jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Raquel Silva | Ana Barros‐Timmons | Paula Quinteiro
Source: Sustainability (article, 2025-11-17)
Field: Materials Science — Polymers and Plastics

From Crude to Green: The Environmental Benefits of Bio-Oil in Flexible Polyurethane Foams Flexible polyurethane foam (PUF) is a vital material across diverse applications, and its global market is projected to continue growing. Driven by regulatory and consumer demand for sustainable materials, the PUF industry is exploring alternatives to petroleum-derived raw materials, such as vegetable oil-derived bio-polyols. Although bio-based alternatives to fossil-derived foams have been developed, their environmental benefits remain to be fully assessed. Therefore, this study evaluates the environmental performance of flexible PUF production by comparing a conventional fossil-based formulation with a bio-based alternative using a cradle-to-gate Life Cycle Assessment (LCA). The bio-based PUF reduced global warming (6%), fossil resource scarcity (9%), and mineral resource scarcity (6%), but caused significant increases in freshwater eutrophication (91%) and marine eutrophication (19%), mainly due to agricultural processes associated with soybean cultivation. Regardless of the formulation, polyol and toluene diisocyanate production were identified as major environmental hotspots. These results highlight both the decarbonization potential and the trade-offs of bio-based raw materials, underlining the complexity of achieving sustainable PUF production. Overall, the findings provide quantitative insights to guide more sustainable design and sourcing strategies for flexible PUF in the transition from fossil to renewable feedstocks. Scarcity ; Raw material ; Renewable resource ; Sustainability ; Fossil fuel ; Life-cycle assessment ; Production (economics) ; Global warming ; Resource scarcity Polymer composites and self-healing ; Microplastics and Plastic Pollution ; Flame retardant materials and properties
Authors: Rizal Irfandi
Source: Hayyan Journal (article, 2025-06-10)
Field: Chemistry — Organic Chemistry

Review of Transition Metal Dithiocarbamate Complexes: Novel Fluorescent Materials for Biosensor Applications Transition metal complexes with dithiocarbamate ligands have attracted significant attention in recent decades due to their unique electronic and optical properties. This article presents a comprehensive review of transition metal-dithiocarbamate complexes as fluorescent materials and their potential in biosensor development. Focus is given on their chemical structure, fluorescence mechanism, as well as their application in detecting important biomolecules. With the increasing need for sensitive, selective, and low-cost biosensors, these materials offer promising prospects in various biomedical and environmental applications. Dithiocarbamate ; Biosensor ; Fluorescence ; Transition metal ; Metal ; Nanosensor Organometallic Compounds Synthesis and Characterization ; Metal complexes synthesis and properties ; Sulfur-Based Synthesis Techniques
Authors: Lukáš Pogány | Kamil Kotrle | Ivan Nemec | Ján Moncol | Milan Mazúr | Ivan Šalitroš
Source: Inorganic Chemistry (article, 2025-12-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Thermally and Light-Induced Spin-Crossover in Iron(III) Complexes with Benzophenone-Based Saltrien Ligands: Hysteresis, Two-Step Transitions, and the LIESST Effect The synthesis and characterization of four new iron(III) coordination compounds with <i>saltrien</i>-like hexadentate Schiff base ligands L<sub><i>n</i></sub>, prepared by condensation between triethylenetetramine and 2-hydroxy-3,5-dimethylbenzophenone (L<sub>1</sub>, <b>C1</b>-<b>C3</b>) or 2-hydroxy-5-methoxybenzophenone (L<sub>2</sub>, <b>C4</b>), are reported. The complexes [Fe(L<sub><i>n</i></sub>)]X·mCH<sub>3</sub>CN (X = SeCN<sup>-</sup> for <b>C1</b> and <b>C4</b>, SCN<sup>-</sup> for <b>C2</b> and BPh<sub>4</sub><sup>-</sup> for <b>C3</b>, <i>m</i> = 0 for <b>C3</b>, <i>m</i> = 