jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chitralekha Kotian - | - -
Source: International Journal on Science and Technology (review, 2025-05-30)
Field: Chemistry — Organic Chemistry

Synthesis Methods of Nanomaterials: A Review with Detailed Experimental Examples Nanomaterials have found applications across diverse fields including electronics, energy storage and conversion, environmental remediation, catalysis, and biomedicine. This review examines the major synthesis techniques used to produce nanomaterials, focusing on mechanical milling as a prominent top-down method, and chemical vapor deposition (CVD), sol-gel processing, and hydrothermal synthesis as widely employed bottom-up approaches. Each method's underlying principles, experimental parameters, advantages, limitations, and representative examples of synthesized nanomaterial materials are discussed in detail. Understanding the trade-offs inherent in each synthesis technique allows scientists and engineers to strategically tailor these materials for specific technological challenges and innovations. Nanomaterials ; Nanotechnology ; Computer science ; Biochemical engineering ; Management science ; Materials science ; Engineering Nanomaterials for catalytic reactions ; Laser-Ablation Synthesis of Nanoparticles
Authors: Jiahui Liu | Yi‐Shu Jin | Jinkui Tang | Cai‐Ming Liu | Yi‐Quan Zhang | Hui‐Zhong Kou
Source: Molecules (article, 2025-05-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chiral Pseudo-D6h Dy(III) Single-Molecule Magnet Based on a Hexaaza Macrocycle A mononuclear complex [Dy(phenN<sub>6</sub>)(HL')<sub>2</sub>]PF<sub>6</sub>·CH<sub>2</sub>Cl<sub>2</sub> (H<sub>2</sub>L' = <i>R</i>/<i>S</i>-1,1'-binaphthyl-2,2'-diphenol) with local <i>D</i><sub>6h</sub> symmetry was synthesized. Structural determination shows that Dy<sup>3+</sup> was encapsulated within the coordination cavity of the neutral hexaaza macrocyclic ligand phenN<sub>6</sub>, forming a non-planar coordination environment. The axial positions are occupied by two phenoxy groups of binaphthol in the <i>trans</i> form. The local geometry of Dy<sup>3+</sup> closely resembles a regular hexagonal bipyramid <i>D</i><sub>6h</sub> configuration. The axial Dy-O<sub>phenoxy</sub> distances are 2.189(5) and 2.145(5) Å, respectively, while the Dy-N bond lengths in the equatorial plane are in the range of 2.524(7)-2.717(5) Å. The axial O<sub>phthalmoxy</sub>-Dy-O<sub>phthalmoxy</sub> bond angle is 162.91(17)°, which deviates from the ideal linearity. Under the excitation at 320 nm, the complex exhibits a characteristic emission peak at 360 nm, corresponding to the naphthalene ring. The AC susceptibility measurements under an applied DC field of 1800 Oe show distinct temperature-dependent and frequency-dependent AC magnetic susceptibility, typical of single-molecule magnetic behavior. The Cole-Cole plot in the temperature range of 6.0-28.0 K was fitted using a model incorporating Orbach and Raman relaxation mechanisms, giving an effective energy barrier of <i>U</i><sub>eff</sub> = 300.2 K. Theoretical calculations on complex <b>1</b> reveal that the magnetization relaxation proceeds through the first excited Kramers doublets with a calculated magnetization blocking barrier of 404.1 cm<sup>-1</sup> (581.4 K). Chemistry ; Magnetization ; Crystallography ; Excited state ; Relaxation (psychology) ; Molecule ; Excitation ; Single-molecule magnet ; Bond length ; Molecular geometry ; Ligand (biochemistry) ; Magnetic susceptibility ; Trigonal bipyramidal molecular geometry ; Atmospheric temperature range ; Molecular physics ; Atomic physics ; Magnetic field ; Crystal structure ; Physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Rosalinda Ipanaque-Chávez | Marcos Loroño | Tania Córdova | Miguel Ponce‐Vargas | J. L. Paz
Source: Preprints.org (preprint, 2025-12-04)
Field: Chemistry — Organic Chemistry

