jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rui Gao | Shen Zhang | Hailong Liu | Zhizhou Yang | Yue Wu | Sheng Gao | Mei Li | Hanlin Shao | Mingjie Wu
Source: Journal of Applied Polymer Science (article, 2025-02-05)
Field: Chemistry — Inorganic Chemistry

Synthesis of Hyper‐Crosslinked Polymers From 9‐Bromophenanthrene and Octavinylsilsesquioxane for High Adsorption of Rhodamine B, Congo Red and <scp> I <sub>2</sub> </scp> Vapor Assisting With CBr⋯π Interaction ABSTRACT Disposal of dye‐contaminated wastewater has become an imperative issue. Synthesis of novel materials for larger‐capacity removal of those contaminants assisting by special interaction is a significant challenge. In this paper, a series of hyper‐crosslinked poly 9‐bromophenanthrene hybrids (HCPs) were synthesized by combination of 9‐bromophenanthrene (9BP) and octavinylsilsesquioxane (OVS) via Friedel‐Crafts alkylation reaction. The synthesized HCPs were well characterized. The results illustrated that HCPs were porous polymer hybrids consisting of micropores and mesopores with the apparent surface areas ( S BET ) in range of 980.0–1010.6 m 2 g −1 , and the micropore and mesopore widths located at 1.42 and 4 nm. Dye adsorption disclosed that the adsorbed amounts of rhodamine B (RB) and Congo red (CR) on HCP‐2 respectively arrived at 2646.0 ± 37.4 and 1550.0 ± 38.5 mg g −1 , ascribing to the interactions of pore filling, hydrogen bonds, ππ stacking, electrostatic attraction, especially the CBr⋯π interaction between the resulting polymers and the dye molecules of RB and CR. Moreover, HCP‐2 exhibited larger adsorbed amount of iodine vapor arriving at 179.9 ± 2.6 wt%. This work provided an innovative strategy to design new adsorbents for larger‐amount removal of contaminants from the environment. Congo red ; Adsorption ; Rhodamine B ; Polymer ; Chemical engineering ; Polymer chemistry ; Rhodamine ; Materials science ; Chemistry ; Organic chemistry ; Fluorescence ; Physics ; Catalysis ; Optics Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Chemical Synthesis and Reactions
Authors: Sreedevi Paramparambath | Mizaj Shabil Sha | Mohammad Amir Khan | Maryam Al‐Ejji | John‐John Cabibihan | Kishor Kumar Sadasivuni
Source: Ionics (article, 2025-09-22)
Field: Chemistry — Electrochemistry

