jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ismail Md. Rasib | Mohd Jumain Jalil | Nabisab Mujawar Mubarak | Intan Suhada Azmi
Source: Scientific Reports (article, 2025-01-02)
Field: Chemistry — Organic Chemistry

Hybrid in-situ and ex-situ hydrolysis of catalytic epoxidation neem oil via a peracid mechanism The depletion of oil reserves and their price and availability volatility raise researchers' concerns about renewable resources for epoxidized material. This study aims to produce in situ and ex-situ hydrolyzed dihydroxy stearic acid via the epoxidation of neem oil. Epoxidized neem oil was synthesized using in situ-generated performic acid. The Taguchi method was employed to optimize hydrolysis, aiming for maximum production of dihydroxystearic acid. The Taguchi method's signal-to-noise (S/N) ratio analysis identified optimal conditions for producing dihydroxy stearic acid with a maximum hydroxyl value of 129.4 mg KOH/g: (1) water/neem oil molar ratio of 2:1, (2) water addition time of 90 min, and (3) reaction stop time of 120 min. ANOVA revealed the significant order of parameters as reaction stop time > water addition time > water/neem oil molar ratio. Lastly, a mathematical model was developed using MATLAB, applying the fourth-order Runge-Kutta method and simulated annealing optimization to determine the best-fitting kinetic model. This research aids in transforming neem oil into a value-added product, reduces petroleum dependence, and provides key insights into reaction kinetics for industrial applications. In situ ; Hydrolysis ; Catalysis ; Mechanism (biology) ; Chemistry ; Combinatorial chemistry ; Biochemistry ; Organic chemistry ; Physics Organic Chemistry Cycloaddition Reactions ; Catalysis and Hydrodesulfurization Studies ; Synthetic Organic Chemistry Methods
Authors: George G. Njema | Abderrahmane Elmelouky | Edson L. Meyer | Nassima Riouchi | Joshua K. Kibet
Source: Global Challenges (article, 2025-08-19)
Field: Materials Science — Polymers and Plastics

Pioneering an Innovative Eco‐Friendly N719 Dye‐Sensitized Solar Cell through Modelling and Impedance Spectroscopy Analysis for Energy Sustainability Dye-sensitized solar cells (DSSC) have received significant interest in the photovoltaic technology because of their eco-friendly nature, affordability and flexibility. Here, this work presents a DSSC of the configuration; FTO/WO<sub>3</sub>/N719 Dye/GO/C with performance metrics - open-circuit voltage (V<sub>oc</sub>) of 1.1055 V, short-circuit current density (J<sub>sc</sub>) of 22.23 mA cm<sup>-</sup> <sup>2</sup>, a fill factor (FF) of 84.65%, and a remarkable power conversion efficiency (PCE) of 20.80%. The study utilizes a wide frequency range of 10<sup>-3</sup> to 10<sup>10</sup> Hz to examine charge transport dynamics and evaluate the electrochemical performance of the model cell. Impedance spectroscopy investigates both complex electrical impedance (Z*) and electric modulus (M*) to provide critical insights into ionic transport, charge recombination, ion migration and diffusion mechanisms within the cell. A model equivalent circuit is developed and theoretically validated by fitting experimental alternating current (AC) data to theoretical predictions, allowing the extraction of characteristic time constants for various processes. The results highlight that efficient ion conduction and rapid electron diffusion are essential for optimizing charge collection and minimizing recombination losses. Further, the study emphasizes the critical role of both series and shunt resistances across low- and high-frequency domains, establishing a strong correlation between time constant behavior and overall device efficiency. Sustainability ; Dielectric spectroscopy ; Dye-sensitized solar cell ; Environmentally friendly ; Spectroscopy ; Solar cell ; Materials science ; Engineering physics ; Solar energy ; Sustainable energy ; Photovoltaic system ; Nanotechnology ; Renewable energy ; Chemistry ; Optoelectronics ; Engineering ; Physics ; Electrical engineering ; Physical chemistry Conducting polymers and applications ; Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films
Authors: В. В. Марченков | А. А. Семянникова | E. D. Chernov | A. V. Lukoyanov | V. Yu. Irkhin | Yulia A. Perevozchikova | Е. Б. Марченкова
Source: Solid State Sciences (article, 2025-12-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Co2MnZ (Z = Al, Si, Ga, Ge, Sn) Heusler alloys as candidate materials for spintronic and microelectronic applications: Electronic structure, transport, and magnetism Spintronics ; Magnetization ; Ferromagnetism ; Magnetism ; Fermi level ; Heusler compound ; Electronic structure ; Fermi energy ; Spin polarization Heusler alloys: electronic and magnetic properties ; MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research
Authors: Klara Bonneau | Jonas Lederer | Clark Templeton | David Rosenberger | Lorenzo Giambagli | Klaus-Robert Müller | Cecilia Clementi
Source: Nature Communications (article, 2025-11-10)
Field: Materials Science — Materials Chemistry

