jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Priyanka Reddy | Davor Tolj | Jana Mužević | Nikolina Penić | N. S. Dhami | Gaurav Pransu | Karol J. Grzywa | Wojciech Sas | Maria Čebela | Trpimir Ivšić | Yuki Utsumi | Wojciech Tabiś | Petar Popčević | Mario Novak | László Forró | D. K. Sunko | Neven Barišić
Source: Symmetry (article, 2026-03-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Doping Strategies in Murunskite Murunskite (K2FeCu3S4) is a layered sulfosalt chalcogenide that occupies a unique position between the cuprate and iron pnictide families: it shares electronic characteristics with the former and adopts the crystal structure of the latter. Despite a completely random distribution of magnetic Fe within a nonmagnetic Cu matrix, murunskite exhibits a well-defined quarter-zone antiferromagnetic transition at 97 K and complete orbital order below 30 K. These findings reveal the unexpected emergence of long-range order in a high-entropy-like environment. This inherent robustness to site disorder in a layered structure makes murunskite a paradigmatic system for further studies. Here, we investigate doping strategies in murunskite to assess how its electronic and magnetic properties can be tuned. Using melt-growth techniques, we achieve substitutions at the magnetic metal site (Fe), spacer cation (K), and sulfur ligand (S), which significantly influence transport and magnetic properties. In addition, we use ionic-liquid gating on the parent compound and observe a gate-dependent suppression of resistivity, confirming the potential for electrostatic control over transport. Our results demonstrate the chemical and electronic plasticity of murunskite, offering a valuable platform for co-engineering disorder, magnetism, and transport, and opening avenues to explore quantum phenomena in correlated and high-entropy materials. Antiferromagnetism ; Cuprate ; Chalcogenide ; Electronic structure ; Pnictogen ; Doping ; Crystal structure ; Superconductivity Iron-based superconductors research ; Crystal Structures and Properties ; Advanced Condensed Matter Physics
Authors: Vinod Kumar | Gurunath Honnikola
Source: Journal for Research in Applied Sciences and Biotechnology (article, 2026-02-05)
Field: Materials Science — Materials Chemistry

Structural Influence on Conductivity and Dielectric Properties of Ferroelectric Crystals The study examines the structural effect on electrical conductivity and dielectric properties of perovskite-based architecture of ferroelectric crystals. Ferroelectric materials are non-Centro symmetrically crystallized substances that are spontaneously polarized, as such, the functionality of these materials is very sensitive to lattice symmetry, microstructure and defect chemistry. The ferroelectric crystals in this paper have been prepared by controlled solid-state methods, and they were systematically studied by X-ray diffraction and scanning electron microscopy in order to determine phase purity, lattice distortions, grain morphology, and microstrain. Complex impedance spectroscopy and dielectric spectroscopy of large temperature and frequency ranges were studied to examine the electrical conductivity and dielectric behavior. The structure analysis was used to establish the existence of stable ferroelectric phases of varying tetragonality and microstructural homogeneity. Electrical studies showed that a conglomeration of thermally activated DC transport of conductivity and frequency-dependent AC conduction processes such as hopping and space-charge processes controlled conductivity. The findings provide a clear structure property correlation between crystallographic symmetry, microstructural aspects, and defect landscapes with electrical and dielectric performance in ferroelectric crystals. Such combined knowledge can be useful in the rational design and optimization of ferroelectric materials to be used in capacitors, sensors, actuators, and energy-storage devices, where controlled structural engineering is the key to reliable and high-performance functional behavior. The results are also applicable in the future to incorporate lead-free ferroelectric technologies at the global level. Ferroelectricity ; Dielectric ; Dielectric spectroscopy ; Conductivity ; Microstructure ; Grain boundary ; Electrical resistivity and conductivity ; Crystal structure Ferroelectric and Piezoelectric Materials ; Dielectric materials and actuators ; Chemical and Physical Properties of Materials
Authors: Irié Bi Irié Williams | Aka Alla Martin | Meledje Jean Claude | Loba Kokora Seraphin | Pomi Bi Boussou Narcisse | Koffi Koffi Kra Sylvestre