Substituent Effects in the Thermal Decomposition of 1,2,4-Triazol-3(2H)-Ones and Their Thione Analogues: A DFT Study with Functional Performance This computational study investigates the thermal decomposition of 1,2,4-triazol-3(2H)-ones and their thione analogues using Density Functional Theory (DFT). The reaction proceeds via a concerted, six-membered cyclic transition state, primarily driven by the breaking of the N–N bond. A key finding is that the accuracy of the calculated activation energies (Ea) strongly depends on the choice of the DFT functional. For sulfur-containing systems (thiones), the hybrid functional APFD (with 25% Hartree-Fock exchange) provides the most reliable results, effectively describing their higher polarizability. In contrast, for oxygen-containing systems (triazolones), the dispersion-corrected functional B97D-GD3BJ (with 0% Hartree-Fock exchange) delivers superior accuracy by better modeling electrostatic and dispersion interactions. The -CH2CH2CN group at the N-2 position acts not only as a protecting group, but also stabilizes the transition state through non-covalent interactions. Electron-withdrawing substituents slightly increase the Ea, while electron-donating groups decrease it. Sulfur analogues consistently show significantly lower activation energies (by ~40 kJ/mol) than their oxygen counterparts, explaining their experimentally observed faster decomposition. This work establishes a dual-methodology computational framework for accurately predicting the kinetics of these reactions, providing valuable insights for the regioselective synthesis of biologically relevant triazole derivatives via controlled pyrolysis. Density functional theory ; Substituent ; Decomposition ; Thermal decomposition ; Functional group ; Dispersion (optics) ; Work (physics) ; Transition state theory ; Transition state Organic Chemistry Cycloaddition Reactions ; Click Chemistry and Applications ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Eiji Yamaguchi | Tomohiro Yasuda | Akichika Itoh
Source: Chemical and Pharmaceutical Bulletin (article, 2025-10-01)
Field: Chemistry — Organic Chemistry

Photocatalytic C–I Borylation &lt;i&gt;via&lt;/i&gt; Halogen Bond-Enabled Electron Transfer: A Strategy for Generating Aryl Radicals from Haloarenes We report the development of triarylphenol-based photocatalysts that promote C-I bond borylation via halogen bonding (XB) interactions under visible-light irradiation. Traditional phenol system reactions often suffer from phenoxyl radical instability, limiting their catalytic utility. To overcome this issue, we designed sterically and electronically tuned triarylphenols that stabilize radical intermediates while maintaining high photoreactivity. Systematic evaluation revealed that 2,4,6-triphenylphenol efficiently facilitates photoinduced electron transfer (PET) and suppresses undesired side reactions such as phenol decomposition. The optimized reaction conditions enabled a broad substrate scope, showing efficient arylboronic ester formation. Density functional theory calculations confirmed the formation of XB complexes with charge-transfer character, providing mechanistic support for the PET pathway. This work shows the potential of rationally designed phenols as XB acceptors and offers a sustainable approach for C-I bond functionalization. Borylation ; Radical ; Photocatalysis ; Aryl ; Phenol ; Halogen ; Steric effects ; Catalysis ; Substrate (aquarium) Radical Photochemical Reactions ; Fluorine in Organic Chemistry ; Catalytic C–H Functionalization Methods
Authors: Mona H. Mohamed | Islam Elzeny | Wenqian Xu | Tony Pham | Joshua Samuel | Xiaobing Hu | Sameh K. Elsaidi
Source: Cell Reports Physical Science (article, 2025-09-01)
Field: Chemistry — Inorganic Chemistry

