jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Muhammad Adnan Asghar | Sadia Jamal | Iqra Yasmeen | Khansa Gull | Muhammad Imran | Ke Chen
Source: Arabian Journal of Chemistry (article, 2026-03-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring the frequency-dependent nonlinear optical response of push-pull configured thianthrene-based chromophores: DFT/TD-DFT approach The current study aimed to investigate the frequency-dependent nonlinear optical (NLO) properties of thianthrene-based derivatives ( PTMR1 – PTMD7 ). These derivatives feature a donor– π –acceptor (D– π –A) architecture, developed via structural modifications of the reference compound ( PTMR1 ) by substituting various acceptor groups. The optoelectronic properties of the designed compounds were evaluated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at the M06/6-311G(d,p) level of theory. The structural geometries of PTMR1 and its derivatives were optimized at the same level of theory. These optimized geometries were subsequently employed to analyze the UV–Visible (UV-Vis) absorption spectra, density of states (DOS), natural bond orbitals (NBO), frontier molecular orbitals (FMOs), and transition density matrix (TDM) to understand their NLO behavior. The FMO analysis indicated that PTMD6 exhibited the smallest energy gap (2.629 eV ) among all the compounds. Consistently, the DOS plots and TDM heat maps confirmed efficient charge transfer from the highest occupied molecular orbital (HOMO) to the lowest occupied molecular orbital (LUMO) in PTMD2 – PTMD7 . NBO analysis confirmed hyperconjugation and intramolecular charge transfer (ICT), validating the D–π–A framework and effective push–pull character of PTMD2 – PTMD7 . The global reactivity parameters (GRPs) values were also computed, corresponding to the energy gap of HOMOs and LUMOs. Again, PTMD6 with the smallest energy gap showed the lowest hardness (1.315 eV ) and the highest softness (0.380 eV ) among the tailored derivatives. The absorption maxima ( λ max ) values of the derivatives (433.329 – 549.186 nm ) were found to be higher than that of the PTMR1 (430.995 nm ). Notably, the NLO responses were significantly enhanced in the derivatives compared to PTMR1 . PTMD6 exhibited the highest values of linear hyperpolarizability &lt; α &gt; = (1.53×10⁻ 22 esu ), first hyperpolarizability β total = (5.36×10⁻ 28 esu ), and second hyperpolarizability γ total = (3.91×10⁻ 33 esu ). Furthermore, the frequency-dependent NLO results showed substantial enhancement at operational wavelengths (1064–532 nm ) for all compounds. This study provides valuable insights for designing NLO materials through strategic substitution with suitable organic linking species. The findings highlight the potential of thianthrene-based D–π–A systems as promising candidates for advanced photonic and optoelectronic applications. Natural bond orbital ; Intramolecular force ; Density functional theory ; Molecular orbital ; Acceptor ; Atomic orbital ; Band gap ; Hyperconjugation ; Orbital overlap Nonlinear Optical Materials Research ; Synthesis and Properties of Aromatic Compounds ; Nonlinear Optical Materials Studies
Authors: Ananda Thongyu | Pannipa Panajapo | Phorntep Promma | Kritsana Sagarik
Source: Royal Society Open Science (article, 2026-01-14)
Field: Chemistry — Inorganic Chemistry

Mechanisms of photodecarboxylations for alkane synthesis: a theoretical study Abstract Photochemical reactions are crucial in pharmaceutical and high-level chemical production. Ruthenium polypyridine complexes (e.g. [Ru(bpy)3]2+) have garnered significant attention as photoredox catalysts in photodecarboxylations, particularly when using phthalimide-based esters as precursors. This study investigates photodecarboxylation pathways for alkane synthesis using [Ru(bpy)3]2+, by examining the photophysical, photoredox and electrochemical properties of the elementary reactions via the density functional theory (DFT) and time-dependent DFT methods. For the first time, photoinduction was shown to correlate with the Bailar twist angle and its distortion in the complexes, and the S0→S1 vertical excitation promotes the S1→T1 intersystem crossing and reduction of [Ru(bpy)3]2+. These findings confirm that the photoredox catalytic cycle is thermodynamically more favourable than the redox cycle in the S0 state, and additional UVA irradiation could enhance the photoredox catalytic cycle. Redox potential energy surfaces revealed that the Bailar twist torque/resisting forces are key driving factors behind the photoinduced processes. In the S0 state, the rigid structure of [Ru(bpy)3]2+ generates strong Bailar twist resisting forces, which hinder efficient metal-to-ligand charge transfer and single-electron transfer. Theoretical results validated the hypothesized photodecarboxylation pathways. The theoretical strategies, methods and findings presented in this study can serve as guidelines for future theoretical and experimental studies aimed at optimizing or designing photodecarboxylation processes for efficient alkane synthesis. Alkane ; Intersystem crossing ; Photoredox catalysis ; Catalysis ; Density functional theory ; Redox ; Ruthenium ; Catalytic cycle Metal-Catalyzed Oxygenation Mechanisms ; Radical Photochemical Reactions ; Metal complexes synthesis and properties
Authors: Salhah Hamed Alrefaee*
Source: Arabian Journal of Chemistry (article, 2026-02-23)
Field: Materials Science — Materials Chemistry

