jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Reem M. Alnemari | Saleh I. Alaqel | Maram H. Abduljabbar | Atiah H. Almalki | Ahmed Serag
Source: Luminescence (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Development of a Novel Synchronous Spectrofluorimetric Method Coupled With Chemometric Modelling for Ultrasensitive Analysis of Tenofovir and Dolutegravir With Implication for Pharmacokinetic Studies This study introduces a novel synchronous spectrofluorimetry coupled with chemometric tools for the determination of tenofovir and dolutegravir antiretroviral drugs. Utilizing partial least squares regression (PLS) fine-tuned by genetic algorithm as variable selection tool, the developed models demonstrate greater sensitivity, cost-effectiveness, and reduced environmental impact compared to traditional HPLC methods. The model's validation was further confirmed using external validation in addition to QC samples as per ICH M10 guidelines, which yielded high accuracy ranged between 94.78% and 102.48% for tenofovir and 94.56% and 103.31% for dolutegravir, respectively. Additionally, the %CV values for within-run precision were below 4%, while those for between-run precision stayed under 6%, for tenofovir and dolutegravir, respectively. Hence, the developed models were adeptly applied to pharmacokinetic studies in a rat model, revealing slight changes in the tenofovir and dolutegravir plasma concentration profiles and half-lives when administered in combination, highlighting possible drug interactions. Greenness analysis of this spectrofluorimetric approach using the AGREE tool further substantiates its advantages over conventional chromatographic techniques. Hence, this simple, rapid, and environmentally friendly analytical methodology presents a promising alternative for therapeutic drug monitoring and pharmacokinetic studies of tenofovir and dolutegravir antiretroviral drugs. Dolutegravir ; Tenofovir ; Pharmacokinetics ; Chemistry ; Antiretroviral drug ; Chromatography ; Combinatorial chemistry ; Human immunodeficiency virus (HIV) ; Pharmacology ; Antiretroviral therapy ; Virology ; Medicine Analytical Chemistry and Chromatography ; HIV/AIDS drug development and treatment ; Advanced biosensing and bioanalysis techniques
Authors: Alina Szukalska | Jakub Karcz | Jakub Herman | Damian Pociecha | Ewa Górecka | Przemysław Kula | Jarosław Myśliwiec
Source: Advanced Materials (article, 2025-09-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Temperature‐Tunable Heliconical and Ferroelectric Nematics for White Lasing Nematic Liquid Crystals (LCs), noted for their simple molecular alignment and broad use in optoelectronics, remain unmodified for over a century. However, in 2017, a unique polar phase, the ferroelectric nematic (N<sub>F</sub>), is confirmed. Subsequently, in 2024, the revolutionary spontaneous mirror symmetry breaking of ferroelectric twist-bend nematic chiral structures (N<sub>TBF</sub> phase) is demonstrated. Nematic LCs are commonly used as optically active matrices for luminescent dyes, allowing the fine-tuning of emission properties through external fields. In this manuscript, the pioneering temperature-tunable lasing studies utilizing commercial dyes doped into a mixture that displays the N<sub>TBF</sub> phase within an exceptionally low-temperature range of 34-43.3 °C are shown. The subsequent experiments explore how lasing characteristics within N<sub>TBF</sub> and N<sub>F</sub> phases can be employed in a single, compact device to produce multicolor and white lasers. Furthermore, there are introduced spontaneously formed emissive fibers from the N<sub>TBF</sub> phase. As perspectives, the voltage-dependent increase of lasing intensity in N<sub>F</sub> is demonstrated, showing the exceptional result in two differently arranged LC cells. The findings highlight that simple molecules, like those in nature and living organisms, can shape intricate systems with significant implications for the accelerated progress of laser and display technologies, along with Li-Fi concepts. Lasing threshold ; Liquid crystal ; Ferroelectricity ; Laser ; Phase (matter) ; Doping Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Advanced Optical Imaging Technologies
Authors: Peixin Zhang | Zhensong Qiu | Yechen Liu | Sen Chen | Lifeng Yang | Xian Suo | Xili Cui | Huabin Xing
Source: Nature Communications (article, 2025-12-13)
Field: Chemistry — Inorganic Chemistry

