Bis‐Porphyrin Conjugates: Exciton Coupling Chirality and Chiral‐Induced Spin Selectivity Following previous work on helicene–porphyrin conjugates in which carbo[6]helicene are connected to zinc‐porphyrin via phenyl‐bis‐ethynyl bridges ( Por(Zn)‐H[6] 1 , series 1), and displaying clear exciton coupling (EC) chirality, novel carbo[6]helicenes derivatives substituted at their 2,15 positions by zinc‐porphyrin units are prepared, either through a triple bond ( Por(Zn)‐H[6] 2 , series 2), or through an alkynyl‐phenyl bridge ( Por(Zn)‐H[6] 3 , series 3). Series 2 is also synthesized with free porphyrins or different metals [Ni(II) and Pd(II)]. Their photophysical and chiroptical properties (electronic circular dichroism and circularly polarized luminescence) are characterized, and it is examined how i) the distance between the porphyrin units and ii) the metal type impacted these properties. Experimental and theoretical analyses highlight strong responses originating from EC chirality in combination with the typical helicene‐centered optical activity. The Por(Zn)‐H[6] 2 system displaying strong absorption dissymmetry factors is then selected to experimentally examine the chiral‐induced spin selectivity effect by magnetic conductive atomic force microscopy; a spin polarization of 50% is measured. Chirality (physics) ; Circular polarization ; Exciton ; Magnetic circular dichroism ; Circular dichroism ; Porphyrin ; Coupling (piping) ; Spin (aerodynamics) ; X-ray magnetic circular dichroism Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications ; Porphyrin and Phthalocyanine Chemistry
Authors: Chuanjun Zhou | Hao Yuan | Isabelle Russier-Antoine | Pierre‐François Brevet | Xiao Wei | Kaiyang Kuang | Martina Perić Bakulić | Shuang Chen | Rodolphe Antoine | Manzhou Zhu
Source: Angewandte Chemie International Edition (article, 2026-02-25)
Field: Materials Science — Materials Chemistry

Boosting Linear and Nonlinear Optical Properties of Pt <sub>1</sub> Ag <sub>18</sub> Nanoclusters by Manipulating Ligand‐Shell Rigidity Ligand-protected metal nanoclusters exhibit novel molecular-like optical properties, yet how surface ligands regulate nonlinear optical behavior remains insufficiently understood. Here, we demonstrate a ligand-engineering strategy to modulate both linear and nonlinear optical responses of Pt<sub>1</sub>Ag<sub>18</sub> nanoclusters through controlled tuning of ligand-shell rigidity and electron-core interactions. we prepared a family of [Pt<sub>1</sub>Ag<sub>18</sub>(DPPP)<sub>6</sub>(SR)<sub>x</sub>Cl<sub>8-x</sub>]<sup>2+</sup> nanoclusters (SR = 1-adamantanethiol or 2-fluorothiophenol; x = 0-8), enabling progressive substitution of flexible 3D cage 1-adamantanethiol ligands with planar electron-donating 2-fluorothiophenol ligands. Increasing fluorinated thiolate content strengthens ligand-metal coupling and rigidifies the ligand environment, leading to suppressed nonradiative decay and markedly enhanced one-photon absorption, photoluminescence quantum yield, and two-photon absorption/two-photon excited photoluminescence cross-sections. Nonlinear optical measurements (700-1000 nm femtosecond excitation) reveal that resonance effects and ligand rigidity jointly govern multiphoton excitation efficiency. Furthermore, introducing bulky counterions induces additional rigidification, achieving substantial amplification of both one- and two-photon luminescence. Supported by TD-DFT calculations, this work establishes a structure-property relationship linking ligand geometry and charge-transfer character to nonlinear optical performance. These findings outline a generalizable ligand-shell design strategy for tuning optical responses in atomically precise metal nanoclusters and offer promising candidates for multiphoton bioimaging and photonic applications. Nanoclusters ; Photoluminescence ; Femtosecond ; Photoexcitation ; Photonics ; Excited state ; Nonlinear optics ; Excitation Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Inorganic Chemistry and Materials
Authors: Mihyun Park | Juliana Gonçalves | Sandra Deiser | Sebastian Fenzl | Felix Alexander Böhm | Katja Steiger | Susanne Kossatz | Nicole Strittmatter | Angela Casini
Source: Chemical Science (article, 2026-01-01)
Field: Chemistry — Spectroscopy

A photocleavable peptidic Ru(II) mass-tag enabling targeted DESI and MALDI mass spectrometry imaging in cancer tissues Mass spectrometry imaging (MSI) is a versatile technique for spatially resolved multi-omics analysis in clinical research. However, its proteomic applications remain constrained by issues such as poor ionisation efficiency and... Mass spectrometry ; Mass spectrometry imaging ; Cancer ; MALDI imaging ; Cancer imaging ; Molecular imaging Mass Spectrometry Techniques and Applications ; Click Chemistry and Applications ; Advanced Proteomics Techniques and Applications
Authors: Yuqing Wang | Dayu Tian | Hai‐Jun Zhang
Source: Tetrahedron Chem (article, 2026-01-10)
Field: Chemistry — Organic Chemistry