Ultrasensitive electrochemical detection of trace copper using iron oxide—expanded graphite and its applications Abstract Access to clean water is a critical global challenge, requiring reliable, low-cost, and sensitive technologies for pollutant monitoring. This study presents the development of an ultrasensitive electrochemical sensor for detecting trace amounts of copper ions in aqueous and biological samples. The sensor is based on an iron oxide-expanded graphite (FeO-EG) composite synthesised via a rapid and energy-efficient microwave-assisted method. The resulting material, combining the high conductivity of graphite with the redox-active properties of iron oxide, was thoroughly characterised using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and dynamic light scattering (DLS). The composite was used to modify a glassy carbon electrode, and its electrochemical performance was evaluated using cyclic voltammetry, chronoamperometry, and electrochemical impedance spectroscopy. The sensor demonstrated excellent sensitivity with a detection limit of 0.14 ppb, along with high selectivity and stability. Its practical utility was confirmed through the successful detection of copper in untreated seawater and artificial urine, without the need for sample pre-treatment. These findings highlight the potential of the proposed sensor as a portable, low-cost, and efficient solution for real-time water quality assessment and non-invasive clinical monitoring. Detection limit ; Graphite ; Copper ; Dielectric spectroscopy ; Electrochemical gas sensor ; Electrochemistry ; Scanning electron microscope ; Analytical Chemistry (journal) Electrochemical Analysis and Applications ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: Jiaxiang Li | Siye Li
Source: MATEC Web of Conferences (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Photocatalytic Synthesis in Green Chemistry: Methods and Applications With the advancement of urbanization and industrialization, global environmental degradation and shortage of non-renewable energy are becoming increasingly serious. Humanity’s demand for green energy is growing. Photocatalytic technology is highly efficient in utilizing solar energy. In recent years, it has been widely used in the field of green chemistry. Compared with traditional catalytic methods, photocatalytic driven reaction conditions are mild with low energy consumption. It is environmentally friendly, and its risk of secondary pollution is low. Therefore, it has great application potential. The literature focused on the field of photocatalytic organic synthesis. The current research status, trends and key issues are summarized in this work. The mechanism of photocatalytic synthesis is summarized, followed by more innovative synthesis cases in recent years. In addition, the future research directions of photocatalysis in the field of green chemistry is also analysed. It is believed that photocatalytic technology will continue to play an important role in promoting innovation and sustainable development on a global scale. Photocatalysis ; Green chemistry ; Chemistry ; Nanotechnology ; Environmental chemistry ; Chemical engineering ; Materials science ; Organic chemistry ; Catalysis ; Reaction mechanism ; Engineering Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Oxidative Organic Chemistry Reactions
Authors: Venty Suryanti | Hilda Alfiyani Setyono | Yuniawan Hidayat | David StC. Black | Naresh Kumar
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Synthesis, spectroscopic studies and computational modelling of anthracene-bis- <i>N</i> -acetylglyoxylic amide derivative for anion recognition A new fluorescent anion receptor containing anthracene and amide moieties has been synthesized to selectively recognize anions <i>via</i> hydrogen bonding and electrostatic interactions. An anthracene-bis-<i>N</i>-acetylglyoxylic amide derivative, namely <i>N</i>,<i>N</i>'-(anthracene-9,10-diylbis(methylene))bis(2-(2-acetamidophenyl)-2-oxoacetamide), was successfully synthesized by reacting of 9,10-diaminomethyl anthracene with <i>N</i>-acetylisatin. An analysis of the anthracene-bis-<i>N</i>-acetylglyoxyl amide derivative's interaction with anions revealed that it recognized CN<sup>-</sup>, F<sup>-</sup>, and H<sub>2</sub>PO<sub>4</sub> <sup>-</sup> more selectively than other anions studied, such as Cl<sup>-</sup>, NO<sub>2</sub> <sup>-</sup>, HPO<sub>4</sub> <sup>2-</sup>, HSO<sub>4</sub> <sup>-</sup>, and ClO<sub>4</sub> <sup>-</sup>. As shown by <sup>1</sup>H NMR spectroscopy data, the addition of CN<sup>-</sup> and F<sup>-</sup> caused the receptor to deprotonate, and that intermolecular hydrogen bonding led to the complex formation between the receptor and H<sub>2</sub>PO<sub>4</sub> <sup>-</sup>. Based on the UV-Vis spectroscopy data, the synthesized compound's binding site and the anthracene fluorophore did not show any noticeable ground-state interactions, after adding anions. The fluorescence data revealed that the CN<sup>-</sup>, F<sup>-</sup>, and H<sub>2</sub>PO<sub>4</sub> <sup>-</sup> addition caused in an enhancement of fluorescence intensity, suggesting that the anion caused the anthracene-bis-<i>N</i>-acetylglyoxylic amide to become more rigid. Using DFT approximation, the positive surface of the molecules was identified as the most potential area for interaction with the F<sup>-</sup> anion. Additionally, the more intense blue gradient of the non-covalent interaction spectra indicates a tendency for hydrogen bond-type interactions. Anthracene ; Amide ; Chemistry ; Derivative (finance) ; Hydrogen bond ; Fluorescence ; Ion ; Combinatorial chemistry ; Computational chemistry ; Photochemistry ; Organic chemistry ; Molecule ; Physics Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Analytical Chemistry and Sensors
Authors: Rama El-khawaldeh | Connor R. Bourgonje | Bowen Wang | J. C. Scaiano
Source: Preprints.org (preprint, 2025-05-08)
Field: Materials Science — Materials Chemistry

A Scoring Model for Catalyst Informatics based on Real-Time High-Throughput Fluorogenic Assay for Catalyst Discovery and Kinetic Profiling In this work, we propose an automated, real-time optical scanning approach to assessing catalyst performance in the nitro-to-amine reduction using well-plate readers to monitor reaction progress. This approach takes advantage of a simple on-off fluorescence probe that gives a shift in absorbance and strong fluorescent signal when the non-fluorescent nitro-moiety is reduced to the amine form. The combination of an affordable probe and a low barrier-to-entry technique provides an accessible approach to high-throughput catalyst screening. Under this paradigm, we screened 114 different catalysts and compared them in terms of reaction completion times, material abundance, price, recoverability, and safety. Using a simple scoring system, we plotted the catalysts in terms of cumulative scores, along with some intentional biases, including an emphasis on preference for catalysts with potential as green catalysts, considering environmental issues and possible geopolitical preferences. Font ; Computer science ; Artificial intelligence Catalytic Processes in Materials Science ; Cloud Computing and Resource Management ; Scientific Computing and Data Management
Authors: Matthew T. Darby | Saleh Muhammad | Marialore Sulpizi | Clotilde S. Cucinotta
Source: ArXiv.org (preprint, 2025-10-14)
Field: Chemistry — Electrochemistry

