jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: R. Banu | Adea Loxha | Nicole Müller | Stylianos Spyroglou | Erwin Rosenberg | A.E. Palomares | Fernando Rey | Carlo Marini | Noelia Barrabés
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Synergistic effect of ligand–cluster structure and support in gold nanocluster catalysts for selective hydrogenation of alkynes In the field of nanocluster catalysis, it is crucial to understand the interplay of different parameters, such as ligands, support and pretreatment and their effect on the catalytic process. In this study, we chose the selective hydrogenation of phenylacetylene as a model reaction and employed two gold nanoclusters as catalysts, the phosphine protected Au<sub>11</sub> and the thiolate protected Au<sub>25</sub>, each with different binding motifs. They were supported on MgO, Al<sub>2</sub>O<sub>3</sub> and a hydrotalcite (HT), chosen for their different acidity. We found that while in the case of the Au<sub>11</sub> MgO was the preferred support and the pretreatment had a positive impact on the catalysis. For the Au<sub>25</sub> the HT performed best and pretreating had negative effects, indicating that the bonding motif of the ligands and their interaction with the support is crucial for the catalytic process. Using X-ray absorption spectroscopy we could trace these phenomena to changes in the cluster-ligand interface, which seem to impact the stability of the catalysts. Catalysis ; Nanoclusters ; Cluster (spacecraft) ; Ligand (biochemistry) ; Combinatorial chemistry ; Gold cluster ; Chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Computational chemistry ; Electronic structure ; Computer science ; Biochemistry ; Receptor Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Sabrina Grigoletto | Kazem Karami | Iago Maye | Ajay Padunnappattu | S. Ravichandran | Mohammad Wahiduzzaman | Louis Vanduyfhuys | Véronique Van Speybroeck | Matthias Thommes | Joeri F. M. Denayer | Norbert Stock | Guillaume Maurin
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

High-performance hydrophobic MOFs for selective acetone capture under humid conditions A synergistic computational and experimental approach identified CAU-11(Al) as a top-performing adsorbent for selective acetone capture under humid conditions, combining high hydrophobicity and large acetone uptake at low concentrations. Acetone ; Environmental science ; Chemical engineering ; Materials science ; Chemistry ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; Covalent Organic Framework Applications
Authors: Raju K. Chalannavar | Divakar MS | Ravindra B. Malabadi | Avinash A. Kamble | Swathi | Kishore S. Karamchand | Kiran P. Kolkar | Karen Viviana Castaño Coronado | Antônia Neidilê Ribeiro Munhoz | Simuzar S. Mammadova
Source: Global Journal of Engineering and Technology Advances (article, 2025-03-29)
Field: Materials Science — Biomaterials

Plant derived Starch for the Production of Biodegradable Plastic Petroleum-based plastics have hazardous effect on the environment. The non-degradability of conventional plastics has led to the filling of landfill sites, raising water, land pollution, and rapid depletion of fossil resources. One promising solution is the production of starch-blended biodegradable polymers. These polymers are produced from renewable resources such as corn, potato, cassava, jackfruit, rice, wheat, barley and sorghum and have the potential to be biodegradable or compostable. Starch, the main component of these materials, is derived from plants, making it a renewable resource. Starch is a potential biological polymer due to its intrinsic biodegradability, availability, and annual renewability. Glycerol was used as a plasticizer, and it was reported that the addition of citric acid would improve the solubility of starch. In general a combination of starch, vinegar, glycerol and water is used for the preparation of thin films. Glycerol, a a plasticizer increase the polymer’s elongation and enhance processibility by lowering the melting and softening points and viscosity of the melts. However, starch, as a natural component, can introduce challenges in maintaining the structural integrity and durability of the resulting polymer blend. Another concern is the sensitivity of the starch-blended biodegradable polymers to environmental conditions. These materials often exhibit susceptibility to moisture, leading to potential issues of water absorption and subsequent degradation. In near future, there might be a solution for this problems, and starch based bio-plastic can be utilized for the for the food packaging. Biodegradable plastic ; Starch ; Production (economics) ; Agronomy ; Agricultural engineering ; Biology ; Food science ; Materials science ; Engineering ; Composite material ; Economics biodegradable polymer synthesis and properties
Authors: Ying Liu | Yi Huang | Lan Yang | Yu Gao | Zheng Jia | Tingting Liu | Baoling Su | Chuyuan Wang | Lili Jin | Dianbao Zhang
Source: Biomolecules (review, 2025-11-07)
Field: Chemistry — Spectroscopy