1 for <b>C1</b> and <b>C4</b>, <i>m</i> = 2 for <b>C2</b>) were structurally characterized, and their spin-crossover (SCO) was monitored by magnetic measurements, X-ray powder diffraction analysis, and EPR spectroscopy. Intermolecular interactions relevant to SCO were analyzed through Hirshfeld surface maps and QT-AIM calculations. All compounds exhibit SCO above room temperature in their solvated forms, and ab initio calculations were employed to probe their electronic structures. While the computed <sup>2</sup><i>T</i><sub>2g</sub>-<sup>6</sup><i>A</i><sub>1g</sub> gaps and 10Dq energies are consistent across the whole series, the experimental <i>T</i><sub>1/2</sub> values do not directly reflect these energy differences. Instead, SCO is predominantly controlled by crystal packing effects, including intermolecular connectivity, internal pressure, lattice rigidity, and solvation. Upon heating, solvent removal in <b>C1</b> and <b>C2</b> shifts their SCO to below room-temperature. The desolvated compounds <b>C1d</b> and <b>C2d</b> exhibit sharp SCO with wide hysteresis, while <b>C2d</b> additionally features a second gradual step (<b>C1d</b>: <i>T</i><sub>1/2</sub> = 82 K/166 K; <b>C2d</b>: <i>T</i>(1)<sub>1/2</sub> = 170 K/153 K, <i>T</i>(2)<sub>1/2</sub> = 110 K). Furthermore, both compounds are LIESST active upon blue light irradiation (<i>T</i>(LIESST)=57 K for <b>C1d</b> and 36 K for <b>C2d</b>). These results underscore the crucial role of ligand flexibility, solvation, and intermolecular interactions on SCO and highlight the potential of these iron(III) complexes in molecular switching applications. Intermolecular force ; Electron paramagnetic resonance ; Triethylenetetramine ; Crystal structure ; Single crystal ; Magnetic susceptibility ; Solvent Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Maxwel Adriano Abegg
Source: Preprints.org (preprint, 2025-09-17)
Field: Materials Science — Biomaterials

A Protease- and pH-Gated, Locally Activated Nanobody–Fc for Solid Tumors: Core Hypothesis and Conditional Outlook We hypothesize a practical, testable route to intensify local antitumor action while preserving safety: a single masked nanobody–substrate–fragment crystallizable (Nb–Sub–Fc) confined by an injectable, biodegradable hydrogel. The construct encodes a sequential logical AND gate: a tumor-associated protease (e.g., membrane-type-1 matrix metalloproteinase, MT1-MMP) first unmasks antigen binding, and a mildly acidic threshold (~6.7) then permits fragment crystallizable (Fc) effector engagement—concentrating activation at invasive rims while minimizing systemic exposure. If safety margins hold, analytics remain robust, and manufacturing and linker chemistry are available and mature, a conditional expansion to a stage-/niche-responsive set of pre-qualified Nb–Sub–Fc variants could broaden coverage across heterogeneous niches. For highly heterogeneous lesions, a co-primary alternative—Hydrogel-Programmed Fc Confinement—keeps full Fc competence confined to the hydrogel while allowing protease-dependent antigen binding in surrounding tissue. Linker ; Construct (python library) ; Effector ; splice ; Conditional random field ; Analytics ; Set (abstract data type) ; Matrix (chemical analysis) Nanoparticle-Based Drug Delivery ; Monoclonal and Polyclonal Antibodies Research ; Advanced Biosensing Techniques and Applications
Authors: Meenakshi Goyal | Dr K
Source: International Journal of Environmental Sciences (article, 2025-08-11)
Field: Chemistry — Organic Chemistry