NiCdFe <sub>2</sub> O <sub>4</sub> Spinel ferrite: Novel synthesis, insights into the antibacterial mechanism and potential cytotoxic effect This study synthesized NiCdFe 2 O 4 for medical applications using a co-precipitate method. The nanoparticles were examined by high-resolution transmission electron microscopy (HR-TEM), X-ray diffraction (XRD), stability via zeta potential, UV, and Fourier transform infrared (FTIR) analysis. Polycrystalline and elemental identification and optical characteristics were used to investigate the geometry and architecture phase of the nanocomposite. The NiCdFe 2 O 4 nanocomposite was found to be spherical with a crystallite size of less than 2 nm. The structural and magnetic properties were examined using FTIR and X-ray Diffraction. The nanoparticles demonstrated strong quantum confinement effects and superparamagnetic behavior at room temperature. The study tested NiCdFe₂O₄ nanoparticles against six multidrug-resistant and two american type culture collection (ATCC) bacterial strains, with K. pneumoniae being the most resistant. The nanoparticles effectively trapped bacterial infections by binding to areas on the K. pneumoniae surface, damaging the membrane’s structural integrity. The efficiency of capture increased dramatically when the infection duration was increased from 40 to 120 min. Crystallite ; Superparamagnetism ; Zeta potential ; Fourier transform infrared spectroscopy ; Nanoparticle ; Transmission electron microscopy ; Spinel ; Nanocomposite ; Diffraction Magnetic Properties and Synthesis of Ferrites ; Iron Metabolism and Disorders ; Nanoparticle-Based Drug Delivery
Authors: Neeraj Kumar | Vijay Garg | Manoj Kumar Tiwari
Source: Journal of Emerging Technologies and Innovative Research (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Structural Optimisation of Pure and Ag/Sn Co Doped ZnO Thin Films Synthesised via Sol Gel Dip Coating Technique Zinc oxide has a great structural value for optoelectronic and sensing devices. The primary determinants of film performance are lattice strain control, crystallite formation, and shape. The sol-gel dip technique facilitates consistent coating in economical and low-temperature environments. Objective Pure and Ag/Sn co-doped ZnO films are synthesized in this work. It assesses defect control, crystallite correction, and structural refinement. Methodology Methanol and monoethanolamine stabilizer are used to make the zinc acetate precursor. For dual doping at optimal loading, AgNO₃ and SnCl₂ were introduced. films applied using the dip coating technique to glass substrates that have been cleaned. For structural activation, final annealing was applied at 450 °C. Phase evolution, grain packing, and bonding were characterized by XRD, SEM, and FTIR. Key Findings A hexagonal wurtzite structure with mild strain was observed in pure ZnO. Surface smoothness and grain connectivity were enhanced by Ag doping. Sn improved lattice relaxation by increasing the efficiency of ionic substitution. The largest crystallite size and the lowest strain levels were attained through co-doping. Dense grain arrangement with little vacuum development was confirmed by SEM. Comparison and Implications The findings are consistent with previous studies on single-doped ZnO systems. Compared to individually doped films, dual doping demonstrated greater fineness. The sol-gel method produced a regulated structure that was suitable for scale and reproducible. Conclusion ZnO structural integrity is greatly enhanced by Ag/Sn co-doping under sol-gel dip conditions. The technique is appropriate for sophisticated film preparation intended for optical and sensor applications. Crystallite ; Dip-coating ; Wurtzite crystal structure ; Sol-gel ; Thin film ; Annealing (glass) ; Doping ; Grain size ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Thin-Film Transistor Technologies
Authors: Anshupriya Shome
Source: Frontiers in Chemistry (article, 2026-03-06)
Field: Chemistry — Organic Chemistry