One-step propylene purification from a quaternary mixture by a single physisorbent One-step removal of multiple impurities implemented by adsorptive separation is an efficient and simple process to afford high purity products, but is hindered by the lack of advanced porous materials that could capture different types of molecules. Herein, a series of novel metal-organic frameworks ZU-921 to ZU-924 with cooperative binding environment of integrated aromaticity surface and fluorine/oxygen electronegative sites are designed, and ZU-921 is presented as the demonstration that solves the long-standing challenge in one-step propylene (C<sub>3</sub>H<sub>6</sub>) purification from the C3 quaternary mixture. The selective recognition ability towards alkyne, allene, alkane than alkene implemented by ZU-921 is attributed to the optimal interaction contribution from polarizability and dipole/quadruple moments that is realized by the fine-tuned density of parallelly-distributed electronegative sites via ligand engineering strategy. Ultra-high purity (99.99%) C<sub>3</sub>H<sub>6</sub> could be directly obtained from the C3 quaternary mixture (C<sub>3</sub>H<sub>4</sub>/C<sub>3</sub>H<sub>4</sub>(PD)/C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> 1 v/1 v/3 v/95 v) with the productivity of 17.27 L/kg derived from the 10-times scale-up column (1.0 cm × 50 cm) breakthrough experiment. This work not only presents a common strategy in advanced adsorbents design for multiple impurities capture but also provides an energy-efficient alternative for C<sub>3</sub>H<sub>6</sub> purification. Adsorption ; Polarizability ; Impurity ; Biomolecule ; Ligand (biochemistry) ; Alkene ; Porosity ; Alkane Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Catalytic Processes in Materials Science
Authors: Raju Biswas | Tuhin Abedin | Srikanta Karmakar | Sujoy Baitalik
Source: Organic & Biomolecular Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Substituted pyridil-imidazole derivatives as red–green–blue (RGB) as well as white-light emitters A series of 2-(2-pyridyl)imidazole-based compounds were synthesized <i>via</i> condensation of 2,2'-pyridil with <i>p</i>-substituted benzaldehydes and thoroughly characterized by standard analytical tools and spectroscopic techniques, including the single-crystal X-ray structure of a representative compound. Both electron-withdrawing and electron-releasing groups have been incorporated to fine-tune their spectral characteristics. The absorption and emission spectral properties of all the compounds have been thoroughly investigated in a wide range of solvents. The compounds are able to display a broad range of fluorescent colors across the entire visible region (red, green and blue), depending upon the electronic nature of the substituents as well as the type of solvent. Interestingly, the nitro derivative is able to display white-light emission in a chloroform-methanol (9 : 1 v/v) mixture. In addition to experimental demonstration, theoretical calculations employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT) have been implemented to visualize the electronic structures of the compounds as well as for accurate assignment of the spectral bands. Density functional theory ; Fluorescence ; Derivative (finance) ; Emission spectrum ; Time-dependent density functional theory ; Absorption spectroscopy ; Spectral properties ; Absorption (acoustics) Synthesis and biological activity ; Synthesis and Biological Evaluation ; Synthesis and Characterization of Heterocyclic Compounds
Authors: J. Othmani | Ahmed Dhahri | Sobhi Hcini | M. L. Bouazizi | K. Khirouni | E. Dhahri | B. F. O. Costa
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Comparative study of the impact of heat treatment on the microstructure, morphology, optical and dielectric properties of nanostructured Co–Mn ferrite Nanoscale materials are attracting a great deal of attention due to their exceptional properties, making them indispensable for many advanced applications. Among these materials, spinel ferrites stand out for their potential applications in electronic, optoelectronic, energy storage and other devices. This is why the development of a synthesis process combined with rigorous optimization of annealing conditions is provided to be an essential approach to control nanoparticle formation and fine-tuning their structural, morphological and functional characteristics. A new approach is proposed to tailor the multifunctional properties of cobalt-manganese ferrites by synthesizing a non-stoichiometric composition. The compound