jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tanner Smith | Zhendian Zhang | Tanya Balandin | Paramasivam Mahalingam | Andrew H. Comstock | Anna M. Österholm | Michael K. Bowman | Molly M. Lockart | Guoxiang Hu | Jason D. Azoulay
Source: Small (article, 2026-02-10)
Field: Chemistry — Organic Chemistry

Modular Donor‐Acceptor Diradicaloids Based on an Electron Deficient <i>N</i> ‐Heteroacene Acceptor Conjugated organic molecules with open-shell diradical character (y) possess two weakly paired electron spins interacting across their constituent π-systems. These materials provide fundamental insight into the nature of electron pairing, enabling the utilization of the spin degree of freedom within emerging technologies. However, materials systems that synergistically offer high modularity, tunable y, high chemical stability, and interrelated (opto)electronic functionalities remain limited. Here, we report the facile synthesis of donor-acceptor-donor diradicaloids comprised of a central electron-deficient 6,7,8,9-tetrachloro-[1,2,5]thiadiazolo[3,4-b]phenazine acceptor flanked by electron-rich thiophene-based donors. Nuclear magnetic resonance and electron paramagnetic resonance spectroscopies, and theoretical investigations that account for the multiconfigurational nature of these species, connect a narrowing of the singlet-triplet splitting (∆E<sub>ST</sub>), extension of π-conjugation, and electronic correlations with the evolution of diradical character. These data demonstrate that the differences in structural, electronic, spin, magnetic, physicochemical, and transport properties of the materials can be modulated, while the inherent multireference nature of the electronic structure can be predicted using optimally tuned long-range corrected Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory. These insights enable facile access to a broader range of open-shell materials and facilitate the manipulation of important properties such as electronic structure, topology, exchange, and interrelated optoelectronic and transport functionalities. Diradical ; Electron paramagnetic resonance ; Spins ; Molecule ; Conjugated system ; Electronic structure ; Spin (aerodynamics) ; Density functional theory ; Acceptor Synthesis and Properties of Aromatic Compounds ; Magnetism in coordination complexes ; Organic and Molecular Conductors Research
Authors: Jing Sun | Yanhui Jia | Lijun Liu | Yanling Li
Source: Journal of Analytical Science & Technology (article, 2026-01-05)
Field: Chemistry — Inorganic Chemistry

Synthesis of some antituberculosis 2-substituted benzimidazoles mediated by amino-functionalized MIL-88B(Fe) incorporated with Ag2WO4 photocatalyst Abstract Benzimidazoles are a class of heterocyclic compounds traditionally known for their antiparasitic and antitubercular properties. Herein, an amine-functionalized NH 2 -MIL-88B(Fe)/Ag 2 WO 4 (abbreviated as MIL/Ag 2 WO 4 ) photocatalyst applied as an effective mediator in the one pot preparation of some selected heterocyclic 2-substituted benzimidazole derivatives under illuminating a commercial HP-Hg, 200W. Comprehensive characterizations including FT-IR, EIS, PXRD, FE-SEM, EDS, TGA, and UV-DRS are used to elucidate structural and functional properties of the photocatalyst. Electrochemical impedance spectroscopy (EIS) studies confirmed that the prepared heterojunction provides a higher charge-mobility and acceptable photocatalytic activity. The Mott-Schottky (M-S) plots suggested that the MIL counterpart is an n-type semiconductor, while Ag 2 WO 4 would be a p-type semiconductor, therefore, MIL/Ag 2 WO 4 would be a Z-scheme p-n heterojunction photocatalyst, enhancing the redox ability, increased charge mobility, and allowing formation of photocatalytic-active species. The key advantage of MIL/Ag 2 WO 4 photocatalyst is its remarkable stability, demonstrated by its consistent performance over seven cycles with little loss of catalytic utility. High reusability of MIL/Ag 2 WO 4 reduces waste and costs, while its mild operational conditions minimize using toxic chemicals, contributing to environmental benign synthesis conditions. Photocatalysis ; Reusability ; Catalysis ; Benzimidazole ; Dielectric spectroscopy ; Electrochemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Multicomponent Synthesis of Heterocycles
Authors: Yawei Liu | Gen Li | Roy Lavendomme | En‐Qing Gao | Dawei Zhang
Source: Nanomaterials (article, 2026-01-19)
Field: Chemistry — Organic Chemistry