Pharmacological Evaluation and Biological Screening of Novel Benzimidazole Derivatives As Antimicrobial Agents. A series of sixteen novel benzimidazole derivatives was synthesized via nucleophilic substitution of 2-chloromethyl-1H-benzimidazole precursors and comprehensively characterized by melting point determination, IR, NMR, MS, and elemental analysis. The compounds were evaluated in vitro for antimicrobial activity against Staphylococcus aureus, Escherichia coli, Bacillus cereus, Candida albicans, and Aspergillus fumigatus using a standardized broth-microdilution assay. Select derivatives (notably 3m and 3p) exhibited minimum inhibitory concentrations as low as 1 µg/mL, outperforming reference agents. Antiquorum-sensing potential was assessed via violacein inhibition in Chromobacteriumviolaceum, where compound 3p achieved the largest QS-inhibitory zone. Cytotoxicity against human cancer cell lines (HepG2, HCT-116, MCF-7) and normal lung fibroblasts (W138) was determined by MTT assay, revealing sub-5 µM IC₅₀ values and selectivity indices averaging above 6. DNA-binding affinity studies further corroborated an intercalative mode of action for the most active molecules. The convergence of potent antimicrobial, antivirulence, and anticancer activities particularly in compound 3p underscores their promise as multifunctional therapeutic leads. Benzimidazole ; Antimicrobial ; Combinatorial chemistry ; Pharmacology ; Chemistry ; Medicine ; Organic chemistry Synthesis and biological activity
Authors: Jialong Song | Jianhong Chang | Zhenghao Huang | Fengqian Chen | Junjie Hu | Xiaodan Lv | Tian Zhong | Jing An | Hui Li | Qianrong Fang
Source: Chinese Journal of Chemistry (article, 2025-12-09)
Field: Materials Science — Materials Chemistry

Synthesis of Three‐Dimensional Covalent Organic Frameworks with Non‐Interpenetrated Structures from an 8‐Connected Node <sup>†</sup> Comprehensive Summary Three‐dimensional covalent organic frameworks (3D COFs) have attracted significant research interest due to their unique structures. However, the interpenetration phenomenon exists in most 3D COFs, which compresses pore space, reduces effective pore volume and specific surface area, and thus limits the performance of these materials in fields such as adsorption and catalysis. Therefore, developing non‐interpenetrated 3D COFs is challenging yet of great significance. In this study, a symmetry reduction strategy was employed to construct a jca topological 3D COF (JUC‐643) with a unique double‐helix structure. Powder X‐ray diffraction (PXRD) and topological analysis confirmed it as a non‐interpenetrated [4+3(+2)]‐c net, overcoming the interpenetration tendency of traditional [8(+2)]‐c or [6(+2)]‐c net. Benefiting from the non‐interpenetrated characteristic, the framework retains sufficient pore space, providing ample accommodation for molecular adsorption. At 298 K and 1 bar, JUC‐643 exhibits adsorption capacities of 2.47 mmol·g –1 for C₃H₈ and 3.32 mmol·g –1 for n ‐C₄H₁₀. This study not only offers a generalizable method for the design of non‐interpenetrated 3D COFs but also confirms their application potential in light hydrocarbon adsorption. Adsorption ; Covalent bond ; Node (physics) ; Topology (electrical circuits) ; Hydrocarbon ; Diffraction ; Reduction (mathematics) Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal ; Surface Chemistry and Catalysis
Authors: Guillermo Mı́nguez Espallargas | Luis León‐Alcaide | Lucía Martínez‐Goyeneche | Michele Sessolo | Bruno J. C. Vieira | João C. Waerenborgh | J. Alberto Rodríguez‐Velamazán | Óscar Fabelo | Matthew J. Cliffe | David A. Keen
Source: Research Square (preprint, 2025-01-16)
Field: Materials Science — Materials Chemistry

Direct synthesis of an iron metal-organic framework antiferromagnetic glass Antiferromagnetism ; Metal ; Metal-organic framework ; Materials science ; Metallurgy ; Chemistry ; Condensed matter physics ; Organic chemistry ; Physics Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Glass properties and applications
Authors: Marta Velázquez | Pilar Elías‐Rodríguez | Tomás Tejero | Rosario Fernández | Pedro Merino | José M. Lassaletta | David Monge
Source: ACS Catalysis (article, 2025-08-06)
Field: Chemistry — Organic Chemistry