Harnessing nanoscale densification for controlling gas selectivity in flexible zeolitic imidazolate frameworks <h2>Summary</h2> Flexible metal-organic frameworks (MOFs) are promising for gas separation due to their molecular recognition capabilities. However, gate-opening behavior in certain flexible MOFs can reduce gas selectivity, enabling simultaneous adsorption of multiple gases. We introduce a binder-free, pressure-free densification process to enhance gas selectivity in flexible zeolitic imidazolate frameworks (ZIF-7 and ZIF-9) by optimizing nanoparticle packing. Unlike powders, the densified ZIF-7 and ZIF-9 retain rhombohedral crystal structures after solvent removal, confirmed via synchrotron powder X-ray diffraction. This process modifies adsorption behavior by introducing a diffusion barrier, enabling diffusivity-driven kinetic separation and enhanced CO<sub>2</sub>/hydrocarbon selectivity. At 0.5 bar, ZIF-7<sub>mono</sub> shows 2×, 4×, and 9.5× higher CO<sub>2</sub> selectivity over C<sub>2</sub>H<sub>2</sub>, C<sub>2</sub>H<sub>4</sub>, and C<sub>2</sub>H<sub>6</sub>, respectively, versus ZIF-7<sub>pwd</sub>. ZIF-9<sub>mono</sub> similarly shows 6.5×, 3×, and 39× improvements over ZIF-9<sub>pwd</sub>. Both monoliths outperform powders in ternary gas mixtures. This study provides a novel strategy to control gate opening and enhance gas selectivity in flexible MOFs for practical separation applications. Zeolitic imidazolate framework ; Imidazolate ; Nanoscopic scale ; Selectivity ; Materials science ; Metal-organic framework ; Nanotechnology ; Chemical engineering ; Chemistry ; Adsorption ; Catalysis ; Engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Covalent Organic Framework Applications
Authors: Devendra Kumar | Agnas Bensa | Muhammed Nihal. | Nandhana. P. S | K Renjima | U Sumaiya.
Source: International Journal of Pharmaceutical Sciences Review and Research (article, 2025-06-01)
Field: Chemistry — Organic Chemistry

Design, Synthesis and Evaluation of Chalcones: An Isosteric Approach This study explores the bioisosteric replacement of the ring system in chalcones to enhance their biological activity.The target chalcone derivatives were synthesized using the conventional Claisen-Schmidt reaction.The reaction yielded products in good amounts, confirming its efficiency.The synthesized chalcones were then evaluated for their potential activity using an in silico approach.PASS prediction software (Way2Dryg) was employed to predict the pharmacological properties of the chalcones.The in silico results provides valuable insights into the predicted biological activities of the chalcones.The study reveals that structural modification through bioisosteric replacement can significantly influence the biological activity of chalcones.These findings offer a promising approach for the development of bioactive chalcone derivatives.Overall, this study demonstrates the potential of bioisosteric modification in enhancing the bioactivity of chalcones. Chemistry ; Computer science ; Combinatorial chemistry Synthesis and biological activity
Authors: Clara Martínez-Núñez | Carlos Arribas-Torrecilla | Roberto Sanz | Samuel Suárez‐Pantiga
Source: Chemical Communications (article, 2025-12-22)
Field: Chemistry — Organic Chemistry

Controlled gold-catalyzed 5- <i>exo-dig</i> cyclization of 3-sulfur-substituted 1,3-dien-5-ynes for synthesizing fulvenes and the <i>in situ</i> reaction with indoles Densely substituted fulvenes have been synthesized from 1,3-dien-5-ynes by gold-catalyzed 5-<i>exo-dig</i> cyclization, determined by the S-substituent. In addition, these fulvenes interact with the gold catalyst, forming fulvenium intermediates that react with indoles in a one-pot two-step protocol to synthesize 3-(alkylidene-cyclopent-2-en-1-yl)-1<i>H</i>-indoles, by the cooperative action of gold and Brønsted acid catalysts. Fulvenes ; Reaction conditions ; Action (physics) ; In situ ; Fulvene Catalytic Alkyne Reactions ; Sulfur-Based Synthesis Techniques ; Cyclopropane Reaction Mechanisms
Authors: Antun Lovro Brkić | Antonio Supina | Davor Čapeta | Lucija Ptiček | Livio Racanè | Marina Šekutor | Christian Teichert | Ida Delač Marion
Source: Nano Express (article, 2025-08-26)
Field: Materials Science — Materials Chemistry