The Effects of Counter-Ions on Peptide Structure, Activity, and Applications Peptide drug development has emerged as a prominent area in pharmaceutical research due to its high specificity and therapeutic potential. However, their biological activity, stability, and bioavailability are significantly influenced by interactions with counter-ions, which electrostatically bind to charged residues on peptide surfaces. This review systematically examines the multifaceted roles of counter-ions in modulating peptide structure and function. Counter-ions are classified into organic/inorganic and anionic/cationic categories, with their selection critically impacting peptide solubility, conformational stability, and activity. Inorganic counter-ions could enhance structural integrity, while organic counter-ions could mitigate toxicity risks. Notably, counter-ions can induce secondary structural transitions, directly affecting biological efficacy. Furthermore, counter-ions play pivotal roles in drug delivery systems, including nanoemulsions, self-emulsifying formulations, and lipid-based nanoparticles, where hydrophobic ion pairing improves encapsulation efficiency and oral bioavailability. In chromatography, ion-pairing reagents optimize peptide separation but may compromise mass spectrometry compatibility. Emerging analytical techniques, such as capillary electrophoresis and liquid chromatography-tandem mass spectrometry (LC-MS/MS), enhance counter-ion detection precision, addressing challenges in pharmaceutical quality control. Despite advancements, gaps remain in understanding ion-specific binding mechanisms and long-term safety profiles. This review underscores the necessity of tailoring counter-ion selection to balance efficacy, stability, and biocompatibility. Future research should prioritize elucidating molecular interaction dynamics and developing safer, high-affinity counter-ions to overcome current limitations in peptide drug development. Peptide ; Capillary electrophoresis ; Drug ; Bioavailability ; Drug delivery ; Drug development ; Mass spectrometry Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Chemical and Physical Studies
Authors: Maisara Azad Mat Akhir | Sivakumar Ramakrishnan | M. Mariatti
Source: Polymers for Advanced Technologies (article, 2025-07-01)
Field: Materials Science — Biomaterials

Anti‐Hydrolysis, <scp>UV</scp> Absorber, and Photostabilizer Additives Effect on Degradation of Poly(Butylene Adipate‐ <scp> <i>co</i> </scp> ‐Terephthalate) Biocomposite Film for Mulching Application ABSTRACT The accumulation of polyethylene (PE) plastics has driven agricultural practitioners to adopt biodegradable mulch (BDM) films, with poly(butylene adipate‐ co ‐terephthalate) (PBAT) emerging as a popular choice. Despite its biodegradability, PBAT is susceptible to photodegradation and slow decomposition. This study explores the transformative potential of protective additives (UV absorbers, light stabilizers, and anti‐hydrolysis [AH] agents) in enhancing PBAT biocomposite's resilience. Hindered amine light stabilizer (HALS), carbon black (CB), and AH were incorporated into PBAT/Thermoplastic starch (TPS) biocomposites at concentrations ranging from 0 to 2 wt% to assess their performance under natural weathering and soil burial conditions. Utilizing a design of experiment (DOE) approach, significant findings were revealed: all additives improved tensile properties and mitigated degradation, with AH having the most substantial impact, contributing to the preservation of tensile strength by over 32.8% under natural weathering conditions and 57.3% in soil burial conditions. This research underscores the critical role of AH, HALS, and CB in fortifying PBAT biocomposite films against environmental challenges, marking a significant advancement in the pursuit of durable and sustainable agricultural solutions. Adipate ; Biocomposite ; Materials science ; Degradation (telecommunications) ; Hydrolysis ; Hydrolytic degradation ; Chemical engineering ; Polyester ; Nuclear chemistry ; Polymer chemistry ; Composite material ; Polymer ; Organic chemistry ; Chemistry Nanocomposite Films for Food Packaging ; Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties
Authors: Edis Crnovrsanin | Sourjya Mal | Manuel van Gemmeren
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synthesis of γ-alkylidene lactones <i>via</i> molecular stitching of carboxylic acids and olefins In this study, we describe a direct palladium-catalyzed tandem β-C(sp<sup>3</sup>)-H olefination/lactonization strategy for the one-step synthesis of γ-alkylidene lactones. The reaction is enabled by an <i>N</i>-acyl sulfonamide ligand and utilizes readily available and inexpensive carboxylic acids and styrenes as coupling partners, enabling the efficient construction of structurally diverse γ-alkylidene lactones through the consecutive functionalization of three C-H bonds. Notable highlights include excellent functional group tolerance and derivatization of the resulting γ-alkylidene lactones to obtain various synthetically useful motifs. Image stitching ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Computer science ; Artificial intelligence Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions ; Synthetic Organic Chemistry Methods
Authors: Jinmei Wu | Yi Liu | Jia Xu | Guangzheng Zhang | Quan Xu | Jun Deng | Youxia Liu | Jinquan Li | Heyou Han | Lin‐Lin Bu | Zhiyong Song
Source: Nano Research (article, 2025-06-17)
Field: Materials Science — Materials Chemistry

