jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dina Shaltykova | Eldar Kopishev | Гайни Сейтенова | Ibragim Suleimenov
Source: Polymers (article, 2026-03-04)
Field: Chemistry — Physical and Theoretical Chemistry

On the Accuracy of Describing Polyelectrolyte Systems Based on Cross-Linked Networks in Terms of Linear Differential Equations Theoretical models of polyelectrolyte systems with cross-linked polymer networks are often simplified to linear differential equations by means of the linearized Poisson-Boltzmann approximation, whose validity is traditionally limited to cases where the electrostatic potentials are small. However, the limits of applicability of the linear theory remain debatable in many cases. Moreover, the Poisson-Boltzmann equation is, in principle, not applicable to the description of non-equilibrium systems, particularly those through which an electric current flows. In the present work, a direct comparison is carried out between the exact solution and the approximate solution (i.e., the solution obtained within the framework of the linearization procedure) of the equations describing the contact region between a cross-linked polyelectrolyte network and a low-molecular-mass salt solution. This makes it possible to determine the conditions under which the linear model is applicable, including for the analysis of promising systems in the field of organic electronics. The conclusions obtained in this work are based on basic electrostatics equations and transport equations of low-molecular-mass ions. The proposed approach also makes it possible to obtain a generalized linear differential equation that is not subject to a Boltzmann distribution approximation and is valid for polyelectrolyte systems rather far from thermodynamic equilibrium and even carrying steady electric currents. Linearization ; Polyelectrolyte ; Differential equation ; Work (physics) ; Nonlinear system ; Linear system ; Linear differential equation ; Electrostatics ; Linear approximation Electrostatics and Colloid Interactions ; Polymer Surface Interaction Studies ; Advanced Battery Materials and Technologies
Authors: Junjie Zhang | Sen Feng | Jiayi Liu | Chengdong Xia | Ting’an Zhang
Source: Arabian Journal of Chemistry (article, 2026-01-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Insight into an electrodeposition process of bimetal co-substituted α-Ni(OH) <sub>2</sub> preparation The energy crisis and environmental challenges have accelerated the development of new energy sources and energy storage devices, highlighting the importance of research on Ni(OH) 2 , a widely used active material in energy storage systems. At present, research on Ni(OH) 2 mainly focuses on the preparation of α-Ni(OH) 2 and improvements in its structural stability. To obtain α-Ni(OH) 2 with enhanced durability, this work attempts to directly prepare Al–Mn co-substituted α-Ni(OH) 2 through an one-step electrodeposition method. The results indicate that Mn 2+ may influence the local pH at the cathode−catholyte interface via the formation of coordination complexes with OH – , thereby affecting the co-deposition of Al 3+ . Samples exhibiting a Mn fraction similar to the initial electrolyte and an Al fraction about 2.5−time as that in the initial electrolyte ratio can be produced using MnCl 2 –AlCl 3 –NiCl 2 solutions as both anolyte and catholyte. Additionally, samples with a Mn ratio of about one-tenth of the original electrolyte and an Al ratio comparable to the initial value can be achieved by alternately using MnCl 2 –AlCl 3 –NiCl 2 and AlCl 3 –NiCl 2 solutions as the anolyte and catholyte. The phase characteristics of the electrodeposited Al−Mn co-substituted α-Ni(OH) 2 remained after 30 days of immersion in 6 M KOH, and their alkaline stability surpassed that of samples prepared by chemical precipitation. Electrolyte ; Bimetal ; Energy storage ; Fraction (chemistry) ; Phase (matter) ; Electrode ; Energy transformation ; Process (computing) Supercapacitor Materials and Fabrication ; Electrodeposition and Electroless Coatings ; Advancements in Battery Materials
Authors: N Jesuraj | Chidanandamurthy Thippeswamy Swamy | Baabu Balasubramanian | Yuganti Bai | Raghavender Medishetty | Kousik Ghosh | Chitra Subramani | Ajay Kumar Meena | Vinodkumar Thallada
Source: Frontiers in Catalysis (article, 2026-04-01)
Field: Materials Science — Materials Chemistry

