jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gustavo Wander Streit | Rafael Bernardino Rodrigues da Silva Taques | Guillermo F. Barreto | Fabiano Vargas Pereira | Gilson DeFreitas‐Silva | Thiago Teixeira Tasso
Source: Photochemistry and Photobiology (article, 2025-05-21)
Field: Materials Science — Materials Chemistry

Enhanced fluorescence emission or singlet oxygen production of cationic porphyrazines and porphyrins through combination with carbon dots A cationic porphyrin and porphyrazine with the 3-ethylpyridyl substituent (H<sub>2</sub>P and H<sub>2</sub>Pz) and their respective zinc complexes (ZnP and ZnPz) were assembled to a carbon dot (CD) synthesized from citric acid and ammonium citrate. A titration was performed using a fluorescence spectrophotometer to determine the stoichiometric ratio at which the maximum interaction between the substances occurs, as well as the Stern-Volmer constant and intrinsic binding constant. The combination between CD and porphyrins or porphyrazines was confirmed using UV-VIS absorption spectroscopy, fluorescence emission, zeta potential, and Diffusion-Ordered NMR Spectroscopy (DOSY). It was observed that after combination, there is a decline in the absorption of porphyrin derivatives, a variation in the emission of porphyrazines, a subtle increase in the zeta potential compared to the isolated CD particles, and a variation in the translational diffusion coefficient. It was also found that upon combination with the CD, changes in the photophysical properties of the macrocycles occur, for example, the fluorescence quantum yield of H<sub>2</sub>Pz increases from 0.81 ± 0.03% to 1.97 ± 0.05% while the singlet oxygen quantum yield of H<sub>2</sub>P increases ca. 70%. These results exemplify the capacity of CD to boost some properties of photosensitizers that are key for photodynamic therapy applications. Singlet oxygen ; Chemistry ; Quantum yield ; Photochemistry ; Cationic polymerization ; Fluorescence ; Porphyrazine ; Zeta potential ; Porphyrin ; Absorption (acoustics) ; Fluorescence spectroscopy ; Oxygen ; Organic chemistry ; Materials science ; Nanoparticle ; Nanotechnology Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry
Authors: Nidhi Kapil | Marc‐Olivier Coppens
Source: Chemistry - A European Journal (review, 2025-08-25)
Field: Materials Science — Materials Chemistry

Advances in the Hydroperoxidation of Propylene to Propylene Oxide (HOPO): from <i>Nanoscale</i> to <i>Mesoscale</i> and <i>Macroscale</i> Hydroperoxidation of propylene to propylene oxide (HOPO) using H<sub>2</sub> and O<sub>2</sub> offers several advantages over commercial methods such as the chlorohydrin process and the hydroperoxide process. This review presents a comprehensive exploration of the advancements in the HOPO, with a focus on catalyst development and reactor engineering. Various catalyst synthesis strategies, including the modulation of gold nanoparticle (AuNP) size, role, and types of support, and the potential of bimetallic nanoparticles are discussed. The catalytic properties of nickel and the reaction mechanism involved in the epoxidation are also presented. These strategies offer promising pathways to enhance catalyst stability, selectivity, and overall performance. Additionally, this article highlights the critical role of reactor engineering, showcasing the significance of different reactor configurations and feed concentrations enabling higher reactant concentrations that avert explosions. The review identifies key challenges and opportunities across different scales-nanoscale, mesoscale, and macroscale - with the aim to provide valuable insights and guidance for future advancements in the field of propylene epoxidation. Propylene oxide ; Catalysis ; Bimetallic strip ; Materials science ; Nanoscopic scale ; Nanotechnology ; Nanoparticle ; Oxide ; Chemical engineering ; Chemistry ; Polymer ; Organic chemistry ; Composite material ; Engineering ; Metallurgy Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Maria Marinescu | Christina Zãlaru
Source: Pharmaceuticals (review, 2025-08-19)
Field: Chemistry — Organic Chemistry