Vesicles: a supramolecular tool to achieve organic reactions in aqueous media Vesicles are fascinating supramolecular aggregates that can provide an interface-rich microenvironment and confined space. They can incorporate hydrophilic materials in their aqueous core and hydrophobic materials in their bilayer membrane. Thus, they can be utilized to perform organic reactions in water. Using water as a solvent for organic reactions instead of hazardous organic solvents is one of the important strategies of green chemistry. Several factors, including aggregate structure and composition, nature of the substrate, and reaction conditions, determine whether an organic reaction will be catalyzed or inhibited. Enzyme-containing vesicles can also be used as nanoreactors for organic reactions in water. Reactions in vesicles have been extensively studied over the past few decades, and their applications have been explored. A better understanding of the effect of vesicles on organic reactions will make the design of green organic reactions easier. In this study, related research works have been discussed. Nanoreactor ; Organic reaction ; Supramolecular chemistry ; Aqueous medium ; Organic solvent ; Aqueous solution ; Organic synthesis ; Organic base Synthesis and Characterization of Pyrroles ; Polydiacetylene-based materials and applications ; Supramolecular Self-Assembly in Materials
Authors: M. X. Wang | Jihua Zhang | Libin Gao | Hongwei Chen | Wenbo Luo | Wenlei Li | Mingcheng Chen | Mengru Li | Dongbin Wang | Shuang Li | Ting Liu | Xingzhou Cai | Yong Li | Bin Peng | Wanli Zhang
Source: Advanced Science (article, 2026-02-17)
Field: Materials Science — Materials Chemistry

Thermally Induced Creep and Viscoelastic Behavior of Copper Micropillar Arrays Copper micropillar arrays integrated in microchannel structures promise superior heat dissipation, yet their long-term reliability can be limited by creep deformation under thermomechanical constraints. Here, we fabricate Cu micropillar arrays (∼50 µm in diameter and ∼300 µm in height) via electrodeposition within through-glass vias (TGVs) and elucidate how heat treatment tailors creep, viscoelastic response, and deformation mechanisms. Nanoindentation creep combined with EBSD and TEM reveals the transition: 200°C promotes grain-boundary-mediated deformation with the largest creep displacement (101 nm) and the smallest activation volume (0.64 nm<sup>3</sup>), whereas 300°C increases dislocation density and produces dislocation pile-ups/networks that pin grain boundaries, reducing creep displacement to 42 nm, raising the stress exponent to 3.76, and the activation volume recovers to 1.49 nm<sup>3</sup>. Viscoelasticity is quantified with a generalized Kelvin model and retardation spectrum analysis, which shows suppressed relaxation activity after 300°C treatment. Thermal tests on arrays with varying pitch indicate that 70 µm spacing yields the most pronounced monitored-surface temperature rise (46.5°C) under identical heating, implying enhanced effective heat transport through the micropillar network. These results establish a microstructure-mechanism-property framework to guide the design of Cu micropillar arrays that balance manufacturability, creep reliability, and thermal performance for microscale liquid-cooling. Creep ; Viscoelasticity ; Nanoindentation ; Dislocation ; Deformation (meteorology) ; Stress relaxation ; Copper ; Microscale chemistry ; Displacement (psychology) Microstructure and mechanical properties ; Advanced Materials and Mechanics ; Metallic Glasses and Amorphous Alloys
Authors: Shimaa R. Abdel-Kader | Ahmed M. El-Awad | M. A. Abdel Rahim
Source: Scientific Reports (article, 2026-01-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Influence of calcination temperature on the properties and photocatalytic efficiencies of BiFe0.9Cu0.1O3 nanoparticles BiFe₀.₉Cu₀.₁O₃ nanoparticles were synthesized via a simple solution combustion method, and the effect of calcination temperature (500–800 °C) on their properties and photocatalytic performance was systematically investigated. The nanoparticles were characterized using XRD, FTIR, FE-SEM, BET surface area analysis, XPS, UV-Vis diffuse reflectance, photoluminescence, and VSM. XRD analysis confirmed a primary rhombohedral BiFeO₃ phase alongside a secondary orthorhombic Bi₂Fe₄O₉ phase. The results revealed a complex interplay between calcination temperature and material properties: the crystallite size increased with temperature up to 700 °C, then decreased slightly. At the same time, the specific surface area was maximized at 500 °C. The optical band gap reached a minimum of 3.30 eV at 500 °C, then widened at higher temperatures. VSM measurements revealed ferromagnetic behavior at room temperature, with the saturation magnetization peaking at 600 °C due to the suppression of the spin spiral structure and the presence of oxygen vacancies. The photocatalytic activity for methylene blue (MB) degradation under visible light was maximized at 500 °C, achieving 72.75% degradation efficiency after 160 min. This optimal performance is attributed to the synergistic combination of the highest specific surface area, a favorable band gap, and a high concentration of defect sites that suppress charge carrier recombination. The optimal sample demonstrated good stability and reusability over five cycles. Scavenger tests indicated that the hydroxyl radicals (HO•) were the primary reactive species. The results confirm that solution combustion is an effective route for producing Cu-doped BFO nanoparticles, with the calcination temperature being a critical parameter for optimizing their photocatalytic performance. Calcination ; Photocatalysis ; Nanoparticle ; Specific surface area ; Crystallite ; BET theory ; Degradation (telecommunications) ; Band gap ; Orthorhombic crystal system Multiferroics and related materials ; Magnetic Properties and Synthesis of Ferrites ; Advanced Photocatalysis Techniques
Authors: V. I. Bolobov | G. G. Popov | G. A. Tigranyan
Source: International Journal of Engineering (article, 2026-01-01)
Field: Materials Science — Metals and Alloys