BINOL-Based Zirconium Metal–Organic Cages: Self-Assembly, Guest Complexation, Aggregation-Induced Emission, and Circularly Polarized Luminescence The development of nanoscale chiral materials with enhanced optical properties holds significant promise for advancing technologies in light-emitting devices and enantioselective sensing. Here, we report the self-assembly of chiral metal-organic cages from an axially chiral, AIE-active binaphthyl dicarboxylate ligand. This supramolecular architecture functions as a multifunctional platform, demonstrating a high affinity for anionic guests through synergistic electrostatic and hydrogen-bonding interactions. The rigid cage framework not only enhances the ligand's intrinsic aggregation-induced emission (AIE) but also serves as a highly effective chiral amplifier. Notably, MOCs significantly boost the circularly polarized luminescence (CPL), achieving a luminescence dissymmetry factor (|g<sub>lum</sub>|) of 1.2 × 10<sup>-3</sup>. This value represents an approximately five-fold enhancement over that of the unassembled ligand. The photophysical properties of this chiral supramolecular system provide a strategic blueprint for designing next-generation optical nanomaterials. Luminescence ; Supramolecular chemistry ; Enantioselective synthesis ; Supramolecular chirality ; Zirconium ; Chirality (physics) ; Circular polarization Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds
Authors: Arunkumar Patil | N. Pawar | Pundalik Mali | Madhukar Tayade | Kundan Borse | Vikas Patil
Source: International Journal For Multidisciplinary Research (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

A Review of Curing Agents for Metal Coatings and Their Role in Corrosion Resistance and Environmental Durability A comprehensive evaluation of key performance indicators such as chemical resistance, environmental durability, and adhesion strength was conducted using electrochemical impedance spectroscopy and accelerated aging experiments. This review suggests that the proposed curing agent significantly improves the protective capabilities of metal coatings, resulting in enhanced resistance to corrosion and wear. This innovation presents promising opportunities for the industrial and automotive sectors, potentially leading to prolonged service life and reduced maintenance costs. Ongoing research will further explore the scalability of the curing agent and its environmental impact in industrial applications. Corrosion ; Durability ; Curing (chemistry) ; Service life ; Dielectric spectroscopy ; Automotive industry Corrosion Behavior and Inhibition ; Photopolymerization techniques and applications ; Conducting polymers and applications
Authors: Jie Jian | Paul B. White | Paul Tinnemans | F Matthias Bickelhaupt | Jordi Poater | Jasmin Mecinović
Source: Chemistry - An Asian Journal (article, 2026-03-01)
Field: Chemistry — Physical and Theoretical Chemistry

Probing Attractive OH−π Interactions and Repulsive n−π Interactions in a Phenol Molecular Balance Molecular balances have emerged as invaluable chemical systems for examinations of noncovalent interactions. Here, we report physical-organic chemistry studies on a 2,6-diarylphenol molecular balance that enables the examination of competing attractive OH-π interactions and repulsive O-π interactions between two different flanking aromatic rings. Integrated structural, NMR spectroscopic, and quantum chemical analyses revealed that the phenolic hydroxyl group preferentially interacts with the electron-rich aromatic ring over the electron-poorer counterpart via through-space OH-π interactions. Quantum chemical analyses based on canonical energy decomposition analysis furthermore showed that the avoidance of the repulsive O-π interactions provides an important contribution to the noncovalent interactions between the phenol and aromatic rings that constitute the molecular balances. The work is important because it demonstrates that subtle differences in the electron density of aromatic rings can be recognized by the phenolic OH group, a useful piece of knowledge for the design of drugs and catalysts. Non-covalent interactions ; Aromaticity ; Quantum chemical ; Phenol ; Ring (chemistry) ; Decomposition ; Density functional theory ; Quantum chemistry Crystallography and molecular interactions ; Advanced Chemical Physics Studies ; Supramolecular Chemistry and Complexes
Authors: Noraiza Suhaimi | Nurul Syahirah Shamsol Anuar | Masahiro Higashi | Yoshito Tanaka | Yu Mizote | Kanako Inoo | Yosuke Kishikawa | Keiji Suzuki | Naoki Sunagawa | Yasuo Ohnishi | Takeaki Tezuka | Hirofumi Hara
Source: Scientific Reports (article, 2026-04-03)
Field: Materials Science — Surfaces, Coatings and Films