Benzimidazole–Pyrimidine Hybrids: Synthesis and Medicinal Properties <b>Background</b>: Heterocyclic compounds represent a key class of compounds in medicinal chemistry. Both benzimidazoles and pyrimidines are essential heterocycles in medicinal chemistry, with various therapeutic properties. Recent literature presents a series of hybrid heterocyclic compounds, as their medicinal properties are generally improved compared to those of single heterocyclic rings. <b>Methods</b>: A literature search was conducted across relevant scientific literature from peer-reviewed sources, using keywords, including "benzimidazole", "pyrimidine", "Biginelli", "benzimidazole-pyrimidine hybrids", "anticancer", "antiviral", "antimicrobial", and "anti-inflammatory". <b>Results</b>: In this review, benzimidazole-pyrimidine hybrids are reported as anticancer, antimicrobial, antiviral, anti-inflammatory, analgesic, antiulcer, antidepressant, anti-Alzheimer's, or antioxidant agents, with activities even better than those of existing drugs. The IC<sub>50</sub> values for these anticancer hybrids are in the nanomolar range, which signifies potent anticancer agents. It can be mentioned here that the anticancer hybrid Abemaciclib, as a CDK4/6 inhibitor for the treatment of certain types of breast cancer, was approved in 2017. The antimicrobial activity of these hybrids proved especially potent against a broad variety of infections, with MIC values in the range of µM or even nM. Moreover, these hybrids exhibited good antiviral properties against SARS-CoV-2, HIV-1, and the hepatitis C virus. The hybrids also functioned as JAK3 inhibitors, COX-1 inhibitors, and MAO-A inhibitors. <b>Conclusions</b>: This review presents synthesis methods of benzimidazole-pyrimidine hybrids, their medicinal properties, and SAR studies reported in the last 20 years. For almost every therapeutic activity, SAR studies have revealed the essential presence of a substituent on the aromatic rings or between the two benzimidazole and pyrimidine nuclei. Benzimidazole ; Pyrimidine ; Hybrid ; Pharmacology ; Computational biology ; Medicine ; Chemistry ; Biology ; Stereochemistry ; Botany ; Organic chemistry Synthesis and biological activity ; Quinazolinone synthesis and applications ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Shuyan Duan | Zhaoyi Wei | Yushan Wei | Xue Cai | Yixuan Liu | Rong Fan
Source: Biology (article, 2025-10-11)
Field: Materials Science — Materials Chemistry

The Esterase Gs Derived from Geobacillus sp. JM6 Exhibits Hydrolytic Activity on the PET Model Substrates The continuous increase in demand for polyethylene terephthalate (PET) has drawn global attention to the significant environmental pollution caused by the degradation of PET plastics. Exploring new PET-degrading enzymes is essential for enhancing the degradation efficiency of PET, and esterases and lipases with plastic degradation capabilities have become a focal point of research. In this study, we utilized the ultra-efficient mutant FASTase of the PET-degrading enzyme <i>Is</i>PETase, derived from <i>Ideonella sakaiensis</i>, as a positive control, based on the similarity in enzyme activity and substrate. We investigated the PET model substrate degradation activities of the esterase Gs and lipase GI, both derived from <i>Bacillus</i> spp., as well as the lipase CAI derived from <i>Pseudomonas</i> spp. The results indicated that Gs exhibited excellent bis(2-hydroxyethyl) terephthalate (BHET) degradation activity; however, Gs demonstrated a lack of thermal stability when hydrolyzing BHET. Molecular docking analyses were conducted to identify the key amino acids involved in the degradation of BHET by Gs from a structural perspective. At the same time, GI and CAI showed no BHET degradation activity. The combination of Gs and the mono-2-hydroxyethyl terephthalate (MHET) hydrolase, MHETase, can completely hydrolyze BHET, and Gs also exhibited degradation activity against the PET model substrate bis(benzyloxyethyl) terephthalate and PET nanoparticles. Given the structural similarity between PET hydrolase LCC-ICCG and Gs, this study provides new enzyme resources for advancing the efficient biological enzymatic degradation of PET plastics. Esterase ; Polyethylene terephthalate ; Lipase ; Hydrolysis ; Hydrolase ; Enzyme ; Degradation (telecommunications) ; Substrate (aquarium) Enzyme Structure and Function ; Metabolomics and Mass Spectrometry Studies ; Protein Structure and Dynamics
Authors: Sofia Kakalejčíková | Yaroslav Bazeľ | Mária Drábiková | Maksym Fizer
Source: Molecules (article, 2025-08-10)
Field: Chemistry — Analytical Chemistry

Fluorimetric Determination of Eosin Y in Water Samples and Drinks Using Deep Eutectic Solvent-Based Liquid-Phase Microextraction An environmentally friendly and highly sensitive analytical method for the determination of the dye Eosin Y (EY) was developed utilizing vortex-assisted liquid-liquid microextraction based on deep eutectic solvents (DESs), combined with fluorescence detection (LPME-FLD). The extraction efficiencies of conventional solvents and various DES systems, composed of tetrabutylammonium bromide (TBAB) and alcohols (hexanol, octanol, and decanol) in different ratios, were systematically compared. DFT calculations provided insights into the most stable forms of EY in solvents of varying polarity. Theoretical Hansen solubility parameters and the COSMO-RS solvation model were applied to assess extraction efficiency. Hansen parameters were obtained via semiempirical PM7 calculations, while BP86/def2-TZVPD DFT computations were employed within the openCOSMO-RS framework. The developed method exhibited a linear calibration range between 0.1 and 130 µg·L<sup>-1</sup>, with a high correlation coefficient (R<sup>2</sup> = 0.9982). The limit of detection (LOD) was established at 0.028 µg·L<sup>-1</sup>. Method precision and repeatability were confirmed over two days, with relative standard deviations (RSDs) ranging from 1.1% to 2.7% and with recoveries between 99.0% and 106.2%. The proposed analytical approach was successfully applied to the determination of EY in real water samples, demonstrating both its practical applicability and alignment with green chemistry principles. Eosin Y ; Repeatability ; Chemistry ; Solvation ; Detection limit ; Extraction (chemistry) ; Deep eutectic solvent ; Analytical Chemistry (journal) ; Eutectic system ; Solvent ; Chromatography ; Cyanine ; COSMO-RS ; Solubility ; Fluorescence ; Ionic liquid ; Organic chemistry Analytical chemistry methods development ; Advanced biosensing and bioanalysis techniques ; Occupational exposure and asthma
Authors: Hanim Zuhrotul Amanah | Yumna Fauzia Rahmannisa | Reza Adhitama Putra Hernanda | Hoonsoo Lee | Nadya Hafidzatun Nisa | Rizki Maftukhah | Rudiati Evi Masithoh
Source: Trends in Sciences (article, 2025-03-25)
Field: Chemistry — Analytical Chemistry

Support Vector Machine Coupled with Modular Visible-Near Infrared Spectroscopy for Chili (Capsicum annuum) Seed Viability Discrimination This work investigated the performance of spectroscopic data in conjunction with a Gaussian support vector machine (SVM) for non-destructive discrimination of chili pepper (CP) seed viability. This present study also involved 2 wavelength selection methods, namely variable important in projection (VIP) and backward PLS (bPLS), which were realized and examined. The spectra data of CP seeds were collected at 2 regions: Visible-near infrared (Vis/NIR, 400 - 1000 nm) and shortwave near-infrared (SWNIR, 1000 - 1700 nm). The individual and mixed (generalized) discrimination models were then examined. This study demonstrated that a generalized model with effective Vis/NIR wavelengths through VIP achieved the optimum discrimination prediction accuracy (97.22 %). Thus, our findings successfully provided a general calibration model in a non-destructive way to discriminate CP seed viability. Our findings hold promises for practical implementation in the seed industry. HIGHLIGHTS Vis/NIR spectroscopy was used to discriminate the chili seed viability. Gaussian SVM produced 97.22 % accuracy. VIP method significantly reduced the number of wavelengths. GRAPHICAL ABSTRACT Capsicum annuum ; Modular design ; Chili pepper ; Spectroscopy ; Infrared ; Near-infrared spectroscopy ; Horticulture ; Computer science ; Physics ; Biology ; Optics ; Operating system ; Pepper Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; GABA and Rice Research
Authors: Emilio García Méndez | Rocío Semino
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Thermodynamic insights into the self-assembly of zeolitic imidazolate frameworks from computer simulations New metal-organic frameworks (MOFs) are periodically synthesized all over the world due to the wide range of societally and environmentally relevant applications they possess. However, the mechanisms and thermodynamics associated with MOF self-assembly are poorly understood because of the difficulties in studying such a multi-scale process with molecular-level resolution. In this work, we performed well-tempered metadynamics simulations of the early nucleation and late growth steps of the self-assembly of ZIF-4 using a partially reactive force field. We found that the formation of building blocks is a complex, multi-step process that involves changes in the coordination of the metal ion. Saturating the ligand coordination of a metal ion is more energetically favorable during growth than during early formation of building blocks. The addition of a fourth ligand is less exergonic than it is for the first three and the associated free energy is highly dependent on the local environment of the undercoordinated metal ion. The stability of this bond depends on the strength of the solvent-metal ion interaction. Incorporating a ligand to a ZIF-1 crystal is less favorable compared to the more stable ZIF-4 polymorph. Milder differences were found when comparing the growth of (100), (010) and (001) ZIF-4 surfaces. Zeolitic imidazolate framework ; Imidazolate ; Metal-organic framework ; Materials science ; Chemistry ; Nanotechnology ; Physical chemistry ; Adsorption ; Inorganic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Covalent Organic Framework Applications
Authors: Huixing Zhang | Xiaolong Fang | Xiaowen Qi | Chaoran Sun | Zhangyin Zhai | Longze Chen | He Wang | Qian Hu | Hongtao Cui | Meiyan Qiu
Source: Nanomaterials (article, 2025-07-08)
Field: Materials Science — Surfaces, Coatings and Films