Recent advances in the late-stage modification of complex bioactive molecules with oxetanes and azetidines <h2>Abstract</h2> Oxetanes and azetidines have emerged as increasingly prominent motifs in medicinal chemistry, offering compact, polar frameworks that finely modulate the physicochemical properties of drug candidates. The selective late-stage incorporation of these highly strained, C(sp<sup>3</sup>)-rich heterocycles into complex bioactive molecules opens exciting new chemical space and allows practitioners to focus on core scaffold design rather than the synthetic challenges intrinsic to these unique ring systems. This Minireview highlights recent advances in the late-stage modification of complex bioactive molecules with oxetane and azetidine units, featuring representative studies reported between 2022 and 2025. Azetidine ; Oxetane ; Chemical space ; Drug discovery ; Scaffold ; Molecule ; Ring (chemistry) Synthesis and Catalytic Reactions ; Chemical Synthesis and Analysis ; Radical Photochemical Reactions
Authors: Elisa Capuana | Emmanuel Fortunato Gulino | Roberto Scaffaro | Valerio Brucato | Vincenzo La Carrubba
Source: Polymers (article, 2026-03-17)
Field: Materials Science — Polymers and Plastics

Rheological Behavior, Filament Stability, and Microstructure of an Extrusion-Processable Kefiran–PG Formulation Microbial polysaccharides are attracting increasing interest as water-processable polymers for extrusion-based additive manufacturing due to their ability to form physically stabilized networks without covalent cross-linking. In this study, a kefiran-propylene glycol (PG) formulation was developed to investigate whether time-dependent supramolecular reorganization can be exploited to control print fidelity. Extrusion performance was assessed through quantitative filament collapse analysis, while rheological behavior was characterized by oscillatory strain, frequency, and time sweep measurements. Filaments printed 5 min after PG addition showed pronounced sagging (<i>δ</i>/(<i>L</i>/2) ≈ 0.35 at the largest spans), whereas after 15 min the normalized deflection decreased below 0.03, indicating a marked improvement in self-supporting capability. Time sweep experiments revealed a continuous increase in storage modulus from ~100 to ~1200 Pa over 1800 s, consistent with progressive viscoelastic stiffening. Freeze-dried constructs exhibited an interconnected porous architecture with a predominant pore population between 6 and 20 µm and an apparent porosity of 60.9 ± 1.2%. Upon rehydration at 37 °C, samples swelled to ~350% within 5 h and showed gradual mass loss over 56 days while remaining intact. ATR-FTIR confirmed the preservation of the polysaccharide backbone without evidence of new covalent functionalities. Extrusion fidelity is therefore governed by progressive supramolecular consolidation within a physically assembled network, rather than by any form of chemical cross-linking. Extrusion ; Rheology ; Viscoelasticity ; Porosity ; Rheometry ; Protein filament ; Polymer ; Microstructure Polymer Foaming and Composites ; biodegradable polymer synthesis and properties ; Plant and Biological Electrophysiology Studies
Authors: Prof. Thomas R. Ward | Dongping Chen | Xiang Zhang
Source: Research Square (preprint, 2026-01-28)
Field: Chemistry — Organic Chemistry

Biocatalytic asymmetric radical alkene hydration Alkene ; Enantiopure drug ; Kinetic resolution ; Radical ; Hydrogen atom ; Alcohol ; Enantioselective synthesis ; Catalysis Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Vasiliki Keramari | C. Dendrinou-Samara | Zoi Kourpouanidou | Lambrini Papadopoulou | Aristidis Anthemidis | Stella Girousi
Source: Micromachines (article, 2026-02-28)
Field: Chemistry — Electrochemistry

Development and Application of Nanostructured Mn3O4 Based Sensor in the Determination of Heavy Metals in Water and Wastewater In this work, a novel nanostructured Mn<sub>3</sub>O<sub>4</sub>-based electrochemical sensor was developed for the determination of heavy metals in aqueous media. The Mn<sub>3</sub>O<sub>4</sub> nanostructure was solvothermally synthesized in the sole presence of propylene glycol (PG). Under the specific synthetic conditions, PG provided surface coating and stabilization by decomposition products and/or residual PG molecules that have been adsorbed on Mn<sub>3</sub>O<sub>4</sub> NPs surfaces, creating a thin organic layer. This imparts a negative surface charge (zeta potential), enhancing colloidal stability in dispersions and electrochemical performance. The physicochemical properties of the resulting NPs were characterized via X-ray diffraction (XRD), Fourier transform infrared (FT-IR), Thermogravimetric Analysis (TGA), and Dynamic light scattering (DLS) and ζ-potential measurements, as well as SEM imaging of the modified electrode surface, confirming its successful formation and favorable structural properties. The LODs of Cd<sup>2+</sup>, Pb<sup>2+</sup>, Zn<sup>2+</sup>, and Cu<sup>2+</sup> for their simultaneous determination are 2.9 μg·L<sup>-1</sup>, 5.2 μg·L<sup>-1</sup>, 7.1 μg·L<sup>-1</sup>, and 2.5 μg·L<sup>-1</sup>, respectively, with relative standard deviations of about 5.24%, 4.43%, 7.74%, and 4.53%, respectively. As a result of this study, a simple, sensitive, and reproducible electrochemical sensor based on a carbon paste electrode (CPE) modified with novel synthesized manganese nanoparticles and employing voltammetric techniques was applied in water and wastewater. Electrochemistry ; Electrochemical gas sensor ; Aqueous solution ; Electrode ; Nanoparticle ; Thermogravimetric analysis ; Adsorption ; Calcination Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Supercapacitor Materials and Fabrication