Nanoscale surface morphology controls charge storage at stepped Pt-water interfaces Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled electrode potentials to model a realistic stepped Pt--water interface incorporating experimentally observed (111)$\times$(111) and (111)$\times$(100) edge motifs. This allows us to resolve, for the first time, the site-specific structure, charge distribution, and electrostatics of the electric double layer at a nanostructured Pt surface. We find that differential capacitance near the potential of zero charge (PZC) arises almost entirely from potential-dependent chemisorption of water on flat (111) terraces. In contrast, step edges are saturated with chemisorbed water even below the PZC and thus do not contribute to the capacitance. Instead, edges accumulate excess positive charge and exhibit a locally elevated electrostatic potential, as revealed by spatially resolved macroscopic potential profiles. This electrostatic asymmetry implies a greater barrier for electron accumulation at step sites compared to terraces, consistent with enhanced charge localisation and reactivity. Finally, the higher-in-energy d-band centre and sharper projected density of states at edge atoms further support their role as active, positively charged centres. Together, these results provide a mechanistic explanation for the observed experimental shift of the PZC with step density and establish a predictive framework for understanding and optimising interfacial charging in nanostructured Pt electrocatalysts. Electrostatics ; Capacitance ; Charge density ; Charge (physics) ; Asymmetry ; Electrode ; Molecular dynamics ; Chemisorption ; Nanoscopic scale ; Differential capacitance Electrochemical Analysis and Applications ; Electronic and Structural Properties of Oxides ; Copper-based nanomaterials and applications
Authors: Krzysztof Dzięcioł | Yasin Emre Durmus | Eunmi Im | Hermann Tempel | Florian Hausen | Rüdiger‐A. Eichel
Source: Methods in microscopy (article, 2025-09-09)
Field: Chemistry — Electrochemistry

Operando XCT with fine sampling of discharge process provides new insights into anode’s morphology evolution in a commercial zinc-air battery Abstract Fine sampling of the discharge process revealed details of the anode’s morphology evolution in a commercial zinc-air battery. With special software developed for laboratory XCT scanners, it was possible to observe and quantify the evolution of individual particles. An operando sequence consisting of 30 tomograms within 30 h of discharge at a low C-rate, resulted in shape changes small enough for successful quantification. Two morphological descriptors, i.e. equivalent diameter and complexity factor, were used to assess the morphology of the particles. Details on underlying mechanisms are provided, including the shrinking-core concept, dissolution and the newly observed anisotropic shrinkage. Morphology (biology) ; Process (computing) ; Sampling (signal processing) ; Battery (electricity) ; Dissolution ; Sequence (biology) Electrochemical Analysis and Applications ; Advanced battery technologies research ; Analytical Chemistry and Sensors
Authors: Honghong Zhang | Zhiwei Wang | Lu Wei | Zhiquan Hou | Yuxi Liu | Hongxing Dai | Jiguang Deng
Source: Chinese Science Bulletin (Chinese Version) (article, 2025-11-01)
Field: Materials Science — Materials Chemistry

Advances in catalytic purification and resource utilization for VOCs pollution control 挥发性有机物(VOCs)广泛存在于日常生活环境和工业排放过程中, 作为生成臭氧(O3)和细颗粒物(PM2.5)的重要前体物, 对生态环境和公众健康构成潜在威胁. 因此, VOCs污染控制具有重要现实意义. 催化氧化技术凭借适用范围广、效率高和二次污染少等优势, 已成为VOCs净化的有效技术之一. 本文总结了催化净化技术治理VOCs的前沿进展, 从单一组分VOC(如烃类及含氧、氮、硫、卤素有机物等)的催化消除机制与反应路径研究, 逐步延伸至复杂多组分VOCs净化及VOC和氮氧化物(NOx)协同控制等方向. 所采用的催化剂体系以负载型贵金属催化剂及过渡金属氧化物催化剂为主, 通过调控贵金属分散度、优化金属-载体相互作用、元素掺杂改性及构建复合结构等策略增强催化性能. 除传统热催化净化外, 光热催化、电热催化、电磁催化和等离子体催化等多场耦合催化技术也逐渐引起人们关注. 此外, 将VOCs转化为高值化学品以实现资源化利用, 提供了协同推进减污降碳的新路径. 在VOCs污染催化净化控制及资源化过程中, 研发兼具高活性、高选择性且对水(H2O)和二氧化硫(SO2)等杂质具有优异耐受性的催化剂是核心关键. 最后, 未来研究需以多学科交叉创新为驱动、多种技术耦合联用为手段, 通过原位技术揭示催化反应本质, 人工智能赋能催化材料筛选, 为构建高效的VOCs污染防治体系提供坚实保障. Pollution ; Resource (disambiguation) ; Air pollution ; Pollution prevention ; Pollutant Catalytic Processes in Materials Science ; Industrial Gas Emission Control ; Advanced oxidation water treatment
Authors: Ajay Kant Gola | Satyendra Kumar Pandey
Source: Advanced Synthesis & Catalysis (article, 2025-12-10)
Field: Chemistry — Organic Chemistry