Potential of sustainable, ecofriendly sterol derivatives as additives for water and oil repellency An increasing global demand for sustainable packaging and protective materials has led to significant interest in developing effective water-resistant and oil-repellent materials from natural resources. This is because some of the current synthetic water-resistant and oil-repellent materials are made from organofluorine compounds. This study explored the potential of isoprenoid compounds, such as sterols, as biobased replacements for surface coating or packaging applications. The hydrophobicity and oleophobicity of various sterols and related structural compounds coated on silicon wafers and annealed at 60 °C and 140 °C were evaluated. As the annealing temperature increased, the hydrophobicity of sterol groups, such as cholesterol, ergosterol, β-sitosterol, and stigmasterol, increased, with their contact angles ranging from 100.7 ± 0.5° to 105.7 ± 1.1° when annealed at 140 °C. Moreover, cholesterol myristate and stearyl glycyrrhetinate exhibited good hydrophobicity and oleophobicity characteristics when annealed at 60 °C, with water contact angles of 106.4 ± 0.2° and 100.9 ± 0.7° and hexadecane contact angles of 46.1 ± 1.1° and 47.6 ± 5.0°, respectively. Based on the findings of this study, isoprenoids have potential as sustainable alternatives to water and oil repellents, particularly in applications where hydrophobicity is essential. Furthermore, this study offers valuable insights into the significant role of the annealing temperature in enhancing coating properties. Contact angle ; Hexadecane ; Coating ; Sterol ; Terpenoid ; Superhydrophobic coating ; Water repellent ; Wafer Surface Modification and Superhydrophobicity ; Polymer composites and self-healing ; Food Chemistry and Fat Analysis
Authors: Ahmad Fadli | Agung Prabowo | Drastinawati Drastinawati | Bima Wandika Putra | Heni Sugesti | Febriyati Puspasari
Source: Indonesian Journal of Chemistry (article, 2026-03-30)
Field: Materials Science — Biomaterials

Synthesis of Fe&lt;sub&gt;3&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;/Hydroxyapatite Nanocomposites: Structural, Surface, and Magnetic Characterization Magnetite/hydroxyapatite (Fe3O4/HA) nanocomposites are promising materials for biomedical applications, particularly in targeted drug delivery. This study investigates the effects of hydrothermal reaction time and FeCl3 precursor concentration on the structural, morphological, and magnetic properties of Fe3O4/HA composite powders synthesized via a one-pot hydrothermal method. The resulting composites exhibit biphasic structures comprising magnetite (cubic phase) and hydroxyapatite (hexagonal phase) crystallites, with average sizes ranging from 22 to 30 nm. Both increased reaction time and FeCl3 concentration contributed to the growth of crystal size. A notable enhancement in specific surface area was observed, increasing from 48.21 to 67.41 m2/g as FeCl3 concentration decreased from 0.15 to 0.05 M at a fixed reaction time of 15 h. Magnetic characterization revealed that the composites exhibited superparamagnetic behavior, with the highest saturation magnetization (Ms) reaching 17.27 emu/g. These results demonstrate that tuning synthesis parameters can optimize the structural and magnetic properties of Fe3O4/HA nanocomposites, making them strong candidates for use in controlled drug delivery systems. Superparamagnetism ; Magnetite ; Hydrothermal circulation ; Nanocomposite ; Characterization (materials science) ; Hydrothermal synthesis ; Composite number ; Magnetization ; Saturation (graph theory) Nanoparticle-Based Drug Delivery ; Bone Tissue Engineering Materials ; Magnetic Properties and Synthesis of Ferrites
Authors: Abdulwahhab Khedr | Mohamed A. N. Soliman | Alfred Corrigan | Tarsem Sahota | Rachel Armitage | Natalie Allcock | Jeyapriya Thimukonda Jegadeesan | Mahetab H. Amer | R. S. Alazragi | Zeeshan Ahmad | Jacek K. Wychowaniec | Mohamed A. Elsawy
Source: Small (article, 2026-01-29)
Field: Materials Science — Biomaterials

Charge Directed Selective Co‐Assembly of Ionic Complementary Peptide Binary Mixtures Multicomponent peptide nanostructures offer a powerful platform for designing functional materials, yet controlling their co-assembly remains a key challenge. Here, we harness electrostatic molecular recognition to drive the selective co-assembly of five amphiphilic ionic peptide binary mixtures (M<sub>1</sub>-M<sub>5</sub>). Our results revealed that charge distribution governs β-sheet strand alignment (parallel vs. antiparallel), assembly kinetics, and hydrogel viscoelasticity. Mixing stoichiometry and pH significantly influences co-assembly behavior, nanofiber morphology, and network structure (self-sorted vs. hetero-aggregated). At pH 7, equimolar mixtures undergo nucleation-driven co-assembly into hetero-aggregates, immediately forming well-defined nanofibers, while non-equimolar ratios yield altered morphologies. At a slightly acidic pH of 5-7, both E and K side chains are charged, enabling complementary ionic interactions that promote co-assembly and gelation. Outside this pH range, co-assembly is impaired. Notably, M<sub>1</sub> forms β-sheets and hydrogels at acidic pH (≤4) via independent self-assembly of its components, suggesting self-sorted fibers. Overall, we demonstrate that tuning charge complementarity, ionization state, and stoichiometry enables precise control over the molecular, nanoscale, and mechanical properties of multicomponent peptide assemblies, providing a framework for the rational design of advanced peptide-based materials. Peptide ; Ionic bonding ; Stoichiometry ; Amphiphile ; Self-healing hydrogels ; Rational design ; Ionic liquid ; Electrostatics ; Nanostructure Supramolecular Self-Assembly in Materials ; Diatoms and Algae Research ; Polydiacetylene-based materials and applications
Authors: Micheal Biswas | Debajyoti Datta | Suman Paul | Surajit Bhattacharjee | Arghyadeep Bhattacharyya
Source: ChemNanoMat (article, 2026-02-01)
Field: Chemistry — Inorganic Chemistry

From Smartphone Assisted Sensing of Acid and Base Vapor to Antibacterial and Antibiofilm Activity: A Case Study of a FRET Pair Encapsulated Inside ZIF‐8 In the current work, we investigated the Förster resonance energy transfer between an established pair of dyes fluorescein and rhodamine‐B encapsulated in ZIF‐8 metal organic framework (MOF) (RhB+Fl@ZIF‐8). The composite can successfully detect acid and base vapor within 10 min at ambient conditions, triggered by an optical change realized by the aid of a smartphone and a handheld UV torch. The change in color can be understood by any color matching applications available on the smartphone platforms. RhB+Fl@ZIF‐8 also shows considerable antibacterial activity (75.19%) whereas the individual composites of ZIF‐8 with fluorescein (63.81%) and rhodamine‐B (65.42%) showed lower improvement in antibacterial activity of pristine ZIF‐8 (66.64%). The current work opens up new avenues for designing multiutility MOF‐based materials for dual applications in optical sensing of acid and base vapor and as antibacterial agents. Förster resonance energy transfer ; Antibacterial activity ; Base (topology) ; Fluorescein ; Composite number ; Fluorescence Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics
Authors: Wen Zhang | Yu Zhou | Xinhao Sun | Shuo Chen | Qinxue Nie | Yangyang Li | Weixin Huang | Seda Karaboğa | Emrah Özensoy | Baoqi Yin | Yuanxu Liu
Source: Advanced Functional Materials (article, 2026-02-07)
Field: Materials Science — Materials Chemistry

Cu Single Atom Stabilized Au Nanoclusters on TiO <sub>2</sub> for Efficient Hydrogen Production ABSTRACT Metal nanoclusters (NCs) with atomically precise structures are widely used for light energy conversion in photocatalysis. However, the challenges in utilizing the photogenerated charges and light‐induced photocatalyst instability often result in poor photocatalytic performance. Herein, we investigate tailoring of the local photocatalyst environment and promotion of the charge carrier transfer to increase the reactivity and stability of Au n /Cu‐TiO 2 photocatalyst in photocatalytic hydrogen evolution from water under UVA illumination via in situ characterizations and theoretical calculations. The interfacial interaction between Au NCs and TiO 2 is regulated by precisely‐anchored Cu single atoms (SAs) acting as electron acceptors, which can facilitate electron transfer from TiO 2 domains to Au NCs, thereby increasing the electron density of Au NCs, expedite electron capture, and enhance hydrogen production efficiency. As a result, Au n /Cu‐TiO 2 exhibits 16.67 mmol·g −1 ·h −1 H 2 production rate, 22.7% apparent quantum yield, excellent photocatalytic stability, and recyclability under UVA light irradiation. This work offers novel insights into the rational design of semiconductor photocatalysts promoted with metal NCs and SAs, highlighting the cooperation effect in high photocatalytic performance. Nanoclusters ; Photocatalysis ; Hydrogen production ; Semiconductor ; Electron transfer ; Metal ; Hydrogen atom ; Reactivity (psychology) Nanocluster Synthesis and Applications ; Advanced Photocatalysis Techniques ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Estefanía Fernández | Joachim Paier | Mercedes Boronat | Joachim Sauer
Source: ChemCatChem (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

DFT Study of Support Effects for O <sub>2</sub> Dissociation on Cu <sub>5</sub> Clusters: Opposite Trends in N‐doped Graphene Compared to CeO <sub>2</sub> (111) ABSTRACT The metal‐support interaction (MSI) effect of different supports, namely, N‐doped graphene (N‐graphene) and CeO 2 (111), on the properties of the planar 2D and 3D isomers of copper clusters of atomicity five was computationally studied at the PBE level (+U for Ce). For graphene‐based systems, both pristine and defective sheets were considered. The stability, geometry and electronic properties of the supported Cu 5 clusters are discussed, and the dissociation of O 2 is studied on the most stable systems for both isomers. As expected, the interaction between Cu 5 and clean graphene or N‐graphene is weak, and although adding nitrogen to graphene enhances the interaction, proper chemical adsorption is only achieved on the defects explored. In contrast, both Cu 5 isomers interact strongly with CeO 2 (111). The weaker MSI with N‐graphene materials allows the deformation of the Cu 5 cluster upon O 2 adsorption, whereas CeO 2 (111) supported structures are more robust. O 2 dissociation on N‐graphene‐supported Cu 5 is consistent with our previous results on gas‐phase clusters, i.e. the 2D isomer is more resistant to oxidation than the 3D one but the latter is more easily reducible, while on CeO 2 (111) this trend is reversed due to the strong MSI. Graphene ; Dissociation (chemistry) ; Copper ; Adsorption ; Cluster (spacecraft) ; Planar Catalytic Processes in Materials Science ; Advanced Chemical Physics Studies ; Graphene research and applications
Authors: Yu Kiu Lau | Chun Pong Hui | Cheuk Long Li | H. M. CHANG | Man Ho Tse | Ho Kwan Lou | Iat In Chan | Raymond Wai‐Yin Sun | Pui Ying Choy | Fuk Yee Kwong
Source: Journal of Heterocyclic Chemistry (article, 2026-02-04)
Field: Chemistry — Organic Chemistry

Indole‐Based π‐Extended Monophosphine Ligands for Enhanced Palladium‐Catalyzed Sonogashira Coupling ABSTRACT A general palladium‐catalyzed Sonogashira cross‐coupling reaction of aryl and heteroaryl chlorides with aliphatic, aryl and heteroaryl alkynes is described. The Pd(dba)₂/ PCy 2 ‐Napdole‐phos catalyst system efficiently promotes the reaction, exhibiting broad substrate scope and excellent functional group tolerance. Notably, the catalyst loading can be down to 0.2 mol% Pd. The PCy 2 ‐Napdole‐phos , featuring an extended π‐system provides substantial steric bulk to facilitate the construction of C(sp 2 )—C(sp) bonds. Sonogashira coupling ; Aryl ; Steric effects ; Catalysis ; Substrate (aquarium) ; Scope (computer science) ; Palladium Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions
Authors: Vinnicius de Souza Ferreira | Regiani Maria Leopoldina Martins Sandrini | Germano Tremilliosi‐Filho | Vinicius Del Colle | Camilo A. Angelucci
Source: ChemCatChem (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

TEMPO‐Mediated Electrocatalytic Oxidation of Cyclohexanol to Cyclohexanone ABSTRACT Cyclohexanol is a key intermediate in the production of cyclohexanone, a ketone widely used in the chemical industry, especially in the manufacture of nylon and other polymers. In this work, we propose an alternative route based on the indirect electrooxidation of cyclohexanol in an organic medium, using 2,2,6,6‐tetramethylpiperidine‐1‐oxyl (TEMPO) and different organic bases as the redox mediator. Cyclic voltammetry and in situ FTIR were used to elucidate the reaction mechanism and confirm the product identity, while controlled‐potential electrolysis assessed the synthetic performance. The results indicate that electrooxidation occurs efficiently at 0.26 V (vs. Fc/Fc + ) in the presence of 1,1,3,3‐tetramethylguanidine (TMG), which showed superior alcohol transformation. Chronoamperometry revealed current decay after 120 min, associated with substrate consumption. In situ FTIR and FTIR‐ATR confirmed selective cyclohexanone formation with a characteristic band at 1709 cm −1 . After 4 h of electrolysis, conversion reached approximately 94 ± 6% with a Faradaic efficiency of 83 ± 5%. Cyclohexanol ; Chronoamperometry ; Cyclohexanone ; Cyclic voltammetry ; Electrolysis ; Redox ; Faraday efficiency ; Reaction mechanism Oxidative Organic Chemistry Reactions ; Electrocatalysts for Energy Conversion ; Radical Photochemical Reactions