Laser-induced organic agglomerates on 2D MoS<sub>2</sub> during thermal treatment Abstract In this study, we investigate the real-time evolution of photoluminescence (PL) in MoS 2 samples modified with L63MS molecules during controlled thermal treatment, unveiling a unique laser-induced molecular agglomeration process. By integrating a heater into our microscopy setup, we monitored in situ changes and discovered that between 120 °C and 180 °C, focused laser irradiation induces the formation of molecular agglomerates with heights ranging from 5 to 20 nm (as confirmed by atomic force microscopy (AFM)). Notably, after subsequent heating to 320 °C, while non-agglomerated molecules desorb, these agglomerates remain stable. Raman spectroscopy reveals that the MoS 2 lattice beneath the agglomerates experiences minimal phonon mode shifts—demonstrating a protective effect—and PL measurements show a redshift in the exciton A peak due to localized strain and charge transfer effects. In contrast to previous studies on the real-time PL evolution of MoS 2 , our work uniquely demonstrates that controlled agglomerate formation via laser exposure not only modulates optical properties but also provides a pathway for localized functionalization of MoS 2 , opening new avenues for optoelectronic device engineering. Materials science ; Thermal ; Agglomerate ; Laser ; Thermal treatment ; Chemical engineering ; Composite material ; Optics ; Physics ; Thermodynamics ; Engineering 2D Materials and Applications ; Graphene research and applications ; Advanced Photocatalysis Techniques
Authors: Grace Nemeth | Jacob Speers | Sean E. Shaheen | Vladimir Kitaev
Source: Preprints.org (preprint, 2025-11-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic Metal Nanoparticles in Sensing Applications: From Synthesis to Implementations in Biochemical and Medical Diagnostics This work overviews recent (last 3-4 years) advances in sensing based on localized surface plasmon resonance (LSPR) of plasmonic metal nanoparticles (PMNPs). Starting with a brief background, recent reviews in the field and relevant related areas are summarized. Next, recent progress in PMNP synthesis and post-synthetic transformations is discussed in the context of PMNP sensing utility. Subsequently, preparation of sensing substrates based on PMNPs is examined. Recent developments in colorimetric and LSPR sensing constitute the core of the review material with the focus on implementation of PMNPs and their sensing modalities. Advances in other sensing methods with direct relevance to PMNP implementations are also highlighted in the context. Perspectives on directions of further advances in LSPR sensing with PMNPs and overcoming existing limitations conclude this review. Surface plasmon resonance ; Plasmon ; Context (archaeology) ; Optical sensing ; Implementation ; Nanoparticle Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Melamine detection and toxicity
Authors: Dibyendu Dey | Sharmistha Dhar | Barkat Aziz | Sambhu Bhadra | Sujith Nair | Kinsuk Naskar
Source: eXPRESS Polymer Letters (article, 2025-12-22)
Field: Materials Science — Polymers and Plastics