Synergistic nanozyme-macrophage hybrid system for targeted therapy of acute lung injury Due to its complex pathogenesis involving dysregulated reactive oxygen species (ROS) storms, cytokine hyperactivation and immune cell infiltration, acute lung injury (ALI) presents critical clinical challenges, and conventional therapies often fail to address the dual requirements of precise inflammatory targeting and microenvironment regulation. Herein, we report an intelligent biomimetic nanosystem (CeGM) featuring i) Synergistic catalytic circuits, where hollow CeO₂ nanoenzymes are combined with glycyrrhizic acid (GA) through density functional theory (DFT)-optimized binding configurations, achieving charge redistribution-induced dual-site catalytic activation relative to conventional CeO₂ alone; ii) Pathology-responsive delivery, where macrophage membrane camouflage enables lipopolysaccharide (LPS) recognition and inflammatory chemotaxis, yielding 7.8-fold higher alveolar accumulation than non-coated counterparts in LPS-induced ALI models; iii) Multidimensional immunomodulation, where NLRP3 inflammasome activation (56.20% IL-1β reduction) and M1 macrophage polarization (2.4-fold M2/M1 ratio increase) are concurrently suppressed through GA-mediated NF-κB pathway inhibition and CeO₂-mediated redox homeostasis restoration. This dual-functional nanoplatform demonstrates favourable therapeutic outcomes in mitigating pulmonary edema by clearing ROS (47.20% reduction in ROS levels), neutrophil infiltration (58.16% MPO activity decrease) and cytokine storms (TNF-α reduction of 45.90%), offering a paradigm-shifting strategy for precision nanomedicine in acute inflammatory disorders. Macrophage ; Lung ; Medicine ; Targeted therapy ; Chemistry ; Internal medicine ; Cancer Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Dendrimers and Hyperbranched Polymers
Authors: Xiaohong Yao | Jian Zhang | Chao Long
Source: Catalysts (article, 2025-05-30)
Field: Materials Science — Materials Chemistry