Eco-friendly synthesis of crystalline and amorphous copper-based nanomaterials using Moringa oleifera leaf, seed, and stem bark: a sustainable approach for biological and environmental applications Introduction Green synthesis of nanomaterials using plant extracts has gained significant interest. This method replaces toxic reducing and capping agents with natural sources such as plant extracts, microorganisms, algae, fungi, or biomolecules. In this study, copper-based nanomaterials were synthesized using aqueous extracts from various parts of Moringa oleifera , including leaves, seeds, and stem bark. Methods The synthesized copper oxide materials were characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The prepared materials were then tested for their antimicrobial, antioxidant, and Eriochrome Black-T (EBT) degradation activities. Results and Discussion Structural characterization via XRD revealed the successful formation of a mixed phase of crystalline cuprous oxide and copper (Cu2O/Cu) along with amorphous copper oxide materials. FT-IR analysis confirms that compounds such as polyphenols, alkaloids, flavonoids, terpenoids, and reducing sugars significantly contribute to the synthesis of these copper oxide nanomaterials, supporting their formation. SEM and TEM analysis confirmed the formation of nanomaterials. Additionally, the study measured the concentrations of total phenols, flavonoids, and tannins in various parts of Moringa oleifera to better understand their influence on copper oxide synthesis. Notably, an amorphous copper oxide material derived from Moringa oleifera leaf extract exhibited higher antimicrobial and antioxidant activities and achieved 40% EBT degradation, while the crystalline material showed lower activity. The study discusses these results in detail, correlating the activity with the characterization studies. Nanomaterials ; Copper ; Amorphous solid ; Oxide ; Transmission electron microscopy ; Copper oxide ; Scanning electron microscope ; Infrared spectroscopy Nanoparticles: synthesis and applications ; Copper-based nanomaterials and applications ; Moringa oleifera research and applications
Authors: Davide Arena | José A. Pomposo
Source: Chemical Communications (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Bridging the hydrophobic gap: visible-light-driven photocatalysis of organic reactions in water with soft-matter nanoreactors Visible-light-driven photocatalysis of organic reactions in water represents a cornerstone of green chemistry, yet its application is often hampered by the poor solubility and stability of organic substrates and catalysts in aqueous media. In this review article we highlight recent advances in overcoming these challenges using state-of-the-art self-assembling soft-matter platforms-including micelles, supramolecular nanocapsules, and single-chain polymer nanoparticles (SCNPs). When careful designed, these constructs create confined, hydrophobic environments that enhance catalyst stability, substrate solubilization, and reaction efficiency under mild conditions. We show key applications such as amide synthesis and C-X bond activation by photocatalytic micellar systems, reductive cleavages by supramolecular capsules stabilizing photocatalysts, and diverse visible-light-driven photocatalytic transformations by SCNPs serving as tunable enzyme-mimetic nanoreactors. Collectively, these selected examples demonstrate the immense promise of soft-matter nanoreactors for shaping the future of aqueous visible-light-driven photocatalysis. Nanoreactor ; Photocatalysis ; Catalysis ; Organic reaction ; Supramolecular chemistry ; Aqueous solution ; Organic synthesis ; Polymer Radical Photochemical Reactions ; Advanced Photocatalysis Techniques ; Photochromic and Fluorescence Chemistry
Authors: Ahmed Aboualy
Source: Zenodo (CERN European Organization for Nuclear Research) (preprint, 2026-03-15)
Field: Chemistry — Inorganic Chemistry