Harnessing Noncovalent π-Type Interactions in Thiourea–Chloride Supramolecular Complexes: Toward the Asymmetric Dearomatization of Diazaheterocycles Enantioselective dearomatization of diazaheterocycles through anion-binding catalysis has been developed. The process involves the nucleophilic addition of phosphorus nucleophiles to <i>in situ</i> generated <i>N</i>-benzoyliminium chlorides, using a <i>tert</i>-leucine-derived thiourea as an H-bond donor catalyst, thereby providing access to appealing cyclic hydrazino phosphonates and their derivatives. Mechanistic investigations suggest that the low solubility of these salts might favor the formation of a supramolecular thiourea-chloride-iminium 2:1:1 complex, which is proposed as the catalytically relevant species accounting for the observed nonlinear effect. Experimental and computational data support a 4H-activation model via this highly ordered ion pair, in which two thiourea molecules are arranged in an antiparallel orientation around the chloride, generating a <i>C</i> <sub>2</sub>-symmetric groove. Hence, stereodefined insertion of the <i>N</i>-benzoyliminium is ensured by key noncovalent π-type interactions, thereby maximizing the enantioinduction event. Thiourea ; Supramolecular chemistry ; Chemistry ; Non-covalent interactions ; Catalysis ; Enantioselective synthesis ; Combinatorial chemistry ; Chloride ; Stereochemistry ; Organic chemistry ; Molecule ; Hydrogen bond Asymmetric Synthesis and Catalysis ; Crystallography and molecular interactions ; Chemical Synthesis and Analysis
Authors: Huda Alqahtani | Islam Gomaa | Ahmed Refaat | M.S.A. Mansour | Raiedhah A. Alsaiari | Moustafa A. Rizk
Source: International Journal of Molecular Sciences (article, 2025-11-28)
Field: Chemistry — Inorganic Chemistry

First-Principles Modeling of Nitazoxanide Analogues as Prospective PFOR-Targeted Antibacterials Pyruvate:ferredoxin oxidoreductase (PFOR) is a key Achilles' heel in anaerobic pathogens. We integrate electronic-structure calculations (DFT), cheminformatic QSAR metrics, and residue-resolved docking to distill a concise "recognition code" and translate it into practical design rules. Using nitazoxanide (Nita; ΔG<sub>(bind)</sub> ≈ -10.0 kcal·mol<sup>-1</sup>) as a well-established reference, productive binding requires a conserved triad: a hydrogen-bond donor addressing Thr-997 and Cys-840, a π-π stack with Phe-869, and a recurrent π-σ contact to Thr-997 that orients the scaffold. Deacetylation to tizoxanide unmasks the phenolic donor and raises local electrophilicity, yet it also slightly loosens pocket packing (-9.6 kcal·mol<sup>-1</sup>). Strategic halogenation introduces a σ-hole interaction near Pro-29, tightening pose geometry without disrupting the donor network; the lead analogue yields -10.1 kcal·mol<sup>-1</sup>, and two others match the reference by preserving the triad and hydrophobic belt. The result is a minimal, testable recipe-retain the phenolic donor, enforce Thr-997/Cys-840 and Phe-869, and add a calibrated halogen σ-hole-offering falsifiable predictions to surpass nitazoxanide and guiding synthesis and biophysical validation in targeted PFOR inhibition. Nitazoxanide ; Oxidoreductase ; Docking (animal) ; Quantitative structure–activity relationship ; Halogenation ; Antibiotics ; Anaerobic bacteria Metal-Catalyzed Oxygenation Mechanisms ; Hemoglobin structure and function ; Photosynthetic Processes and Mechanisms
Authors: Sara Al-Mansoori
Source: International Journal of Molecular Biology and Biochemistry (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Role of surface-modified nanomaterials in disrupting heavy metal toxicity pathways Heavy metal contamination in environmental systems remains a critical global concern due to its persistence, bioaccumulation, and severe health effects. Conventional remediation strategies such as chemical precipitation, ion exchange, and membrane filtration often lack selectivity, generate secondary waste, and are inefficient at low metal concentrations [1,2]. Surface-modified nanomaterials have emerged as a promising alternative, offering high adsorption capacities, tunable selectivity, and the ability to mitigate toxicity at the molecular level [3,4]. This study synthesizes findings from peer-reviewed research on