Tailoring Pore Size in Bimetallic Nb-Mn/MCM-41 Catalysts for Enhanced Plasma-Driven Catalytic Oxidation of Toluene This study explored how pore size engineering in Nb-Mn/MCM-41 catalysts affects plasma-catalytic toluene oxidation. Adjusting the pore diameter (2.49–3.98 nm) modulated metal-support interactions and oxygen dynamics, with pore expansion to 3.73 nm (M3) optimizing the Mn4+/(Mn2+ + Mn3+) ratio (XPS: 36.8%), the amount of lattice oxygen species (O2-TPD: 0.222 mmol/g), and crystallite size control (1.5 ± 0.2 nm, TEM). Smaller pores (M1: 2.49 nm) enhanced toluene adsorption but limited active site accessibility, while oversized pores (M4: 3.98 nm) reduced oxygen storage capacity (0.600→0.412 mmol/g). The Nb-Mn/M3 catalyst achieved superior performance with 96.8% toluene conversion, 55.0% CO2 selectivity, and 85.4% carbon balance, while minimizing organic byproducts (GC-MS). Mechanistic studies revealed pore-mediated oxygen storage-transport cycles as critical for decoupling adsorption and oxidation steps. This study reveals fundamental mechanisms linking pore architecture to plasma-catalytic synergy in toluene oxidation, offering critical insights for the systematic design of energy-efficient, plasma-catalytic systems targeting industrial VOCs remediation. Bimetallic strip ; Catalysis ; Toluene ; Chemical engineering ; Materials science ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Cherumannil Femina | Toshiya Yamagami | Norifumi Yamamoto | Reji Thomas | P. K. Sajith
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Theoretical insights into aggregation-induced emission of bis(cyanostyryl)pyrrole derivatives The molecular architecture and the positioning of the cyano group in cyanostilbene derivatives give rise to intriguing variations in their photophysical properties. The present study provides theoretical insights into the contrasting photoluminescence behaviors of bis(cyanostyryl)pyrrole derivatives with different cyano group positions. Using quantum mechanics/molecular mechanics (QM/MM) free energy perturbation methods, we investigated o-DCSP and i-DCSP isomers, which exhibited markedly different fluorescence quantum yields in the solution (<i>Φ</i><sub>f</sub> = 0.0036 <i>vs.</i> 0.43) and aggregated states (<i>Φ</i><sub>f</sub> = 0.15 <i>vs.</i> 0.12). We identified the minimum energy conical intersection (MECI) structures for both isomers, characterized by substantial rotation and pyramidalization of one ethylenic CC bond, and determined the minimum energy path (MEP) connecting the Franck-Condon point to the MECI using the string method. By calculating the free energy profiles along this MEP, we revealed significant differences in energy barriers: o-DCSP showed a low barrier in solution (0.57 eV), which dramatically increased upon aggregation (2.36 eV), explaining its aggregation-induced emission behavior, whereas i-DCSP maintains relatively high barriers in both states (1.40 eV and 1.67 eV), resulting in efficient emission regardless of the environment. These findings establish a quantitative molecular-level understanding of the structure-property relationships in fluorescent materials and provide design principles for developing high-performance luminescent compounds with tailored emission characteristics for specific applications. Pyrrole ; Aggregation-induced emission ; Computational chemistry ; Chemistry ; Group (periodic table) ; Materials science ; Organic chemistry ; Fluorescence ; Physics ; Quantum mechanics Photochemistry and Electron Transfer Studies ; Porphyrin and Phthalocyanine Chemistry ; Organic Chemistry Cycloaddition Reactions
Authors: Faezeh Ghorbanizamani | Hichem Moulahoum
Source: Journal of Coatings Technology and Research (article, 2025-08-18)
Field: Materials Science — Materials Chemistry

MXene-bio composite coatings for advanced sustainable fire retardancy at surfaces and interfaces Abstract MXenes, known for their unique properties and versatility, have garnered massive applications in fields such as energy storage, water purification, and fire-retardancy. However, while highly effective, MXenes raise significant concerns regarding toxicity, environmental impact, and synthesis methods, which often involve hazardous chemicals. In response, incorporating bio-based additives (derived from plant or animal sources) emerges as a promising strategy to enhance MXene effectiveness, mitigate toxicity, and promote sustainable practices. This review explores the synergistic potential of combining MXene with bio-derived materials, including plant-based additives like lignin, cellulose, and soy protein, and animal-based counterparts such as DNA, casein, and chitosan. These combinations have demonstrated significant improvements in flame retardancy, with peak heat release rate (PHRR) reductions of up to 83%, total heat release (THR) reductions of 69%, and total smoke release (TSR) reductions exceeding 85%. Additionally, MXene-bio composites have achieved limiting oxygen index (LOI) values surpassing 45%, highlighting their enhanced thermal stability and self-extinguishing properties. Beyond their fire-retardant benefits, these materials also contribute to a reduced environmental footprint by replacing synthetic additives with biodegradable and renewable components. Additionally, the review addresses critical challenges, such as developing scalable, eco-friendly synthesis methods and navigating regulatory requirements, aiming to provide a comprehensive perspective on advancing MXene-bio composites toward sustainable fire-retardant applications. Graphical abstract Materials science ; Composite number ; Composite material MXene and MAX Phase Materials ; Flame retardant materials and properties ; Advanced Photocatalysis Techniques
Authors: Qizhao Ma | Tao Hu | Yongwang Lin | Jing Li | Jun Huang | Qiong Zhang | Tao Gong | Xuedong Zhou | Lei Lei | Jing Zou | Yuqing Li
Source: Genomics Proteomics & Bioinformatics (article, 2025-08-22)
Field: Materials Science — Materials Chemistry