Ru(II)‐Catalyzed Divergent Amidation and Homocoupling of β‐Ketosulfoxonium Ylides: Selective Access to α‐Ketoamides and α,α,β‐Tricarbonyl Sulfoxonium Ylides A divergent Ru(II)‐catalyzed protocol for the efficient transformation of β‐ketosulfoxonium ylides into two distinct molecular scaffolds under mild conditions has been developed. In the presence of [Ru( p ‐cymene)Cl 2 ] 2 and Cu(OAc) 2 ·H 2 O, selective amidation with primary or secondary amines provides biologically relevant α‐ketoamides, whereas homocoupling in the absence of amines affords less explored α,α,β‐tricarbonyl sulfoxonium ylides. Both pathways proceed via a common Ru‐carbene intermediate and exhibit broad substrate scope and functional group tolerance. The synthetic utility is further demonstrated by downstream transformations, including heterocycle formation and late‐stage modifications. Primary (astronomy) ; Substrate (aquarium) ; Scope (computer science) ; Functional group ; Divergent synthesis ; Reaction conditions Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Cyclopropane Reaction Mechanisms
Authors: Vaishali Kaur
Source: International Journal of Applied and Behavioral Sciences (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Synthesizing Organic Compounds With Asymmetry Using Organocatalysts The synthesis of chiral organic compounds with high enantiomeric purity is pivotal in various fields, including pharmaceuticals, agrochemicals, and materials science. Organocatalysts have emerged as a sustainable and efficient alternative to traditional metal-based catalysts, offering advantages such as low toxicity, environmental friendliness, and operational simplicity. This paper synthesizes existing secondary data to explore the advancements in asymmetric synthesis using organocatalysts. It delves into the mechanisms, types of organocatalysts, and their applications in creating enantiomerically enriched compounds. Furthermore, the paper discusses the challenges and future prospects of organocatalysis in asymmetric synthesis. By providing a comprehensive literature review, this study underscores the significance of organocatalysts in modern synthetic chemistry and highlights the potential for future innovations in the field. Asymmetry ; Chemistry ; Biochemical engineering ; Organic chemistry ; Computer science ; Engineering ; Physics ; Particle physics Asymmetric Hydrogenation and Catalysis ; Asymmetric Synthesis and Catalysis
Authors: Tzu‐chen Liu | Dale Gaines | Hyungjun Kim | Adolfo J.A. Salgado-Casanova | Steven B. Torrisi | Chris Wolverton
Source: arXiv (Cornell University) (preprint, 2025-01-08)
Field: Materials Science — Polymers and Plastics

Anomalous Reversal of Stability in Mo-containing Oxides: A Difficult Case Exhibiting Sensitivity to DFT+U and Distortion Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the stability of structural distortions (where distorted structures go from being energetically favorable to sharply unfavorable relative to undistorted ones) induced by DFT+U on Mo d-orbitals in layered AMoO$_2$ (A = Li, Na, K) and rutile-like MoO$_2$. We highlight the significant impact of varying U$_{\text{eff}}$ values on the structural stability, convex hull, and thermodynamic stability predictions, noting that deviations can reach up to the order of 100 meV/atom across these energetic quantities. We find the transitions in stability are coincident with changes in the electron localization and magnetic behavior. The anomalous reversal persists across PBE, r$^2$SCAN functionals, and also with vdW-dispersion energy corrections (PBE+D3). In Mo-containing oxide systems, high U$_{\text{eff}}$ leads to inaccurate descriptions of physical quantities and structural relaxations under artificial symmetry constraints, as demonstrated by the phonon band structures, the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional results, and comparisons with experimental structural data. We conclude that high U$_{\text{eff}}$ values (around 4 eV and above, depending on the specific structures and compositions) might be unsuitable for energetic predictions in A-Mo-O chemical spaces. Our results suggest that the common practice of applying DFT+U to convex hull constructions, especially with high U$_{\text{eff}}$ values derived from fittings, should be carefully evaluated to ensure that ground states are correctly reproduced, with careful consideration of dynamic stability and possible energetically favorable distortions. Sensitivity (control systems) ; Distortion (music) ; Stability (learning theory) ; Materials science ; Condensed matter physics ; Crystallography ; Chemistry ; Physics ; Computer science ; Optoelectronics ; Electronic engineering ; Engineering Transition Metal Oxide Nanomaterials ; Catalysis and Oxidation Reactions ; Magnetic and transport properties of perovskites and related materials
Authors: Olayinka Oduola Idris
Source: International Journal of Research Publication and Reviews (article, 2025-04-01)
Field: Materials Science — Materials Chemistry