functionalized nanomaterials, including zero-valent iron (nZVI), graphene oxide (GO), carbon nanotubes (CNTs), metal-organic frameworks (MOFs), and metal oxides. Surface modifications—such as thiolation, amination, carboxylation, and polymer or biopolymer coating—were analyzed for their influence on removal efficiency, regeneration performance, and biological impact. Reported data indicate that functionalized nanomaterials can achieve >90 % removal efficiency for metals such as Pb(II), Cd(II), and Cr(VI) at environmentally relevant concentrations [5-7]. Mechanistic insights reveal that targeted adsorption suppresses heavy metal-induced oxidative stress, mitochondrial dysfunction, and genotoxicity [8,9]. Despite these advantages, challenges remain in large-scale synthesis, environmental persistence, and ecotoxicological safety. This review highlights the dual role of surface-modified nanomaterials in environmental remediation and toxicity pathway disruption, and outlines research priorities for green synthesis and life-cycle risk assessment. Nanomaterials ; Heavy metals ; Metal ; Toxicity ; Metal toxicity ; Environmental chemistry ; Nanotechnology ; Chemistry ; Materials science ; Metallurgy ; Organic chemistry Nanoparticles: synthesis and applications
Authors: Renkai Li | Yi-Jun Lin | Shuran Han | Pangkuan Chen
Source: Chemistry - A European Journal (review, 2025-10-28)
Field: Chemistry — Organic Chemistry

[n]Helicenes with Red to Near‐Infrared (NIR) Emissions and Circularly Polarized Luminescence The access to various [n]helicenes holds significant values in synthetic chemistry and materials science due to the unique helically chiral structures and potential applications in chiroptoelectronic materials. Particularly, one of the challenges and current interests as well in this area is to construct new chiral systems that can promise intriguing light-emitting properties and long-wavelength circularly polarized luminescence (CPL). In general, the luminescence and CPL spectra have proved to be effectively tuned into the far-red and near-infrared (NIR) regions with reasonably high emission quantum efficiency via extension of π-conjugation or fused-ring expansion. As the other proof-of-concept, heteroatom doping of main-group elements (e.g., O, S, N, B) has also served to enable the precise modulation of molecular electronic structures with reduced HOMO-LUMO energy gaps, leading to the improved performance of NIR CPL. Our minireview offers an overview of rapid progress recently achieved in these emerging chiroptical materials together with extensive discussions on the design strategy and chiroptics both for carbo[n]helicenes and for hetero[n]helicenes, which may provide some new insights into the further pursuit of high-performance NIR-active chiral luminescent materials. Luminescence ; Heteroatom ; Circular dichroism ; Doping ; Quantum ; Circular polarization ; Emission spectrum Synthesis and Properties of Aromatic Compounds ; Photochromic and Fluorescence Chemistry ; Supramolecular Chemistry and Complexes
Authors: Ayesha Muzaffar | Muhammad Imran | Muhammad Bilal Riaz | Mohsin Khan | Zaheer Hussain Shah | Muhammad Naeem | Muhammad Shoaib Tahir | Saira Riaz | Shahzad Naseem
Source: Journal of Materials Science Materials in Electronics (article, 2025-12-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tuning the properties of erbium oxide through manganese doping for enhanced optoelectronic performance Researchers are increasingly drawn to erbium oxide (Er2O3) nanoparticles because of their attractive properties, which include luminescence, high electron mobility, optical band gap, and exceptional transparency. These qualities make them a potential choice for a range of optoelectronic applications. Using the solid-state reaction technique, it is possible to produce erbium oxide nanoparticles, both undoped and doped with 1–5% manganese (Mn). This investigation compares undoped and Mn-doped Er2O3 nanoparticles with respect to their optical, electrical, and magnetic