Converting agro-waste into innovative tires: Ground sugarcane bagasse for environmentally friendly rubber reinforcement Ground sugarcane bagasse (GSB), an agro-waste rich in lignocellulosic components, was studied as a sustainable bio-filler in natural rubber (NR) tread compounds to lessen reliance on petroleum-derived carbon black (CB). A control formulation with 45 phr CB was compared to hybrid formulations with 40, 35, and 30 phr CB mixed with 5, 10, and 15 phr GSB. Tensile strength 13.1 MPa, elongation at break 700%, and hardness 67 Shore A were all optimally balanced by the compound containing 10 phr GSB (S2), while also exhibiting good cure behavior and thermal stability. Improved tire performance characteristics were confirmed by a dynamic mechanical study, which showed that tan δ at 60 °C decreased by 8.0% (resulting in lower rolling resistance) and increased by 3.9% (improving wet traction) at 0°C. The Payne effect showed improved filler dispersion as a result of GSB partially replacing CB. The results show that appropriately dispersed GSB can partially reinforce NR, enhancing energy efficiency and sustainability. However, larger GSB loadings decrease modulus, tear strength, and abrasion resistance due to lower interfacial adhesion and the presence of micro-voids. According to this study, pulverized sugarcane bagasse shows promise as an environmentally friendly filler for green tire applications, promoting the circular economy and lowering the carbon footprint of rubber compounding. Environmentally friendly ; Natural rubber ; Shore durometer ; Bagasse ; Filler (materials) ; Tread ; Ultimate tensile strength ; Carbon black Polymer Nanocomposites and Properties ; Natural Fiber Reinforced Composites ; Geotechnical Engineering and Soil Stabilization
Authors: Lucas Kuhrts | Hadar Shaked | Johanna Sklar | Elena Prudnikov | Sylvain Prévost | Gouranga Manna | Michael Sztucki | Alexander Katsman | Boaz Pokroy
Source: ChemRxiv (preprint, 2025-01-08)
Field: Materials Science — Biomaterials

Impact of Mg2+ and pH on Amorphous Calcium Carbonate Nanoparticle Formation: Implications for Biomineralization and Ocean Acidification Calcium carbonate biomineralization, crucial for many marine organisms, often proceeds via amorphous calcium carbonate (ACC) as an intermediate. Using a novel in situ small-angle X-ray scattering (SAXS) setup with sub-20 ms resolution, we reveal how magnesium and pH work together to shift ACC nanoparticle formation to the spinodal line, resulting in an exceptionally narrow size distribution. This narrow distribution is essential for forming well-ordered crystals from ACC particles, critical in biomineralization. We also show that small pH changes, such as those from ocean acidification, dramatically impact particle size distribution. These findings highlight the roles of magnesium and pH in controlling ACC crystallization and underscore the vulnerability of marine calcifiers to environmental changes. Biomineralization ; Amorphous calcium carbonate ; Ocean acidification ; Calcium carbonate ; Calcium ; Amorphous solid ; Carbonate ; Nanoparticle ; Chemistry ; Chemical engineering ; Amorphous calcium phosphate ; Inorganic chemistry ; Environmental chemistry ; Seawater ; Oceanography ; Nanotechnology ; Materials science ; Geology ; Organic chemistry Calcium Carbonate Crystallization and Inhibition
Authors: Iuliia Melchakova | Alexander I. Solomonov
Source: Physics of Complex Systems (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

The effect of uniaxial compression on micro- and macroparameters of CdSe quantum dots of different sizes In this paper, we analyze and discuss DFT calculations for zinc blende and wurtzite CdSe quantum dots (QDs). We found QDs with a size of 1.6 A to be stable and relaxed using the PBE exchange-correlation functional. The behavior of frontier orbitals (HOMO, LUMO) was examined for an unrelaxed structure to include symmetry and degeneracy. The results of the Purcell factor of the zinc blende and wurtzite QDs with a size of 1.6 A were found to be stable under axial compression. The designed quantum dots demonstrate mechanical and optical stability, their properties retained under uniaxial compression. Quantum dot ; Materials science ; Condensed matter physics ; Nanotechnology ; Physics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films
Authors: Dinesh Kumar | Saran Sohi | Neha Srivastava
Source: International Journal of Medical Pharmaceutical and Health Sciences (IJMPHS). (article, 2025-06-30)
Field: Materials Science — Polymers and Plastics