Crosstalk Between Lysine Lactylation and Acetylation Regulates Lactate Dehydrogenase in <i>Streptococcus mutans</i> Post-translational modifications (PTMs) provide essential fine-tuning of protein functions in response to environmental changes. Among the PTMs, lysine acetylation (Kac) and the recently identified lysine lactylation (Kla) play crucial roles in metabolic regulation considering that lactate and acetyl-CoA (Ac-CoA) are generated from pyruvate as the outlet of glycolysis. However, their crosstalk and regulatory mechanisms remain largely unknown, particularly in prokaryotes. Herein, we investigated the intricate interrelation between Kla and Kac in the cariogenic bacterium Streptococcus mutans, a prolific producer of lactate. We conducted a comprehensive profiling of Kla and Kac, observing their wide distribution in glycolytic enzymes. Lactate dehydrogenase (LDH), the terminal enzyme of glycolysis, exhibited dynamic Kla and Kac shifts in line with glycolytic intermediates, where the ratio of Kla to Kac denotes the metabolic influx. Furthermore, ActA was pinpointed as a dual-function acyltransferase catalyzing the Kla and Kac of LDH, both negatively regulating its enzymatic activity. Importantly, the study identifies lysine 307 (K307) on LDH as a critical site, with its acylation significantly altering LDH activity, thereby lactate production and bacterial growth. Our insights into the metabolic regulation mediated by Kla and Kac contribute to the understanding of the metabolism-PTM-metabolism feedback loop, allowing bacteria to fine-tune their metabolism based on the availability of metabolic intermediates. Glycolysis ; Lysine ; Biochemistry ; Crosstalk ; Lactate dehydrogenase ; Acetylation ; Metabolism ; Metabolic pathway ; Enzyme ; NAD+ kinase ; Bacteria ; Dehydrogenase ; Biology ; Streptococcus mutans ; Chemistry ; Amino acid ; Genetics Enzyme Structure and Function ; Oral microbiology and periodontitis research ; Biochemical and Molecular Research
Authors: S. K. Kulkarni | Marie‐Christine Reuvers | André Wutzler | Tim Brepols | Stefanie Reese | Michael Johlitz | Alexander Lion
Source: Journal of Applied Polymer Science (article, 2025-08-23)
Field: Materials Science — Polymers and Plastics

Viscoelastic Behavior of Polyamide 6– <scp>COC</scp> Blends: Role of Crystallinity and Frequency‐Domain Modeling ABSTRACT The mechanical performance of semicrystalline thermoplastics like polyamide 6 (PA6) is strongly influenced by crystallinity, which poses challenges for consistent viscoelastic characterization, especially at elevated temperatures. This study addresses this issue by exploring immiscible blends of PA6 and amorphous cyclic olefin copolymer (COC) as a novel approach to systematically tailor crystallinity without relying on thermal annealing, thereby avoiding cold crystallization during mechanical testing. Blends with varying crystallinity were prepared via melt blending and characterized using scanning electron microscopy (SEM), differential scanning calorimetry (DSC), and dynamic mechanical analysis (DMA) across wide temperature and frequency ranges. To extend the measured data and identify relaxation spectra, time–temperature superposition (TTS) was applied and master curves were constructed. Shift factors were modeled using both the Williams–Landel–Ferry (WLF) equation and a custom polynomial fit, enabling reliable extrapolation across the entire experimental temperature spectrum. The viscoelastic behavior was quantitatively described using a Generalized Maxwell Model (GMM) with parameters fitted via nonlinear optimization. The resulting model accurately captures the viscoelastic behavior of the blends over several frequency decades. This work establishes a comprehensive experimental and modeling framework to describe the thermomechanical performance of PA6 as a function of crystallinity; thereby supporting its application in temperature‐ and frequency‐sensitive environments. Crystallinity ; Viscoelasticity ; Polyamide ; Materials science ; Composite material ; Domain (mathematical analysis) ; Chemical engineering ; Polymer chemistry ; Polymer science ; Engineering ; Mathematics Polymer crystallization and properties ; Polymer Nanocomposites and Properties ; Epoxy Resin Curing Processes