properties. The X-ray diffraction pattern shows that the Er2O3 nanoparticles made with 5% Mn doping have a cubic crystal structure, the biggest crystallite size (60.90 nm), and less microstrain. The FTIR spectrum shows peaks at 417 cm−1 and 433 cm−1 for the Er-O stretching vibrations and at 461 cm−1 and 500 cm−1 for the Mn–O bond. The direct energy band gap for Er2O3 nanoparticles that are doped with 0–5% manganese content is confirmed by UV visible examination. As a consequence of electron–hole pair recombination, photoluminescence (PL) spectra show several emission peaks in the visible spectrum. According to the Raman investigation, the insertion of manganese into Er2O3 maintains the cubic phase while causing a modest modification to the local bonding conditions. This is demonstrated by the fact that the Tg and Eg vibrational modes remain stable. At 5% Mn doping, the magnetic study of Er2O3 nanoparticles reveals the maximum saturation magnetization of 2.686 emu/g. The highest conductivity of Er2O3 nanoparticles is observed at a doping level of 5%, while the lowest conductivity is observed at a doping level of 2%, according to electrical properties. Furthermore, it has been discovered that the work function for erbium oxide nanoparticles doped with 0 to 5 percent manganese is between 5.375 and 5.56 electron volts. The results of the study indicate that by eliminating surface imperfections, minor Mn doping in Er2O3 improves stability and raises the work function. However, greater Mn concentrations cause more defects, which may impair work function by donating electrons. This study shows that controlled Mn doping in Er2O3 nanoparticles tunes their band gap, enhances photoluminescence, and induces ferromagnetism, demonstrating their multifunctionality for optoelectronic devices. In light of all of these considerations, Mn-doped Er2O3 nanoparticles show considerable potential as a material for a range of optoelectronic applications. Doping ; Photoluminescence ; Erbium ; Crystallite ; Raman spectroscopy ; Nanoparticle ; Manganese ; Band gap Electromagnetic wave absorption materials ; Silicon Nanostructures and Photoluminescence ; ZnO doping and properties
Authors: Tsukasa Irie | Jonas F. Pöhls | Saikat Das | Jin Sakai | Kohki Sasaki | Mika Nozaki | Luming Yang | Marina Bennati | Roland A. Fischer | R. Thomas Weitz | Qianrong Fang | Yuichi Negishi
Source: ChemRxiv (preprint, 2025-06-11)
Field: Materials Science — Materials Chemistry

A Redox-Active Tetrathiafulvalene-Based Three-Dimensional Covalent Organic Framework with scu Topology for Controllable Charge Transport Unlike two-dimensional (2D) frameworks where conductivity is typically restricted to in-plane transport, scu topology offers three-dimensional (3D) conduction pathways, enhancing bulk conductivity. When integrated with redox-active species like tetrathiafulvalene (TTF), the scu structure promotes electron transfer across the 3D network, enabling tunable conductivity. This study presents the construction of a 3-periodic [8+4]-connected COF, TU-48, adopting a 2-fold interpenetrated scu net, achieved through the integration of a tetratopic D2h-symmetric rectangular TTF structural motif and an octatopic D4h-symmetric quadrangular prism linker, displaying high structural order, well-defined porosity, and tunable electrochemical functionality. The high-connectivity 3D COF configuration optimizes access to redox centers, enabling controlled iodine oxidation and achieving an electrical conductivity of up to 1.8 × 10-4 S cm-1 at 393 K. Enhancing structural connectivity in TTF-bridged 3D covalent lattices, this research fuels innovation in sustainable energy storage solutions and electronics. Tetrathiafulvalene ; Covalent bond ; Redox ; Charge (physics) ; Topology (electrical circuits) ; Materials science ; Chemistry ; Physics ; Engineering ; Electrical engineering ; Organic chemistry ; Quantum mechanics ; Molecule Covalent Organic Framework Applications ; Machine Learning and ELM ; Advanced Memory and Neural Computing