Formulation and Characterization of Pentoxifylline-Embedded Hydrogel Films Utilizing Natural Polymers and Interpenetrating Polymer Network (IPN) Technology for Frostbite Treatment The objective of this study was to develop hydrogel films loaded with Pentoxifylline using natural polymers and interpenetrating polymer network (IPN) technology, and to assess the impact of varying polymer ratios on drug release kinetics. The Pentoxifylline films were fabricated using a modified inter-polyelectrolyte complexation method, incorporating diverse combinations of natural polymers that functioned both as therapeutic agents and as rate-controlling determinants. A total of twelve formulations were developed, utilizing calcium chloride as a cross-linker. The formulated films were evaluated based on a range of physicochemical properties and subjected to morphological characterization. These parameters varied in accordance with the concentrations of polymers employed in each formulation. Among the tested variants, formulation F11 emerged as the most promising, exhibiting superior in-vitro drug release, optimal swelling capacity studies and desired drug release pattern. As such, F11 was selected for ex-vivo dermal penetration studies. Fourier Transform Infrared spectroscopic analysis was conducted to corroborate drug-excipient compatibility, while SEM was used for infinitesimal analysis the conformational features of the prepared formulations. Formulation F11, composed of 2% sodium alginate, 2% aloe vera and 3% chitosan, demonstrated the most desirable characteristics for effective frostbite therapy. It successfully facilitated both rapid and sustained drug release over a 24-hour period, thereby qualifying as an optimal candidate for transdermal frostbite treatment. Frostbite ; Materials science ; Pentoxifylline ; Polymer ; Interpenetrating polymer network ; Characterization (materials science) ; Polymer science ; Composite material ; Nanotechnology ; Medicine ; Surgery ; Pharmacology Natural Fiber Reinforced Composites ; Flame retardant materials and properties ; Graphene and Nanomaterials Applications
Authors: Dipa Saha | Ador Alam Alvi | Monabbir Rafsan Fahim | Tanu Arefin
Source: Advanced Materials Interfaces (article, 2025-11-29)
Field: Materials Science — Materials Chemistry

Development of Antibacterial Cotton‐Black Viscose and Cotton‐Polyester Blended‐Knit Fabric Using Ag Doped ZnO Nanocomposite ABSTRACT To the increasing demand for textiles that are both health‐conscious and environmentally friendly, this study investigates the production of antimicrobial textiles using a binder‐free, plasma‐assisted dip‐coating technique. Silver‐doped Zinc Oxide (Ag–ZnO) nanocomposites are synthesized and applied to cotton‐polyester (CVC) and cotton‐black viscose (CBV) blend‐knit fabrics. Silver doping reduced the ZnO crystallite size to 25.97 nm and modified its surface energy and growth characteristics. X‐ray diffraction confirmed the hexagonal wurtzite phase of ZnO along with distinct silver peaks, verifying successful doping without structural distortion. FTIR analysis showed strong Zn─O and Ag─O bonding, while FESEM revealed uniform nanoparticle coverage (40–80 nm) across both fabric types. Antibacterial efficacy, tested via the Kirby‐Bauer disk diffusion method, showed inhibition zones of up to 17 mm for E. coli and 15 mm for S. aureus. Notably, significant antibacterial activity remained after 10 home laundering cycles with detergent. CFU demonstrated a potent antibacterial response against E. coli. Therefore, better tensile characteristics and sufficient elongation are found in the bundle fiber strength test, indicating increased comfort and durability. The enhanced comfort behavior and effective moisture management are further highlighted by the micro‐drop wicking test, which revealed superior moisture absorption and spreading ability. Viscose ; Nanocomposite ; Wurtzite crystal structure ; Crystallite ; Antibacterial activity ; Fourier transform infrared spectroscopy ; Doping ; Ultimate tensile strength ; Moisture Nanoparticles: synthesis and applications ; Electrospun Nanofibers in Biomedical Applications ; Dyeing and Modifying Textile Fibers