Design, Synthesis, and Characterization of Two Dimensional (2D) Semiconducting Materials for Next Generation Nanoelectronics and Optoelectronic Devices The emergence of two dimensional (2D) semiconducting materials has led to significant advancements in nanoelectronics, optoelectronics, and quantum technologies.These materials, which include well known examples like graphene, transition metal dichalcogenides (TMDs), black phosphorus (BP), and MXenes, offer unique electronic, optical, and mechanical properties due to their atomic thinness and strong in plane bonding.This review explores the design principles, synthesis techniques, and characterization methods of 2D semiconductors, alongside their applications in nanoelectronics (such as field effect transistors (FETs) and logic circuits) and optoelectronics (including photodetectors, solar cells, and light emitting devices (LEDs)).The paper also examines the current challenges facing these materials, including environmental stability, scalability, and device integration.Despite significant progress, several critical limitations remain, particularly related to scalability for mass production and integration with conventional semiconductor technologies.Finally, emerging trends in twistronics, heterostructures, and the role of artificial intelligence (AI) in material discovery are discussed, offering promising directions for overcoming existing barriers and driving the development of next generation devices. Nanoelectronics ; Characterization (materials science) ; Materials science ; Nanotechnology ; Optoelectronics ; Engineering physics ; Physics 2D Materials and Applications
Authors: Munirah Sulaiman Othman Alhar | Odeh A. O. Alshammari | Asma K. Alshamari | Nadia H. Elsayed | Khaled M. Elattar
Source: Journal of Chemical Technology & Biotechnology (article, 2025-12-07)
Field: Chemistry — Organic Chemistry

Design, synthesis, molecular docking, and cytotoxic studies of new pyrimidine analogs as potent anticancer agents Abstract Background In this work, a novel and greenly synthesized Ag/TiO 2 @graphite nanocatalyst was utilized as an efficient heterogeneous catalyst for the synthesis of a series of pyrazolopyrimidine derivatives with promising potential antioxidant and anticancer activities. Methods The nanocatalyst was prepared through a green protocol using Rosmarinus officinalis leaves extract and applied for catalyzing the condensation of enaminones with hydrazides under thermal conditions. The antioxidant and anticancer activities were assessed by DPPH and MTT assays. Results The nanocatalyst was characterized by UV–visible, FTIR, zeta potential, HR‐TEM, and XRD analyses. Alternatively, the nanocatalyst demonstrated improved catalytic performance in the synthesis of a series of pyrazolopyrimidine derivatives, yielding high yields (86–97%) within short reaction times. FTIR, together with 1D NMR and 2D NMR spectroscopy, confirmed the successful synthesis of the investigated pyrazolopyrimidines. Among the synthesized compounds, 4a and 4b , bearing methoxy substituents, exhibited the strongest antioxidant activity and selective cytotoxicity toward MDA‐MB‐231 breast cancer cells (IC 50 = 9.82 and 8.64 μg/mL, respectively), along with insignificant impacts on the normal WI‐38 cells. Molecular docking verified strong binding interactions with the MDA‐MB‐231 receptor protein (PDB ID: 4GL7). Conclusion The present work highlights a greener and sustainable route for the synthesis of bioactive pyrazolopyrimidines using an efficient nanocatalyst with considerable potential for antioxidant and anticancer applications. © 2025 Society of Chemical Industry (SCI). Pyrimidine ; Antioxidant ; DPPH ; Cytotoxicity ; Catalysis ; Docking (animal) ; Glutathione ; Molecular model ; MTT assay Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis of Tetrazole Derivatives