Some Regularities of Electrolytic Hydrogenation of Pipeline Steels This study investigated hydrogen-induced damage in Armco iron and pipeline steels (08ps (UNS G10080 equivalent), 17GS (ASTM A441), St3 (A283 Grade C), 30KhGSA (UNS G41300)) with varying carbon contents through microscopic analysis and microhardness (HV) measurements of cross-sections after electrolytic hydrogen charging and 30-day aging. Hydrogen charging caused surface blisters in all materials, with quantity increasing at higher carbon contents. Steels 08ps, St3, and 30KhGSA exhibited subsurface microcracks at depths up to 0.2 mm, while steel 17GS—characterized by a banded ferrite-pearlite structure—showed discontinuities as widened pearlitic regions containing pores presumably filled with compressed molecular hydrogen. In Armco iron, surface blisters appeared with minimal subsurface cracking, attributed to a work-hardened layer in initial samples that created microstructural distortions serving as hydrogen traps. All steels demonstrated increased subsurface microhardness (HV) at depths up to 0.7 mm after hydrogen charging, with hardness differences (∆HV) between charged and initial samples correlating positively with carbon content. The mismatch between hydrogen-induced cracking (HIC) depths and hardness increase depths in steels 08ps, St3, and 30KhGSA suggests cracks form only when hydrogen pressure in traps exceeds threshold values not reached in deeper layers. Steel 17GS showed a shallower hardened layer (~0.1 µm versus ~1.3 µm in other steels), indicating that banded ferrite-pearlite microstructures trap hydrogen more effectively than structures with uniform grain distribution. The study concludes that carbon content is a critical factor determining steel's molecular hydrogen saturation and susceptibility to hydrogen-induced cracking. Blisters ; Hydrogen ; Indentation hardness ; Carbon fibers ; Microstructure ; Electrolyte ; Carbon steel ; Grain boundary Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Material Properties and Failure Mechanisms
Authors: M. F. Bambo | T. Mokhena | Joe S. Modise
Source: Frontiers in Sensors (article, 2026-04-07)
Field: Materials Science — Materials Chemistry

MXene-cellulose composite for healthcare applications: synthesis, properties and future outlook There is a growing interest in developing renewable materials to support a sustainable future. Cellulose, an abundant natural polymer, offers desirable characteristics such as tuneable functionality, excellent mechanical properties, and ease of processing into various forms. When combined with two-dimensional (2D) nanomaterials, cellulose can form advanced hybrid composites suitable for diverse applications, including health monitoring and wound dressing. This review provides an overview of recent progress in composites composed of cellulose and MXene, a novel 2D nanomaterial known for its outstanding electrical conductivity, mechanical strength, and large surface area. It discusses their applications in healthcare, with particular emphasis on wound dressing and movement monitoring. Furthermore, the review addresses key challenges and explores future prospects for MXene-cellulose composites in these areas from a healthcare perspective. Renewable energy ; Health care ; Key (lock) ; Composite number ; Healthcare system ; Natural (archaeology) MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Carlos A. Cuao Moreu | Reza Jafari | Shamim Roshan
Source: Materials (article, 2026-03-03)
Field: Materials Science — Surfaces, Coatings and Films