Co<sub>0.33</sub>Mn<sub>0.33</sub>Fe<sub>2.33</sub>O<sub>4</sub>, containing an excess of Fe in the B sites, was obtained by the coprecipitation method combined with controlled annealing treatments. This strategy allows for the synergistic adjustment of structural, morphological, optical, and dielectric properties, and establishes a direct link between microstructural evolution and improved device performance. X-ray diffraction analysis confirmed the formation of a single-phase cubic spinel phase. The average crystallite size increased from 28 nm to 31 nm with higher annealing temperatures, indicating improved crystallinity. Morphological analysis by scanning electron microscopy revealed a significant grain growth and a reduction in irregular grain boundaries, which can minimize charge carrier scattering (beneficial for high-frequency capacitor and microwave device applications). UV-visible-near infrared spectroscopy showed a decrease in the optical band gap from 3.13 eV to 2.45 eV with increasing temperature, indicating a change in electronic structure. This variation suggests that the material can be integrated into devices such as transistors, modulators or optical switches. Finally, dielectric measurements revealed a high dielectric constant with low losses, underlining the potential of this material for applications in high-performance components. Microstructure ; Materials science ; Ferrite (magnet) ; Dielectric ; Morphology (biology) ; Chemical engineering ; Metallurgy ; Composite material ; Optoelectronics Magnetic Properties and Synthesis of Ferrites ; Multiferroics and related materials ; Magneto-Optical Properties and Applications
Authors: Weize Wang | Rong Liu | Jiaqi Tao | Yi Yan | Lvtong Duan | Junchen Liu | Jintang Zhou | Shuang Chen | Ping Chen | Yijie Liu | Zhengjun Yao
Source: Journal of Colloid and Interface Science (article, 2025-12-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Atomic-scale gradual architecture in conductive metal-organic frameworks for microwave absorption Attenuation ; Microwave ; Dielectric ; Absorption (acoustics) ; Reflection (computer programming) ; Electrical conductor ; Wave impedance ; Dipole ; Electrical impedance Electromagnetic wave absorption materials ; Metamaterials and Metasurfaces Applications ; Synthesis and Properties of Aromatic Compounds
Authors: A. Bellucci | Alexandre Chemin | Tristan Petit | Eleonora Bolli | Veronica Valentini | Benjamin L. Cotts | Alberto Salleo | M. Girolami | S. Orlando | D.M. Trucchi
Source: MRS Bulletin (article, 2025-10-29)
Field: Materials Science — Materials Chemistry

Origin of surface-induced visible light absorption of nanostructured diamond Abstract Surface nanotextured diamond, named “black diamond,” absorbs efficiently visible light. This feature allows this material to be used in solar devices, such as the p/i/n photocathode under study in this work. Using optical and x-ray surface-sensitive spectroscopy techniques, this study establishes a correlation between the material’s optical properties and its chemical structure to elucidate the nature of light absorption and photocarriers’ generation. The analysis reveals that the surface states in the very first atomic layer of the diamond, such as carbon sp 2 reconstruction states and carbon oxygen bounds at 1.25 and 2.5 eV with respect to the maximum of the valence band, respectively, are the key factors for the enhancement of the visible light absorption with respect to pristine samples. These defects, together with a collective effect induced by the diffraction light trapping, could be useful for using black diamond in solar applications by exploiting the increase in the visible light absorption. Impact statement Diamond, an ultrawide bandgap semiconductor with an energy bandgap of 5. 47 eV, possesses exceptional thermal, mechanical, and electronic properties, making it a promising material for a wide range of applications. However, its intrinsic nature renders diamond natively visible blind, limiting its potential in solar-energy applications. Surface texturing using ultrashort laser pulses offers a way to enable diamond’s utilization in sunlight conversion. Nonetheless, it is crucial to understand the effects induced by laser treatments on its surface to tailor and optimize it as an active solar material. This study highlights the critical role of sp 2 defects formed in the uppermost layers of monodimensional laser-induced periodic surface structures (1D LIPSSs). These defects play a primary role in absorbing subbandgap photons. The recognition of the direct involvement of surface defects in the absorption mechanism paves the way for the development of highly efficient and fine- tuned nanotextured surfaces, designed to maximize the presence of these beneficial defects. Graphical abstract Visible spectrum ; Diamond ; Band gap ; Absorption (acoustics) ; Semiconductor ; Spectroscopy ; Laser ; Photocathode Diamond and Carbon-based Materials Research ; Laser Material Processing Techniques ; Electronic and Structural Properties of Oxides