Row-Dependent V-Shaped Trends in Homonuclear Diatomic Bond Lengths from Alkali to Noble Gas Dimers We present a statistically rigorous examination of experimental equilibrium bond lengths for homonuclear diatomic molecules across the periodic table, using data from the NIST CCCBDB and supplementary spectroscopic sources. For Row 2 (Li₂ through F₂), the bond lengths form a V-shaped pattern: decreasing from the alkali metal to a minimum at nitrogen (1.098 Å), then increasing toward fluorine. A permutation test confirms this pattern is highly unlikely to arise by chance (p = 0.012). Bootstrap resampling places the minimum between Z = 6.6 and 10.4 (95% CI), consistent with nitrogen. Leave-one-out analysis shows the V-shape persists after removal of any single data point (all p < 0.05), including removal of nitrogen itself (p = 0.0436), confirming the pattern is not an artifact of nitrogen's anomalous triple bond. The deviation of beryllium from a smooth trend is not statistically significant (95% CI for residual includes zero). For Row 3 (Na₂, P₂, S₂, Cl₂), the available data are qualitatively consistent with a V-shape, but the small sample (N = 4) precludes statistical confirmation (permutation p = 0.167). Rows 4–6 contain only fragments; they neither confirm nor falsify the pattern. Noble gas dimers are categorically distinct (van der Waals bonds) and mark the end of each covalent series. A formal model competition (constant, linear, quadratic, piecewise V-shape) evaluated by Akaike Information Criterion confirms that the piecewise V-shape model is preferred in both Row 2 (AIC = −3.83, ΔAIC = +2.05 over quadratic) and Row 3 (AIC = 1.20, ΔAIC = +10.76 over linear). A non-circular V-shape index yields V = 2.41 for Row 2 and V = 1.73 for Row 3, quantifying the curvature strength independently of the hypothesis test. A joint recurrence probability analysis yields P_combined ≈ 0.0014, indicating that the cross-row recurrence of this structure is unlikely to arise by chance under approximate row independence. The observed hierarchy is compatible with the descriptive language of the Dynamic Equilibrium Principle, but no universal constants are claimed. The work provides a reproducible, data-driven description of periodic trends in diatomic bonding. Homonuclear molecule ; Noble gas ; Bond length ; Diatomic molecule ; Covalent bond ; Bond order ; Dimer ; Row Inorganic Fluorides and Related Compounds ; Advanced Chemical Physics Studies ; History and advancements in chemistry
Authors: Chaithanya Purushottam Bhat | Jyoti Dagar | Ashwin K. Godbole | Debashis Bandyopadhyay
Source: Materials Advances (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Strain-tunable mechanical, electronic and optical properties of La <sub>2</sub> AlGaO <sub>6</sub> hybrid perovskites: a first-principles investigation We present the mechanical, electronic and optical properties of LAGO perovskite under an applied strain. The results are promising for solar cells and piezoelectric devices. Flexibility (engineering) ; Electronic systems ; Electronic structure ; Electronics ; Elasticity (physics) Heusler alloys: electronic and magnetic properties ; Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides
Authors: Qinhai Xu | K. Li | Yang Liu | Delong Kong | Peng Wang
Source: Arabian Journal of Chemistry (article, 2026-03-26)
Field: Materials Science — Materials Chemistry

Catalytic effect of cytochrome c on H <sub>2</sub> O <sub>2</sub> oxidation of a <i>p</i> -hydroxyphenyl-substituted BODIPY derivative As a peroxidase, cytochrome c (Cyt-c), could catalyze the oxidation of a p -hydroxystyryl-substituted BODIPY derivative (BOH) induced by H 2 O 2 through the oxidation of the C=C bond in the p -hydroxystyryl functional group. The stable structure of BOH was calculated that the BODIPY basic structure with a p -hydroxystyryl group which led to the fluorescence emission of BOH was perpendicular to the benzene ring containing a carboxyl group. The compounds containing ferriporphyrin have the catalytic effect on the reaction of BOH + H 2 O 2 . However, there is no catalytic effect on the reaction of BOH + H 2 O 2 of the porphyrin ring without Fe, Fe 2+ and Fe 3+ . It shows that the coordination between Fe and N (Fe−N coordination) plays a central role in the peroxidase-like catalysis of the oxidation of BOH by H 2 O 2 . Interestingly, hemoglobin (Hb) and myoglobin (Mb) also act as catalysts for the oxidation of BOH by H 2 O 2 . However, the catalytic rates of hemoglobin (Hb) or myoglobin (Mb) on H 2 O 2 oxidation of BOH are lower compared to those of Cyt-c. This difference in reactivity might be attributed to the use of Cyt-c from horse heart in its reduced form with the five-coordinate structure, and the significant steric hindrance effect resulting from variations in the distribution positions of −CH 2 −CH 2 −COOH groups and the iron porphyrin rings, as revealed by crystal structure analysis. This study might have practical significance for the p -hydroxystyryl-substituted BODIPY derivative in the application of catalytic oxidation and fluorescence sensing. Porphyrin ; Catalysis ; Reactivity (psychology) ; Myoglobin ; Steric effects ; BODIPY ; Catalytic oxidation ; Ring (chemistry) ; Derivative (finance) Advanced Nanomaterials in Catalysis ; Porphyrin and Phthalocyanine Chemistry ; Enzyme-mediated dye degradation
Authors: Yanan Ge | YanLong Shi | Shengpeng Chen | Qiuhua Li | Guofeng Shi | Zhaozhe Liu
Source: Arabian Journal of Chemistry (article, 2026-02-10)
Field: Materials Science — Biomaterials