Peering inside the black box by learning the relevance of many-body functions in neural network potentials Machine learned potentials based on artificial neural networks are becoming a popular tool to define an effective energy model for complex systems, either incorporating electronic structure effects at the atomistic resolution, or effectively renormalizing part of the atomistic degrees of freedom at a coarse-grained resolution. One main criticism regarding neural network potentials is that their inferred energy is less interpretable than in traditional approaches, which use simpler and more transparent functional forms. Here we address this problem by extending tools recently proposed in the nascent field of explainable artificial intelligence to coarse-grained potentials based on graph neural networks. With these tools, neural network potentials can be practically decomposed into n-body interactions, providing a human understandable interpretation without compromising predictive power. We demonstrate the approach on three different coarse-grained systems including two fluids (methane and water) and the protein NTL9. The obtained interpretations suggest that well-trained neural network potentials learn physical interactions, which are consistent with fundamental principles. Artificial neural network ; Relevance (law) ; Black box ; Peering ; Field (mathematics) ; Degrees of freedom (physics and chemistry) ; Energy (signal processing) Machine Learning in Materials Science ; Quantum many-body systems ; Block Copolymer Self-Assembly
Authors: Rama Rao Nadendla | U Mohan Chandu | KRS Sambasiva Rao
Source: Indian Journal of Biochemistry and Biophysics (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Biohybrid molecules: Integrating natural and synthetic components for advanced biochemical applications Biohybrid molecules, a fusion of natural and synthetic components, represent a significant leap in biochemical technology. These innovative molecules harness the unique properties of both their natural and synthetic constituents, enabling new possibilities in advanced biochemical applications. The integration of biological and artificial elements offers enhanced functionality, stability, and versatility, paving the way for groundbreaking advancements in areas such as drug delivery, diagnostics, and bioengineering. This approach not only bridges the gap between biology and chemistry but also opens up new frontiers in the development of smart, responsive systems tailored for specific biomedical purposes. This could revolutionize regenerative medicine, offering new hope for patients in need of transplants or tissue repairs. The development of biohybrid molecules is still in its early stages, but the promise they hold is immense. As technology advances and our understanding of molecular interactions deepens, the potential for biohybrids to transform healthcare, environmental science, and even industrial processes becomes increasingly tangible. There is significant potential for future research to unlock these possibilities, where the boundaries between natural and synthetic components are seamlessly integratedfor the betterment of society. Natural (archaeology) ; Nanotechnology ; Computer science ; Biochemical engineering ; Engineering ; Materials science ; Biology Carbohydrate Chemistry and Synthesis ; Enzyme Catalysis and Immobilization
Authors: Jiaxin Wu | Youhong Zhang
Source: International Journal of Biology and Life Sciences (review, 2025-04-29)
Field: Chemistry — Analytical Chemistry

A Review of Computer Simulation-Assisted Molecularly Imprinted Polymers Molecularly imprinted polymers(MIPs) are synthesized using molecular imprinting technology(MIT) to achieve specific recognition and selective adsorption of template molecules and their analogs. Optimizing the polymerization conditions can significantly enhance their recognition capabilities. However, relying solely on experimental methods for this optimization is resource-intensive and laborious. Computational simulation offers a more convenient, environmentally friendly, and accurate alternative. This paper reviews recent advancements in computational simulation and software used in MIP development, explains the mechanism of molecular bond formation through the analysis of molecular orbital theory and simulation results, and concludes with a prospective look on the need for computational simulation to drive the development of MIT, and the important role of computer simulation in mitigating potential pressures on ecosystems by replacing experiments. Molecularly imprinted polymer ; Computer science ; Chemistry ; Organic chemistry Analytical chemistry methods development
Authors: Rocío Díaz‐Puertas | Francisco Javier Álvarez‐Martínez | Enrique Fernández Rodríguez | Fernando Borrás | Artur J. M. Valente | J.A. Paixão | Alberto Falcó | Ricardo Mallavia
Source: Bioinorganic Chemistry and Applications (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