Plasma-Driven Surface Functionalization: Enhancing the Corrosion Resistance of Aluminum via Atmospheric-Pressure Treatment Aluminum and its alloys are employed in different industries due to their versatile properties (low density, resistance to corrosion, thermal conductivity). However, the corrosion properties of these alloys can be enhanced through protection methods. In this paper, the effect of surface treatment through atmospheric pressure plasma on the corrosion properties of a 6061 aluminum alloy was evaluated. The corrosion resistance was evaluated using electrochemical impedance spectroscopy. The jet-substrate distance and number of passes were selected as the plasma process parameters. The plasma treatment allowed the formation of a passive layer that exhibits higher corrosion resistance than the untreated substrate, corresponding to an increase of nearly three orders of magnitude in polarization resistance. Further, the passive layer's morphological characteristics and chemical composition were analyzed through scanning electron microscopy with energy dispersive spectroscopy, optical profilometry, and X-ray photoelectron spectroscopy, where an increase of around 40% in oxygen content supports the presence of an oxygen-rich layer on the surface. Corrosion ; Aluminium ; Polarization (electrochemistry) ; Alloy ; Scanning electron microscope ; Layer (electronics) ; X-ray photoelectron spectroscopy ; Plasma Surface Modification and Superhydrophobicity ; Magnesium Alloys: Properties and Applications ; Laser Material Processing Techniques
Authors: Trong Danh Nguyen | Jun Seop Lee
Source: Polymers (article, 2026-03-18)
Field: Materials Science — Polymers and Plastics

Synergistic Effects of Combined Dynamic Covalent Bonds and Noncovalent Interactions in Highly Advanced Switchable Adhesive Polymers Polymer adhesive materials have been utilized across a wide range of applications, including adhesion to wood, metals, and biomaterial substrates. To meet increasing performance demands, the development of high-performance adhesive materials continues to be actively pursued by introducing advanced functions and capabilities into polymer networks. By incorporating dynamic covalent bonds into the polymer network, these materials gain self-healing and reprocessing abilities. While these materials exhibit high mechanical robustness and stability under service conditions, the bonding/rebonding reactions of dynamic covalent bonds allow the polymers to detach from target surfaces when needed. Additionally, noncovalent interactions within the network and between the polymer and the target surface significantly contribute to overall adhesive strength. Although dynamic covalent bonds and noncovalent interactions operate through different mechanisms, both contribute significantly to adhesive performance. This review manuscript presents studies on polymer networks containing dynamic covalent bonds and non-covalent interactions. Based on these studies, the respective contributions of each type of bond to the superior adhesive strength of the materials are discussed, and potential target substrates for adhesion, including wood, metal, and biomaterials, are proposed. Covalent bond ; Adhesive ; Polymer ; Non-covalent interactions ; Network covalent bonding ; Adhesion ; Biomaterial Polymer composites and self-healing ; Adhesion, Friction, and Surface Interactions ; Polymer Surface Interaction Studies
Authors: Fateme Ghahramani | Yagoub Mansoori | Yuksel Akinay | Tayfun Çetin
Source: Scientific Reports (article, 2026-02-26)
Field: Chemistry — Organic Chemistry

SBA-15-supported copper(II)–2-hydrazinopyridine complex as an efficient reusable catalyst for the selective monoarylation of ammonia A novel Cu(II)-based heterogeneous catalyst, SBA-15@bis(Py-2-NHNH2)-Cu(II), was prepared via sequential functionalization of SBA-15 with APTES, cyanuric acid, and 2-hydrazinopyridine, followed by Cu(OAc)2 complexation. The catalyst was thoroughly characterized by FT-IR, solid-state13C NMR, TGA, BET, XPS, and EDAX, confirming successful ligand grafting, Cu(II) coordination, and structural integrity. Under optimized conditions in DMSO, the catalyst efficiently promoted ammonia monoarylation with a wide range of aryl halides. It exhibited negligible activity loss and minimal copper leaching (< 0.2%) in the first run and maintained its performance over five consecutive cycles. Hot filtration experiments further confirmed its heterogeneous nature and sustained stability. Post-catalytic characterization by FT-IR and EDAX verified that the catalyst retained its structure and active metal centers. Overall, these results demonstrate that SBA-15@bis(Py-2-NHNH2)-Cu(II) is a robust, recyclable, and sustainable catalyst, providing an effective alternative to precious metals for C-N bond formation. Catalysis ; Leaching (pedology) ; Ammonia ; Filtration (mathematics) ; Copper ; Heterogeneous catalysis ; Aryl Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Ammonia Synthesis and Nitrogen Reduction