Electrochemical detection and delivery of DOX using multifunctional nanoplatform: Inhibitory effects on breast cancer cell proliferation and migration Breast cancer (BC) remains one of the leading causes of cancer-related mortality among women worldwide. Although doxorubicin (DOX) is widely used in clinical treatment, its therapeutic potential is restricted by systemic toxicity and drug resistance. To address these challenges, we developed a multifunctional hybrid nanosystem, CMCS-1-TESBA@CP1@DOX, which integrates carboxymethyl chitosan (CMCS) for biocompatibility, TESBA 4-(triethoxysilyl)butanoic acid-modified silane units for structural reinforcement, and a CP1 coordination polymer for efficient DOX encapsulation. This nanoplatform demonstrated high drug-loading capacity, pH-responsive release, and intrinsic electrochemical activity, enabling both targeted DOX delivery and real-time detection. In vitro , CMCS-1-TESBA@CP1@DOX significantly enhanced anticancer efficacy, achieving stronger inhibition of cell proliferation and migration compared with free DOX. These findings highlight CMCS-1-TESBA@CP1@DOX as a promising theranostic platform for the integrated treatment and monitoring of BC. Doxorubicin ; Breast cancer ; Cell growth ; Drug ; Inhibitory postsynaptic potential ; Drug delivery ; Toxicity ; Cancer cell ; Cell migration Nanoparticle-Based Drug Delivery ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Dr. V DURGA PRAVEENA
Source: International Journal of Innovative Research in Technology (article, 2026-01-12)
Field: Materials Science — Materials Chemistry

Metal and Graphene-Based Nanohybrids for Electrochemical Detection and Remediation of Environmental Pesticides: A Critical Review Explore the article titled Metal and Graphene-Based Nanohybrids for Electrochemical Detection and Remediation of Environmental Pesticides: A Critical Review from IJIRT Volume 12, Issue 8. This study evaluates the effectiveness of teaching programs on waste management knowledge among women. Environmental remediation ; Electrochemistry ; Metal ; Heavy metals ; Groundwater remediation Nanoparticles: synthesis and applications ; Chemical Safety and Risk Management ; Chemistry and Chemical Engineering
Authors: Ruicheng Xu
Source: Academic Journal of Science and Technology (article, 2026-03-30)
Field: Materials Science — Materials Chemistry

Flexible Thermoelectric Materials for Wearable Energy Harvesting Engineering In recent years, flexible thermoelectric (TE) materials have shown broad application prospects in the field of wearable electronics due to their unique energy conversion properties and mechanical flexibility. This article reviews the latest research progress of carbon-based, inorganic, and organic flexible TE materials, focusing on material design, performance optimization, and their applications in wearable devices. Studies have shown that through doping, compounding, and structural regulation, the Seebeck coefficient and power factor of flexible TE materials can be significantly improved, such as polyamide-doped n-type single-walled carbon nanotubes and Bi₂Te₃/PEDOT nanowire composites. The devices that is self-powered developed based on these materials have demonstrated excellent performance in the fields of human body thermal energy harvesting, temperature sensing, and health monitoring, such as high output power (18.5μW), fast response (0.6 seconds), and mechanical stability (stable performance after 1200 bending cycles). In the future, the development of flexible TE materials needs to further address the balance between conversion efficiency and wearing comfort, and promote their practical application through multidisciplinary research. Energy harvesting ; Thermoelectric effect ; Wearable technology ; Thermoelectric materials ; Wearable computer ; Electronics ; Mechanical energy ; Energy transformation ; Carbon nanotube ; Seebeck coefficient Advanced Thermoelectric Materials and Devices ; Advanced Sensor and Energy Harvesting Materials ; Nanomaterials and Printing Technologies
Authors: Shi‐Liang Shi | Junbao Ma | Binyang Jiang | Pei‐Pei Xie | Guangming Wang | Kaka Zhang | Xin Hong
Source: Research Square (preprint, 2026-02-09)
Field: Chemistry — Organic Chemistry

Nickel-Catalyzed C–H (Poly)addition of Alkenes and Alkynes with Polyfluoroarenes Enabled by an Unsymmetric N-Heterocyclic Carbene Carbene ; Steric effects ; Reactivity (psychology) ; Catalysis ; Regioselectivity ; Polymer ; Polymerization Catalytic C–H Functionalization Methods ; Fluorine in Organic Chemistry ; Click Chemistry and Applications
Authors: Asghar Hussain | Muhammad Aamir Shahzad | Muhammad Sagir | Muhammad Faisal Amin | Waqar Azeem | Muhammad Bilal Tahir
Source: Scientific Reports (article, 2026-03-03)
Field: Materials Science — Materials Chemistry