Superhydrophilic Antifog Glass and Quartz Induced by Plasma Treatment in Air Fogging on glass poses a severe challenge in daily life, potentially even becoming life-threatening during driving and surgery; therefore there is a need for antifog surface structures. Fabricating superhydrophilic surfaces has been one of the major solutions to the challenge. Conventional direct thermal annealing glass in a furnace at 900 K for 2 h led to superhydrophicity but failed to produce superhydrophilicity on quartz. Meanwhile, it degraded transmission and was low throughput. This study developed a programmed fast plasma treatment of planar soda-lime glass and quartz in air, applied for only a few seconds, that was able to fabricate superhydrophilic surfaces. The process led to a 0° contact angle without sacrificing transmission, a result unreported before. The plasma treatment covered a whole 30 × 30 cm<sup>2</sup> substrate in only approximately 5 s, resulting in superhydrophilicity, which has rarely been reported before. This simple yet controllable process has great potential for further scale-up and practical applications. Superhydrophilicity ; Materials science ; Quartz ; Flat glass ; Annealing (glass) ; Soda-lime glass ; Contact angle ; Nanotechnology ; Composite material Surface Modification and Superhydrophobicity ; Aerogels and thermal insulation ; Advanced Sensor and Energy Harvesting Materials
Authors: Suryapratap Ray | Chitra Jangid | Srihari Supreethee | K. F. Gracy Anu | Sonal Pathak | Pooja Chavan | Rahul Vashishth
Source: Discover Applied Sciences (article, 2025-05-14)
Field: Chemistry — Analytical Chemistry

Advancements in toxic elements extraction for enhanced instrumental profiling Technology advancements so far have shown an accelerated and significant track record towards one of the major goals of current society i.e., sustainable development. Adding new technology and upgrading the existing ones are the two important ways to achieve the same. Considering the current environmental situation, food safety aspects to provide a healthy way to living beings is important in order to maintain the balance in the ecosystem. The pollution level spike is no longer a threat, it became an adverse situation that the scientific community talked about years back. Monitoring pollutant levels and conducting research on next-generation solutions is the utmost priority of current environmentalists, food scientists, and associate authorities. One such pollutant is the group of toxic elements (Cd, Pb, Cr, Hg, Sr, etc.). Optimizing extraction and analytical techniques is a crucial aspect when it comes to accurate, reliable, and timely updation of contaminant levels in various geographical areas, food, and water etc. The current review discussed various techniques for analyte preparation techniques aligning with the AAS, ICP-MS/OES, and other hyphenated techniques-based analysis. The need for such optimized technology adaptation, novel applications in recent years, and the future scope have been critically reviewed. The findings suggest that continued advancements in analytical methodologies are imperative for enhancing detection accuracy, improving regulatory compliance, and mitigating the impact of toxic elements contamination on public health and the environment. Continued improvements in analytical methodologies will be essential for enhancing detection accuracy, strengthening regulatory frameworks, and mitigating the impact of toxic elements contamination on public health and the environment. Policymakers should prioritize investment in sustainable extraction technologies, enforce stricter contamination thresholds, and support research on innovative detection methods to ensure long-term environmental and health safety. Profiling (computer programming) ; Computer science Analytical chemistry methods development ; Geochemistry and Geologic Mapping ; Electrochemical Analysis and Applications
Authors: Xiaoqiong Wang | Y. Wang | Guangyu Li | Wenming Jiang | Jun Wang | Xin Kang | Qingliang Zeng | Shan Yao | Pingkun Yao
Source: Materials (review, 2025-06-26)
Field: Materials Science — Materials Chemistry