An Innovative Approach Based on the Green Synthesis of Silver Nanoparticles Using Pomegranate Peel Extract for Antibacterial Purposes This study describes a green synthesis method for silver nanoparticles (AgNPs) using autochthonous "Mollar de Elche" pomegranate peel extract and optimized through a Python-programmed Box-Behnken design (BBD) created specifically for the work. The bioactive compounds in pomegranate, particularly punicalagin, serve as effective reducing and stabilizing agents. BBD was used to analyze the effects of dependent variables such as silver nitrate concentration, pomegranate extract concentration, and temperature on responses such as hydrodynamic diameter, polydispersity index, and zeta potential, minimizing experimental trials and highlighting variable interactions. Optimal conditions were experimentally validated and agreed well with the predicted values. The optimized AgNPs were characterized via ultraviolet-visible spectrophotometry, Fourier transform infrared spectroscopy, X-ray diffraction, and field emission scanning electron microscopy. These AgNPs demonstrated substantial antibacterial activity against <i>Escherichia coli</i> and <i>Staphylococcus aureus</i>. Furthermore, the AgNPs were incorporated into nanofibrous scaffolds as a proof of concept for potential biomedical applications, where their antibacterial activity was partially retained postincorporation. This study highlights the potential of pomegranate extract as a sustainable medium for AgNP synthesis with promising antibacterial applications and the ability of the BBD as a useful tool for efficient optimization of multivariable processes, including the synthesis of nanomaterials. Chemistry ; Silver nanoparticle ; Antibacterial activity ; Nanotechnology ; Nanoparticle ; Traditional medicine ; Bacteria ; Biology ; Materials science Nanoparticles: synthesis and applications ; Pomegranate: compositions and health benefits ; Water and Wastewater Treatment
Authors: Siavash Iravani | Atefeh Zarepour | Arezoo Khosravi | Ali Zarrabi | Ehsan Nazarzadeh Zare‬ | Rajender S. Varma | Pooyan Makvandi
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

MXenes for exosome detection: a new frontier in biomolecular analysis This review highlights how MXenes and their composites enhance exosome detection, enabling faster and more accurate disease diagnosis through advanced biosensors. MXenes ; Exosome ; Computational biology ; Frontier ; Nanotechnology ; Biology ; Microvesicles ; Geography ; Genetics ; Materials science ; microRNA MXene and MAX Phase Materials ; Advanced biosensing and bioanalysis techniques ; 2D Materials and Applications
Authors: Michael Häusler | Raphael Wilhelmer | Rahulkumar Jagdishbhai Sinojiya | Olga Stamati | Julie Villanova | Christoph Stangl | Stefan Koller | Roland Brunner
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Surfaces, Coatings and Films

GenAI-enhanced 4D nano-tomography for advanced battery microstructure analysis In situ imaging is essential to understand the dynamic microstructure evolution within battery materials upon electrochemical loading, however, challenges arise in maintaining high contrast while also preserving a wide field-of-view. Microstructure ; Nano- ; Battery (electricity) ; Materials science ; Nanotechnology ; Metallurgy ; Composite material ; Physics Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Integrated Circuits and Semiconductor Failure Analysis
Authors: Heyuan Niu | Haipeng Du | Zhe Ji | LI Xiao-ping | Wanyi Xiao | Anqi He | Ping Yu | Gang Liu
Source: Discover Oncology (article, 2025-06-01)
Field: Chemistry — Inorganic Chemistry

Global trends and characteristics of metal–organic frameworks in cancer research: a machine-learning-based bibliometric analysis This study provides a comprehensive overview of the research landscape on MOFs in cancer treatment, offering insights into key trends and future directions, particularly in drug delivery and disease-specific applications. Data science ; Computer science ; Artificial intelligence Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Advanced Nanomaterials in Catalysis
Authors: Yingze Hou | Can Zhu | Zhean Shen | Yongan Xu | Shiwei Zhou | Xianchun Zhou
Source: International Journal of Nanomedicine (review, 2025-12-01)
Field: Materials Science — Materials Chemistry

Carbon Nanomaterials in Biomedicine: Opportunities and Toxicological Concerns Carbon nanomaterials have garnered significant interest from researchers ac<i>ROS</i>s various disciplines, primarily due to their high specific surface area, versatile surface chemical modifications, and exceptional optical properties. Notable carbon nanomaterials include graphene, carbon nanotubes, and carbon quantum dots, each exhibiting distinct potential applications within the biomedical domain. Extensive research over the years has positioned these diverse carbon nanoparticles as promising candidates for drug delivery, cancer diagnosis and therapy, tissue engineering, and biosensing, among other applications. Nonetheless, the issue of toxicity associated with carbon nanomaterials presents a pressing challenge that necessitates resolution. Empirical studies indicate that the size, aggregation state, and surface functionalization of carbon nanotubes can influence the biotoxicity and immunotoxicity of carbon nanoparticles within biological systems, thereby impacting their clinical translation and application. To advance the application and clinical translation of carbon nanomaterials within the biomedical field, this review will focus on carbon quantum dots, carbon nanotubes, graphene nanoparticles, and other carbon-based nanomaterials. It will provide a comprehensive summary of their application progress in the biomedical sector, as well as an analysis of their biotoxicity and immunotoxic responses. This synthesis aims to facilitate the clinical translation and application of carbon nanomaterials. Nanomaterials ; Carbon nanotube ; Carbon fibers ; Carbon Nanoparticles ; Graphene ; Surface modification Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Electrochemical sensors and biosensors
Authors: Bingxiao Shi | Xin Guo | Luntao Wang | Wenbo Huang | Hong Luo | Lizhi Qin | Guowei Yang | Xuequn Cheng | Xiaogang Li
Source: npj Materials Degradation (article, 2025-08-06)
Field: Materials Science — Metals and Alloys

Multi-objective optimization of corrosion resistance, strength, ductility properties of weathering steel utilizing interpretable attention-based deep learning model A high-performance, low-cost weathering steel was developed using a deep learning-based interpretable Attention mechanism, which identifies key compositional factors and captures complex feature interactions. By revealing the intrinsic drivers of strength, ductility, and corrosion resistance, and introducing a utility function to balance performance and cost, the newly designed steel achieved a UTS of 837 MPa, 20% elongation, and a corrosion rate of 0.54 g/(m2·h) after 576 hours in a simulated marine environment, demonstrating excellent overall properties. Weathering steel ; Corrosion ; Ductility (Earth science) ; Weathering ; Materials science ; Resistance (ecology) ; Geology ; Metallurgy ; Geochemistry ; Creep Hydrogen embrittlement and corrosion behaviors in metals ; Machine Learning in Materials Science ; Welding Techniques and Residual Stresses
Authors: Adel Bandar Alruqi
Source: Crystals (article, 2025-01-17)
Field: Materials Science — Materials Chemistry

Engineering the Mechanics and Thermodynamics of Ti3AlC2, Hf3AlC2, Hf3GaC2, (ZrHf)3AlC2, and (ZrHf)4AlN3 MAX Phases via the Ab Initio Method When combined with ceramics, ternary carbides, nitrides, and borides form a class of materials known as MAX phases. These materials exhibit a multilayer hexagonal structure and are very strong, damage tolerant, and thermally stable. Further, they have a low thermal expansion and exhibit outstanding resistance to corrosion and oxidation. However, despite the numerous MAX phases that have been identified, the search for better MAX phases is ongoing, including the recently discovered Zr3InC2 and Hf3InC2. The properties of MAX phases are still being tailored in order to lower their ductility. This study investigated Ti3AlC2 alloyed with nitrogen, gallium, hafnium, and zirconium with the aim of achieving better mechanical and thermal performances. Density functional theory within Quantum Espresso module was used in the computations. The Perdew–Burke–Ernzerhof generalised gradient approximation functionals were utilised. (ZrHf)4AlN3 exhibited an enhanced bulk and Young’s moduli, entropy, specific heat, and melting temperature. The best thermal conductivity was observed in the case of (ZrHf)3AlC2. Further, Ti3AlC2 exhibited the highest shear modulus, Debye temperature, and electrical conductivity. These samples can thus form part of the group of MAX phases that are used in areas wherein the above properties are crucial. These include structural components in aerospace and automotive engineering applications, turbine blades, and heat exchanges. However, the samples need to be synthesised and their properties require verification. Thermodynamics ; Ab initio ; Materials science ; Statistical physics ; Physics ; Chemistry ; Quantum mechanics MXene and MAX Phase Materials ; Metal and Thin Film Mechanics ; Advanced ceramic materials synthesis
Authors: Simone Veglianti | Alessandro Michieletti | Daniele Padula
Source: ACS Materials Letters (article, 2025-08-25)
Field: Materials Science — Materials Chemistry

Toward Circularly Polarized Luminescence from Inherently Chiral Inverted Singlet–Triplet Chromophores Recent years have seen rising interest in molecules that violate Hund's rule, where the first excited singlet state lies below the triplet (Δ<i>E</i> <sub><i>ST</i></sub> < 0), accelerating reverse intersystem crossing, a key process in thermally activated delayed fluorescence. We present a computational study on such inverted singlet-triplet (IST) molecules modified for chirality to enable Circularly Polarized Luminescence (CPL), an unexplored direction for IST emitters. Two main chromophores, triangulene and pentalene, were functionalized with minimal chiral groups, preserving negative Δ<i>E</i> <sub><i>ST</i></sub> , as demonstrated via multiconfigurational calculations. We also explored inherently chiral, nonplanar chromophores, focusing on extended triangulenes resembling helicenes. Substituents enabling enantiomer separation were introduced, and racemization barriers were assessed. When singlet-triplet inversion was lost, structures were further optimized, yielding a promising substrate combining a high racemization barrier, strong CPL, and inverted singlet-triplet energetics, making it suitable for CP-OLED applications. Chromophore ; Luminescence ; Singlet state ; Circular polarization ; Photochemistry ; Materials science ; Optoelectronics ; Physics ; Chemistry ; Optics ; Atomic physics ; Excited state Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Liquid Crystal Research Advancements
Authors: Bo Peng | Michele Pizzochero
Source: ACS Nano (article, 2025-07-30)
Field: Chemistry — Organic Chemistry

Electronic Structure of Fullerene Nanoribbons Using first-principles calculations, we examine the electronic structure of quasi-one-dimensional fullerene nanoribbons derived from two-dimensional fullerene networks. Depending on the edge geometry and width, these nanoribbons exhibit a rich variety of properties beyond conventional quantum confinement, including direct and indirect band gaps, positive and negative effective masses, edge and bulk states, as well as dispersive and flat bands. Our findings establish a comprehensive understanding of the electronic properties of fullerene nanoribbons, with potential implications for the design of future nanoscale devices. Fullerene ; Materials science ; Nanotechnology ; Electronic structure ; Chemistry ; Computational chemistry Fullerene Chemistry and Applications ; Graphene research and applications ; Carbon Nanotubes in Composites
Authors: Saud Nusrat Ali
Source: American Journal of Psychiatric Rehabilitation (article, 2025-04-03)
Field: Chemistry — Organic Chemistry

Synthesis of dioxolylethan-1-one-containing isatin-based chalcone derivatives and their antibacterial activity Isatin-based chalcone derivatives (3a-b) have garnered significant attention due to their versatile biological activities and potential therapeutic applications. Our research goes to the development of new small molecules of isatin-containing druglikeness using the Claisen Schmidt reaction. Actually, analytical techniques like FT-IR, 1H, 13C NMR, and HRMS were deployed for the reporting to successfully characterize.&nbsp; As a preliminary investigation, synthesized compounds were passed through the computed strategy to find out the druglikeness properties. Further, the in-vitro analysis was conducted for synthesized compounds against representative bacteria B. pumilis (MTCC 160), B. cerius (MTCC1305), E. coli (ATCC 25923) and K. pneumoniae (NCTC418) obtained from NCIM, Pune (INDIA). n this study, the synthesized compound 3a, showed more significant activity against E. coli (ATCC 25923)&nbsp; at 93.5 µg/ml .While other strains like B. cerius (MTCC1305), Klebsiella pneumonia&nbsp; (NCTC418) and B. Pumilis (MTCC 160) at 187.2μg/ml, 156.5μg/ml and 156.25 μg/ml. This study emphasizes the relevance of combining synthetic chemistry and computational approaches to speed up drug development procedures using isatin-based chalcone derivatives. Isatin ; Chalcone ; Antibacterial activity ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Biology ; Bacteria Synthesis and biological activity