Computational study of novel scandium and lithium perovskites based materials for sustainable energy devices The current first-principles density functional theory (DFT) study explores how anionic affects substitution structural, electronic, thermodynamic, mechanical, and optical features of lead-free halide-based double perovskite K2ScLiX6 (X = F, Cl). Both materials are crystallized in a stable cubic structure that has lattice constants of 8.29 Å (X = F) (and 10.13 Å (X = Cl), both confirmed by tolerance factors of 0.97 and 0.93 and negative formation energies. Direct band gaps of 6.34 eV and 3.78 eV are reported as calculated by the electronic structure of K2ScLiF6 and K2ScLiCl6, respectively. Mechanically, fluoride material is stiffer and ductile (B = 41.41 GPa, E = 57.77 GPa, B/G = 1.82), while the chloride is softer and brittle (B = 21.28 GPa, E = 33.32 GPa, B/G = 1.58). Thermally, K2ScLiF6 displays superior stability ($${\theta}_{D}$$=389 K, Tm = 913 K), whereas K2ScLiCl6’s lower Debye temperature (θD = 270 K) suggests low thermal conductivity. The K2ScLiX6 (X = F, Cl) compounds are ideal for devices requiring high power and high voltage capabilities due to their ability to withstand higher energy levels without breaking down. The diverse optical responses, including high UV absorption and a strong plasmon peak at 16.40 eV for the chloride, designate K2ScLiF6 for deep-UV applications and K2ScLiCl6 for UV shielding and thermoelectric. Scandium ; Density functional theory ; Thermal stability ; Debye model ; Band gap ; Electromagnetic shielding ; Phonon ; Perovskite (structure) ; Lithium fluoride ; Electronic structure Thermal Expansion and Ionic Conductivity ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials
Authors: Meng‐Yao Fu | Yi Xu | Yi‐Feng Zhao | Feng Mz | Ya‐Fei Jiang | Huai‐Yu Peng | Bo‐Wen Wang | Yuyi Wang | Zhao Guan | Zhenzhong Yang | Bin‐Bin Chen | Ni Zhong | Chun‐Gang Duan | Ping‐Hua Xiang
Source: Small Methods (article, 2026-01-18)
Field: Materials Science — Polymers and Plastics

Control of Proton Propagation and Phase Transition in Hydrogenated VO <sub>2</sub> Proton (H<sup>+</sup>) doping effectively modulates the metal-insulator phase transitions of vanadium dioxide (VO<sub>2</sub>) via its reversible incorporation into interstitial sites, providing exotic physical functionalities and emerging applications. Although selective area proton doping is crucial for neuromorphic electronics, the spatial proton propagation and the related phase transitions remain unclear. Herein, we demonstrate the control of proton propagation and the phase transitions of hydrogenated VO<sub>2</sub> films by engineering the size and spacing of platinum (Pt) catalysts. Raman spectroscopy reveals that protons propagate for ∼4 µm, with an accompanying phase transition, in VO<sub>2</sub> films modified with micro-sized Pt catalysts. Together with Kelvin probe force microscopy (KPFM) data, these results demonstrate that hydrogen diffusion induces three distinct phases in the H<sub>x</sub>VO<sub>2</sub> film around the Pt catalyst. The electronic phase transitions can be well manipulated by controlling proton propagation. The Pt nanoparticle catalysts with nanometer spacing significantly enhance hydrogen propagation and accelerate the rich phase transitions of H<sub>x</sub>VO<sub>2</sub> films at a low hydrogenation temperature (100°C). The proton-doping-induced phase transformation is further confirmed by theoretical calculations of the geometric and electronic structures. The insights into spatial proton propagation provide critical guidance for controlling the electronic phase transitions and optimizing the energy-efficient VO<sub>2</sub>-based ionic and electronic applications. Proton ; Phase transition ; Ionic bonding ; Raman spectroscopy ; Phase (matter) ; Doping ; Hydrogen ; Proton transport Transition Metal Oxide Nanomaterials ; Advanced Memory and Neural Computing ; Photocathodes and Microchannel Plates