Review of Molecular Dynamics Simulation of Bimetallic Interfacial Behavior Bimetals have broad application prospects in many fields due to the combination of the performance characteristics of the two materials, but weak interface bonding limits their promotion and application. Therefore, studying the interfacial behavior to achieve bimetallic strengthening is the focus of this field. However, it is often difficult or costly to visually observe the interfacial behavior using traditional experimental methods. Molecular dynamics (MD) is an advanced microscopic simulation method that can conveniently, rapidly, accurately and intuitively study the diffusion and mechanical behavior at the bimetallic interfaces, providing a powerful tool and theoretical guidance to reveal the nature of interfacial bonding and the strengthening mechanism. This paper summarizes the research progress on molecular dynamics in the bimetallic formation process and mechanical behavior, including Al/Cu, Al/Mg, Al/Ni, Al/Ti, Al/Fe, Cu/Ni, and Fe/Cu. In addition, the future development direction is outlined to provide theoretical basis and experimental guidance for further exploring the formation process and performance enhancement of the bimetallic interfaces. Bimetallic strip ; Molecular dynamics ; Materials science ; Diffusion ; Nanotechnology ; Process (computing) ; Interface (matter) ; Field (mathematics) ; Chemical physics ; Computer science ; Metallurgy ; Computational chemistry ; Composite material ; Chemistry ; Thermodynamics ; Metal ; Physics Microstructure and mechanical properties ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties
Authors: Hailemariam Assefa | S. Subramaniam
Source: Scientific Reports (article, 2025-09-30)
Field: Materials Science — Materials Chemistry

Polyaniline-functionalized Nb2CTx Mxene composites for effective Cr(VI) adsorption from wastewater In this study Nb<sub>2</sub>CT<sub>x</sub>/PANI nanocomposite was reported for the adsorption of Cr(VI) from contaminated water samples for the first time. The unique structure of Nb<sub>2</sub>CT<sub>x</sub> Mxene, combined with the conductive and adsorptive properties of polyaniline (PANI), forms a high-surface-area composite with enhanced affinity for Cr(VI) ions. The synthesized nanocomposite was characterized by using different techniques XRD, FTIR, BET, SEM-EDX, XPS and Raman spectroscopy. Influence of various parameters such as pH, dosage, and initial ion concentration on adsorption were also studied. Adsorption experiments demonstrate that Nb<sub>2</sub>CT<sub>x</sub>/PANI exhibits a high adsorption capacity, achieving a maximum Cr(VI)removal efficiency of 468.35 mg/g. Freundlich model is used to describe the experimental data of the adsorption system, where the calculated values of q<sub>max</sub> agree with the experimental data, with a reasonable determination coefficient (R<sup>2</sup> = 0.876). The Nb<sub>2</sub>CT<sub>x</sub>/PANI MXene showed effective adsorption of Cr(VI)ions via multilayer adsorption, the mechanism involves electrostatic attraction, ion exchange, hydrogen bonding, surface complexation, and reduction. This study highlights the synergistic effect of Nb<sub>2</sub>CT<sub>x</sub> Mxene and PANI in developing high-performance adsorbents for heavy metal removal, offering a promising approach for environmental remediation. Adsorption ; Nanocomposite ; Freundlich equation ; Polyaniline ; X-ray photoelectron spectroscopy ; Composite number ; Raman spectroscopy ; Wastewater MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Conducting polymers and applications