Source: Open Journal of Applied Sciences (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Detection of Nitrate Ions in Water Using Carbon Quantum Dots Modified with Silver Nanoparticles Functionalized by Cysteine This work presents a novel sensor for detecting nitrates in water using silver nanoparticles (AgNPs) modified with cysteine-functionalized carbon quantum dots (Cys-CQDs) reduced by sodium borohydride (NaBH4). This colorimetric detection method demonstrated a visible color change from yellow to pink, responding to both high nitrate concentrations (160 - 800 mg/L) with a rapid response time and low concentrations (0 - 40 mg/L) within a 30-minute exposure. UV-Vis spectroscopy analysis revealed a broad detection range of 0.0251 to 800 mg/L using the absorption peak associated with AgNPs at 400 nm. A linear calibration curve with excellent correlation (R2 = 0.9995) was established across this range. The developed sensor exhibited remarkable performance, with a detection limit of 2.5 × 10−2 mg/L, a quantification limit of 8.4 × 10−2 mg/L, a recovery rate exceeding of 97%, and high precision (<5% RSD). These results suggest that this sensor holds great potential for practical applications in water quality control and nitrate pollution monitoring, offering a simple, sensitive, and cost-effective solution for environmental analysis. Detection limit ; Sodium borohydride ; Calibration curve ; Silver nitrate ; Silver nanoparticle ; Quantum dot ; Nitrate ; Carbon fibers ; Linear range Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors
Authors: Husam M. Younes | Sandi Ali Adib | Mai Salama | Hala Adel | Sarah S. Ghanim | Samaher Alshaibi | Hana Kadavil | Gheyath K. Nasrallah | Dana Elkhalifa | Aya Al Shammaa
Source: Polymers (article, 2026-02-10)
Field: Materials Science — Biomaterials

Quantitative Mechanophysical Correlations Governing Antibacterial Performance of Amoxicillin-Loaded Poly(ε-caprolactone)/Poly(ethylene glycol) Biodegradable Electrospun Nanofibrous Wound Dressing Biodegradable electrospun nanofibrous scaffolds (BENS) have emerged as a highly advanced class of wound dressings owing to their close structural and morphological resemblance to the native extracellular matrix and their tunable physicochemical and mechanical characteristics. However, the successful translation of electrospun wound-healing platforms from laboratory concepts to clinically viable products necessitates a quantitative understanding of how formulation and processing variables dictate scaffold architecture, mechanical performance, and antibacterial functionality. In this study, hydrophobic poly(ε-caprolactone) (PCL) and hydrophilic poly(ethylene glycol) (PEG35000) were blended at different weight ratios and fabricated into electrospun nanofibrous scaffolds, with amoxicillin trihydrate (AMX) incorporated as a model antibacterial agent. Blank and drug-loaded systems were systematically characterized with respect to solution rheology, fiber morphology, thermal behavior, crystallinity, mechanical performance, surface wettability, and antibacterial activity. Quantitative correlation analyses and statistical comparisons revealed that solution viscosity is a strong predictor of mechanical response, while PEG fraction governs baseline stiffness and crystallinity in a non-linear manner. AMX loading acted as a secondary structural modifier, producing statistically significant increases in stiffness and wettability, accompanied by reduced crystallinity and concentration-dependent antibacterial efficacy. Among the investigated formulations, a PCL: PEG ratio of 3:1 provided the most balanced mechanophysical profile for effective drug incorporation. These findings establish validated structure-property-function relationships that support the rational design of electrospun antibacterial wound dressings. Crystallinity ; Electrospinning ; Antibacterial activity ; Wound dressing ; Antibacterial agent ; Nanofiber ; Chitosan ; Ultimate tensile strength Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments ; Advanced Cellulose Research Studies
Authors: Alessandro Nicola Nardi | Morgane Vacher
Source: ArXiv.org (article, 2026-01-29)
Field: Chemistry — Physical and Theoretical Chemistry

Excited-State Intermolecular Proton Transfer and Competing Pathways in 3-Hydroxychromone: A Non-adiabatic Dynamics Study Excited-state intramolecular proton transfer (ESIPT) is a fundamental photochemical process in which photoexcitation induces proton transfer within a molecule, leading to the formation of a tautomeric excited state. It was observed experimentally that the 3-hydroxychromone (3-HC) system exhibits two distinct proton-transfer time scales upon excitation to the lowest "bright" singlet excited state: an ultrafast component on the femtosecond time scale and a slower one on the picosecond time scale, largely insensitive to solvent effects. Up to now, the microscopic origin of the second time constant has only been hypothesised. Here, using mixed quantum-classical non-adiabatic dynamics simulations, we explicitly observe the two ESIPT time constants and we rationalise the origin of the second time scale by the presence of a competitive out-of-plane hydrogen torsional motion. Comprehensive analysis of the excited-state potential energy surfaces and nonadiabatic trajectories enables us to construct an explicit reaction network for 3-HC, delineating the interplay between canonical ESIPT and torsion-mediated pathways. This unified mechanistic framework reconciles the coexistence of ultrafast and slower ESIPT components, offering new insights into the non-adiabatic excited-state dynamics of the system. Photoexcitation ; Picosecond ; Excited state ; Femtosecond ; Intramolecular force ; Tautomer ; Proton ; Excitation ; Ultrashort pulse Photochemistry and Electron Transfer Studies ; Metal-Catalyzed Oxygenation Mechanisms ; Spectroscopy and Quantum Chemical Studies
Authors: Ya-Nan Guo | Xiaoyan Zhu | Zi-Qian Zhou | Liang Song | Xiaohong Xiong | Huan-Huan Sun | Cheng-Xia Chen | Ji-Jun Jiang | DIETER FENSKE | Hong-Yan Chen | Zhang-Wen Wei | Cheng-Yong Su
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

High-stability pillar-layered Zn/ZnCd-MOFs with optimized pores for efficient methane purification Six layer-based Zn- and Zn/Cd-MOFs were constructed; LIFM-263–265 possess pillar layer structures and high porosity. LIFM-265, with tailored nanopores and aromatic rings, excels in CH 4 purification by capturing trace C 2 H 6 /C 3 H 8 . Layer (electronics) ; Nanopore ; Methane ; Pillar ; TRACE (psycholinguistics) Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies
Authors: Jadan Resnik Jaleel U C | Somashekara Bhat | Y. N. Sudhakar | Vipin Cyriac
Source: Materials Advances (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Laser-Induced Graphene electrode and Eco-friendly Chitosan-Poly(ethylene)glycol-LiClO <sub>4</sub> Electrolytes for All-Solid state Flexible Supercapacitors The growing global demand for flexible, safe, and sustainable energy storage systems has intensified research into advanced materials for next-generation electrochemical devices. In response to this need, the present study... Supercapacitor ; Graphene ; Electrolyte ; Energy storage ; Electrode ; Sustainable energy Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Chemical and Physical Properties of Materials
Authors: Alan Taboré
Source: The Journal of Open Source Software (article, 2026-02-18)
Field: Materials Science — Materials Chemistry

KinOpt: A Python package for chemical kinetics analysis and optimization KinOpt is a Python package designed to streamline the process of kinetic data analysis and optimization with a suite of features tailored to meet the diverse needs of researchers.Chemical reaction kinetics are a frequent research topic, and modeling them is becoming increasingly common (Corezzi et al., 2010;Dimier et al., 2004;Wang et al., 2022).Generally, this modeling is taken into account by means of temperature dependence ( ) coupled to a model of reaction (): Python (programming language) ; R package ; Kinetics ; Graphical display Machine Learning in Materials Science ; Phase Equilibria and Thermodynamics ; Computational Physics and Python Applications
Authors: M. Manvizhi | S. Senthilkumar | Sivashanmugam Selvanayagam
Source: IUCrData (article, 2026-01-28)
Field: Chemistry — Inorganic Chemistry

2-Cyano- <i>N</i> ′-[(1 <i>E</i> )-1-(3,4-dimethoxyphenyl)ethylidene]acetohydrazide The non-H part of the mol-ecule of the title compound, C<sub>13</sub>H<sub>15</sub>N<sub>3</sub>O<sub>3</sub>, is nearly planar, with the 2-cyano-<i>N</i>'-[(1E)-ethyl-idene]acetohydrazide moiety and the dimeth-oxy phenol ring forming a dihedral angle of 2.5 (1)°. Inter-molecular N-H⋯O, C-H⋯O and C-H⋯π inter-actions are mainly responsible for the cohesion within the crystal structure. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing (36.9%). The volume of the crystal voids was calculated to be 167.8 Å<sup>3</sup> (13% of the unit-cell volume). Intermolecular force ; Dihedral angle ; Crystal structure ; Molecule ; Crystal (programming language) ; Moiety Crystal structures of chemical compounds ; Crystallography and molecular interactions ; Nonlinear Optical Materials Research
Authors: Hristo Manov | Ivo Grabchev | Yulian Zagranyarski | Diana Cheshmedzhieva | Ivan Atanasov | Monika Mutovska | Konstantin Konstantinov | S. G. Stoyanov
Source: Sensors (article, 2026-04-04)
Field: Chemistry — Spectroscopy

Naphthalimide Derivatives with Extended Heterocyclic Systems—Synthesis, Spectral and Sensing Properties The objective of this study was to design and evaluate π-extended 1,8-naphthalimide derivatives as photoinduced electron transfer (PET) optical sensors for protons and metal cations, with emphasis on the role of heterocyclic annulation and receptor-chromophore electronic matching. Benzofuran- and benzodioxin-annulated naphthalimides bearing either a dimethylaminoethyl receptor or a non-donating alkyl substituent at the imide nitrogen were synthesized using tailored synthetic strategies. Their photophysical properties were investigated by absorption and fluorescence spectroscopy, while sensing performance was evaluated by fluorescence titrations. Quantum chemistry calculations were employed to rationalize experimental observations. Benzofuran-annulated derivatives exhibit structured π-π* absorption bands and strong fluorescence, whereas introduction of the receptor induces efficient fluorescence quenching via reductive PET. Protonation or metal ion coordination suppresses PET and leads to pronounced fluorescence enhancement, particularly in the presence of Cu(II) and Sn(II). In contrast, benzodioxin-annulated derivatives display intramolecular charge-transfer absorption bands, large Stokes shifts, and low fluorescence quantum yields in polar media, resulting in a negligible sensing response. Computational results attribute this behavior to an unfavorable energy arrangement of the donor-acceptor orbitals. Overall, the study demonstrates that heterocyclic annulation critically governs the electronic structure and sensing performance of naphthalimide fluorophores, providing guidelines for the rational design of PET-based optical sensors. Annulation ; Fluorescence ; Intramolecular force ; Rational design ; Substituent ; Absorption (acoustics) ; Quenching (fluorescence) ; Protonation ; Photoinduced electron transfer Molecular Sensors and Ion Detection ; Analytical Chemistry and Sensors ; Luminescence and Fluorescent Materials
Authors: Eleonora Botter | Valentina Lauteri | Alessandro Rubbi | Laura Orian | Matteo Forner | Valentina Gandin | Nicola Demitri | Vincenzo Canzonieri | Flavio Rizzolio | Enrico Cavarzerani | Fabiano Visentin | Thomas Scattolin
Source: Dalton Transactions (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Insertion of SnCl <sub>2</sub> into the Pd–Cl bond: mechanistic elucidation and antitumor evaluation of trichlorostannyl palladium–NHC allyl complexes in ovarian cancer models The development of effective and selective metal-based chemotherapeutics remains a central challenge in ovarian cancer treatment, particularly in addressing resistance to platinum agents. Herein, we report the design, synthesis, and biological evaluation of a novel series of heterobimetallic Pd(II)/Sn(II) η<sup>3</sup>-allyl complexes bearing N-heterocyclic carbene (NHC) ligands. Thirteen complexes were efficiently prepared <i>via</i> SnCl<sub>2</sub> insertion into the Pd-Cl bond of allyl-palladium precursors, and fully characterized by NMR, IR, and X-ray diffraction. DFT calculations revealed a stepwise reaction mechanism initiated by a favourable Sn⋯Cl interaction, followed by insertion into the Pd-Cl bond. All compounds exhibited pronounced cytotoxicity across cisplatin-sensitive, cisplatin-resistant, and high-grade serous ovarian cancer (HGSOC) cell lines, with selected derivatives, particularly 2i and 2k, showing remarkable tumour selectivity. Lead compound 2i retained potent activity in patient-derived tumour organoids (PDTOs), including a platinum-resistant model, while remaining inactive in a non-malignant fallopian tube epithelium organoid, highlighting its favourable therapeutic window. Mechanistic studies indicate that 2i primarily targets thioredoxin reductase (TrxR) and mitochondria, as evidenced by early cytochrome c release and loss of mitochondrial membrane potential, with subsequent DNA damage occurring downstream, consistent with a mitochondria-driven apoptotic pathway distinct from classical platinum drugs. These findings position Pd(II)/Sn(II) η<sup>3</sup>-allyl complexes, and 2i in particular, as promising candidates for metal-based anticancer therapy. Ovarian cancer ; Cancer ; Platinum ; Cancer cell ; Acquired resistance ; Chemotherapy N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Metal complexes synthesis and properties ; Click Chemistry and Applications
Authors: Hao Zhang | Yi Liu | Jin‐Xiang Ai | Jun Nong | Jun‐Ping Yue | Yu Zheng | Jian‐Bo Zhu | Da‐Gang Yu | Saihu Liao | Xiangcheng Pan
Source: Angewandte Chemie International Edition (article, 2026-01-20)
Field: Chemistry — Organic Chemistry

Sequential Radical‐Anionic Polymerizations via Consecutive Photo‐Reduction Polymeric properties are intimately entwined with the diversities of structures, making the development of polymerization methods highly valuable to both academic research and industrial applications. Although radical and anionic polymerization techniques have been widely used, both currently have intrinsic limitations. For example, anionic polymerizations heavily rely on highly reactive alkyl metals and alkali metals (e.g., lithium), which involve energy-intensive synthesis and hazardous handling. Herein, we report a sequential radical-anionic (co-)polymerization, where the in situ generation of carbon radicals and carbanions via photoreduction enables augmentation of the monomer repertoire. This approach eliminates lithium dependency and its associated resource, energy, and safety concerns. Mechanistic studies support the sequential radical-anionic chain-growing mechanism enabled by photo-induced consecutive single-electron transfer reduction. This strategy has the potential to overcome the intrinsic restriction in copolymerizing monomers with electronic property disparities, thereby extending the synthetic utilization of anionic polymerization in polymer science. Furthermore, the process and vulcanization of large-scale synthesized terminal-functionalized rubbers further prove the practical applications of this strategy. Polymerization ; Monomer ; Cationic polymerization ; Polymer ; Anionic addition polymerization ; Radical polymerization ; Chain transfer ; Radical Advanced Polymer Synthesis and Characterization ; Photopolymerization techniques and applications ; Radical Photochemical Reactions
Authors: Krzysztof Jan Kochanowski | Krzysztof Górski | Damian Kusy | Nicolas Vanthuyne | Alessandro Landi | Francesco Bertocchi | Arkadiusz Ciesielski | Michal Ksawery Cyranski | Guglielmo Monaco | Francesca Terenziani | Daniel T. Gryko
Source: Journal of Materials Chemistry C (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Synthesis and chiral optical activity of a quadruple heterohelicene based on 1,4-dihydropyrrolo[3,2- <i>b</i> ]pyrrole–picene hybrid A green-emitting N-doped quadruple helicene which was prepared via a straightforward three-step route possesses a | g lum | of 1.8 × 10 −3 . Helicene ; Chirality (physics) ; Optically active ; Circular dichroism Synthesis and Properties of Aromatic Compounds ; Porphyrin and Phthalocyanine Chemistry ; Fullerene Chemistry and Applications
Authors: Muhammad Javed Iqbal | Inayatullah Soomro | Nauman Ahmed | Siegfried Macías | Jorge Eduardo Macías-Díaz | E. Urenda-Cázares
Source: Open Physics (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Curvature-influenced lamellae emerging patterns of diblock copolymers-homopolymers mixtures Abstract In the evolution of nanotechnology, the control of self-assembly in soft materials has attracted the attention of theoretical researchers. The diblock copolymer-homopolymer melts are essential soft materials with potential functional applications in nanostructures, where the two blocks in the diblock copolymer system are incompatible. At the same time, the homopolymer is compatible with one of the blocks. In this work, we present a comprehensive computational study of the phase behaviour of the system inside a circular annular pore by merging a diblock copolymer system into a homopolymer. Spontaneous macrophase separation occurs between the copolymer and the homopolymer, as well as microphase separation in the diblock copolymer, leading to self-assembly in the melt. Complex lamellar patterns have been obtained, which are extremely sensitive to lattice structure and confinement geometry. An efficient cell dynamic simulation model dynamically evolves the concentration of homopolymer-copolymer melts. Established simulation approaches provide new insights into the formation of structures in confined multiphase systems. It catches the curvature and orientation energies necessary for directed self-assembly. This model simulates the transition to lamellae with increasing inherent curvature for asymmetric diblock copolymers. Simulations are run using FORTRAN codes compiled with IFORT, while OpenDX is used to visualize the results. The validity of the predicted morphologies, compared with experimental results and existing theory, is also demonstrated to make the study significant. Curvature ; Lamellar structure ; Copolymer ; Phase transition ; Phase diagram ; Phase (matter) ; Molecular dynamics ; Soft matter Block Copolymer Self-Assembly ; Pickering emulsions and particle stabilization ; Innovative Microfluidic and Catalytic Techniques Innovation