Authors: Mingwei Ma | Xue-Song Wu | Xin Wang | Jing Sun | Ge Tian | Hui Liu | Zhongmin Su
Source: Chemical Engineering Journal (article, 2025-11-26)
Field: Chemistry — Inorganic Chemistry

Specific microenvironment modulation around Zr clusters via linker engineering in metal-organic frameworks for enhanced catalytic transfer hydrogenation Catalysis ; Linker ; Density functional theory ; Electronic effect ; Yield (engineering) ; Hydrogen ; Active site ; Functional group Metal-Organic Frameworks: Synthesis and Applications ; Catalysis for Biomass Conversion ; Covalent Organic Framework Applications
Authors: Muhammad Nawaz Qaisrani | Christoph Kirsch | Aaron Flötotto | Jonas Hänseroth | Jules Oumard | Daniel Sebastiani | Christian Dreßler
Source: ArXiv.org (preprint, 2025-11-25)
Field: Materials Science — Materials Chemistry

Bridging Atomistic and Mesoscale Lithium Transport via Machine-Learned Force Fields and Markov State Models Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we present a bottom-up multiscale workflow that integrates AIMD, machine-learned force fields (MLFFs), and Markov state models (MSMs) to establish a quantitatively consistent link between atomistic hopping mechanisms and mesoscale transport. MLFFs fine-tuned on AIMD reference data retain near-DFT accuracy while enabling large-scale molecular dynamics simulations extending to tens of nanoseconds. These extended trajectories remove the strong finite-size bias present in AIMD and yield diffusion coefficients in excellent agreement with experiment. Furthermore, from these long MLFF trajectories, we obtain statistically converged lithium jump networks and construct MSMs that remain Markovian across more than two orders of magnitude in the lag times used for their construction. The resulting MSMs faithfully reproduce mean-square displacements and recover rare diffusion processes that do not occur on AIMD timescales. In addition to propagating lithium distributions, the MSM transition matrices provide mechanistic insight: their eigenvalues and eigenvectors encode characteristic relaxation timescales and dominant transport pathways. Although demonstrated for defect-free crystalline Li$_x$Si$_y$ phases, the AIMD$\rightarrow$MLFF$\rightarrow$MSM framework is general and provides a transferable approach for describing lithium transport in amorphous materials, defect-mediated diffusion, and next-generation solid-state anodes. Metastability ; Molecular dynamics ; Markov chain ; Relaxation (psychology) ; Diffusion ; Ab initio ; Bridging (networking) ; Markov process ; Mesoscale meteorology ; Jump Machine Learning in Materials Science ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials
Authors: Rongrong Hong | Yunshuo Wu | Yuetan Su | Chu Qin | Haiqiang Wang | Xuanhao Wu | Zhongbiao Wu | Xiaole Weng
Source: Journal of Environmental Sciences (article, 2025-07-02)
Field: Materials Science — Materials Chemistry

Synergistic effect between Pt and Ir in PtIr/TiO2 bimetallic catalysts boosting methane combustion activity Bimetallic strip ; Boosting (machine learning) ; Methane ; Combustion ; Catalysis ; Materials science ; Chemical engineering ; Chemistry ; Computer science ; Organic chemistry ; Engineering ; Artificial intelligence Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Sachin Sharma | Rinku Sharma | N. S. Negi
Source: Ceramics International (article, 2025-10-02)
Field: Materials Science — Materials Chemistry

Sintering temperature effect on cation distribution and functional properties of metallo-organic decomposition processed NiCo0.02Cu0.02Mn0.1Fe1.8O4 ferrites Sintering ; Coercivity ; Rietveld refinement ; Ferrite (magnet) ; Magnetization ; Decomposition ; X-ray photoelectron spectroscopy ; Electrical resistivity and conductivity Magnetic Properties and Synthesis of Ferrites ; Electrical and Thermal Properties of Materials ; Advancements in Battery Materials
Authors: Kaori Fujii | Kazufumi Kobashi | Yasuhiko Fujita | Takahiro Morimoto | H. Nakajima | Toshiya Okazaki
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Insights into the sequential oxidation mechanisms on the surface of carbon nanotubes by photoinduced force microscopy The oxidation process of carbon nanotubes (CNTs) is a critical step in their industrial applications. Understanding the surface oxidation mechanism of CNTs enables precise control of the surface properties and fine-tuning of CNT device performance. In this study, photo-induced force microscopy (PiFM), which integrates infrared spectroscopy and atomic force microscopy (AFM), was used for the first time to visualize the oxidative functional groups on single-walled carbon nanotube (SWCNT) bundles treated with a KMnO<sub>4</sub>/H<sub>2</sub>SO<sub>4</sub> solution. SWCNTs grown by enhanced direct injection pyrolytic synthesis (eDIPS) were the primary focus in this study. The PiFM imaging revealed the presence of oxidative functional groups including epoxides, alcohols, ketones and carboxylic acids on the surface of SWCNT bundles. The distribution of epoxides and other functional groups showed distinct differences, suggesting that a continuous chemical reaction involving epoxide cleavage and alcohol oxidation takes place during the oxidative treatment. The heterogeneity observed in each functional group also indicates that the surface functionalization and debundling of CNTs occurred simultaneously during the reaction. Furthermore, the functional group distribution of another type of as-grown SWCNT synthesized by the water assisted super-growth method (SG-CNTs) was investigated. PiFM mapping results revealed that epoxides and alcohols were uniformly distributed on the as-grown SG-CNTs. This study elucidates the surface oxidation mechanism on CNTs and the differences in oxidation susceptibility depending on the CNT growth methods. Carbon nanotube ; Pyrolytic carbon ; Epoxide ; Surface modification ; Functional group ; Infrared spectroscopy ; Biomolecule ; Oxidative phosphorylation ; Atomic force microscopy Carbon Nanotubes in Composites ; Force Microscopy Techniques and Applications ; Graphene research and applications
Authors: Alaa A. A. Aljabali | Jana K. Alwattar | Mohammad A. Obeid | Murtaza M. Tambuwala
Source: Current Nanoscience (article, 2025-01-21)
Field: Materials Science — Biomaterials

Next-generation Biomaterials and Tissue Engineering: Innovations, Challenges, and Future Directions Biomaterials and tissue engineering have undergone significant advances, particularly with the integration of nanoscience technology. Recent progress in nanostructured scaffolds and nanoparticle-based delivery systems has provided novel opportunities for tissue regeneration. However, the key challenges remain and must be addressed. These include the optimization of the long-term stability of nanoengineered constructs and addressing the concerns regarding nanotoxicity. Fine-tuned mechanical properties enable the adoption of vehicle-based targeted approaches to drug and gene delivery. However, much remains to be learned regarding the interactions between nanomaterials and tissues. Comprehensive safety assessments and standardized toxicity evaluations are essential for clinical translation. These emerging technologies combine the three-dimensional bioprinting of induced pluripotent stem cells with nanomaterials and new pathways for personalized medicine. Nanoengineered smart materials and biosensors have the potential to enable real-time monitoring of engineered tissues, which can pave the way for unparalleled advances in personalized therapies, particularly for chronic diseases. The bioactivity of nanomaterials offers new avenues for tissue regeneration. This review explores the status, successes, challenges, and future directions of biomaterials and tissue engineering, with a specific focus on nanoscience applications. Key areas for future research include nano-bio-interfaces, in situ tissue remodeling, and biofabrication techniques. These insights can guide researchers to navigate the rapidly evolving landscape of nanoscience, related biomaterials, and tissue engineering. The integration of nanomaterials into tissue engineering is an emerging and advanced field that has significant implications for regenerative medicine. Tissue engineering ; Engineering ; Construction engineering ; Nanotechnology ; Systems engineering ; Engineering ethics ; Biochemical engineering ; Materials science ; Biomedical engineering Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine