jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fuxing Yang | Longxiao Chi | Ziqi Ye | Lei Gong
Source: Journal of the American Chemical Society (article, 2025-01-02)
Field: Chemistry — Organic Chemistry

Photoinduced Regiodivergent and Enantioselective Cross-Coupling of Glycine Derivatives with Hydrocarbon Feedstocks Regiodivergent asymmetric synthesis represents a transformative strategy for the efficient generation of structurally diverse chiral products from a single set of starting materials, significantly enriching their enantiomeric composition. However, the design of radical-mediated regiodivergent and enantioselective reactions that can accommodate a wide range of functional groups and substrates has posed significant challenges. The obstacles primarily lie in switching the regioselectivity and achieving high enantiodiscrimination, especially when dealing with high-energy intermediates. To address these issues, we have developed a new catalytic system that integrates photoinduced hydrogen atom transfer (HAT) and chiral copper catalysis, involving the fine-tuning of chiral ligands, additives, and other reaction parameters. The strategy facilitates regiodivergent and enantioselective cross-couplings between <i>N</i>-aryl glycine ester/amide derivatives and abundant hydrocarbon feedstocks through strong C(sp<sup>3</sup>)-H bond activation. This approach allows for the controlled and stereoselective formation of C(sp<sup>3</sup>)-C(sp<sup>3</sup>) and C(sp<sup>3</sup>)-N bonds, yielding a rich variety of C- or N-alkylated glycine esters and amides with commendable yields (up to 92% yield), exclusive regioselectivities (typically >20:1 rr), and high enantioselectivities (up to 96% ee). Our methodology not only provides a promising avenue for the stereoselective incorporation of alkyl functionalities onto specific sites of biologically significant molecules but also offers a practical approach for regioselectivity switching while simultaneously achieving high asymmetric induction within photochemical reactions. Chemistry ; Enantioselective synthesis ; Hydrocarbon ; Glycine ; Coupling (piping) ; Organic chemistry ; Stereochemistry ; Catalysis ; Amino acid ; Biochemistry Radical Photochemical Reactions ; Fluorine in Organic Chemistry ; Catalytic C–H Functionalization Methods
Authors: Rongchen Liu | Mengqi Zhang | Fulin Zhang | Bing Zeng | Xia Li | Zhiguang Guo | Xianjun Lang
Source: Small (article, 2025-01-26)
Field: Materials Science — Materials Chemistry

Linkage Microenvironment Modulation in Triazine‐Based Covalent Organic Frameworks for Enhanced Photocatalytic Hydrogen Peroxide Production Covalent organic frameworks (COFs), known for the precise tunability of molecular structures, hold significant promise for photocatalytic hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) production. Herein, by systematically altering the quinoline (QN) linkages in triazine (TA)-based COFs via the multi-component reactions, six R-QN-TA-COFs are synthesized with identical skeletons but different substituents. The fine-tuning of the optoelectronic properties and local microenvironment of COFs is allowed, thereby optimizing charge separation and improving interactions with dissolved oxygen. Consequently, MeO-QN-TA-COF is customized to achieve an impressive rate of H<sub>2</sub>O<sub>2</sub> production up to 7384 µmol g⁻<sup>1</sup> h⁻<sup>1</sup> under an air atmosphere in water without any sacrificial agents, surpassing most of the reported COF photocatalysts. Its high stability is demonstrated through five consecutive recycling experiments and the characterization of the recovered COF. The reaction mechanism for the H<sub>2</sub>O<sub>2</sub> production is further investigated using a suite of quenching experiments, in situ spectroscopic analysis, and theoretical calculations. The enhanced photocatalytic H<sub>2</sub>O<sub>2</sub> production over MeO-QN-TA-COF is through 2e⁻ oxygen reduction reaction and water oxidation reaction pathways. Overall, the crucial role of linkage microenvironment modulation in the design of COFs for solar-driven effective photocatalytic H<sub>2</sub>O<sub>2</sub> production. Photocatalysis ; Hydrogen peroxide ; Covalent bond ; Photochemistry ; Triazine ; Chemical engineering ; Oxygen ; Materials science ; Quinoline ; Chemistry ; Hydrogen production ; Oxygen evolution ; Covalent organic framework ; Catalysis ; Nanotechnology ; Organic chemistry ; Physical chemistry ; Electrode ; Electrochemistry Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Jian Lei | Hongyuan Yang | Bo Weng | Yu‐Ming Zheng | Shifu Chen | Prashanth W. Menezes | Sugang Meng
Source: Advanced Energy Materials (article, 2025-05-02)
Field: Materials Science — Materials Chemistry

Optimization of Adsorption Sites for Selective Hydrobenzoin and Syngas Production in a Single Photoredox Cycle Abstract Integrating benzyl alcohol oxidation with carbon dioxide (CO 2 ) reduction in a single photoredox catalysis is of high economic and practical interest. However, it remains challenging to controllably regulate the selectivity of specific C─C coupling chemicals (oxidation products) and the ratio of carbon monoxide and hydrogen (CO/H 2 ) for syngas (reduction products). Herein, an efficient photocatalyst consisting of CdS nanorods decorated by Ni 2 P (NP/CdS) is developed, which achieves remarkable performance, producing C─C coupling hydrobenzoin (HB) with an excellent yield of ≈315.4 µmol g −1 h −1 and selectivity of ≈90%. This performance originates from the optimized adsorption of benzaldehydes and protons, promoting the generation of the critical radical intermediates (•CH(OH)Ph). Meanwhile, the favorable desorption of •CH(OH)Ph and HB from the binding sites is attained. On the other hand, by increasing the Ni 2 P content in NP/CdS, the CO/H 2 ratio can be adjusted across a wide range (from ≈15:1 to ≈2.6:1), enabling syngas compositions suitable for industrial feedstock applications. This tunability is attributed to the lower CO 2 affinity of the Ni 2 P phase compared to CdS while demonstrating higher activity for H 2 evolution. This work presents a novel approach for selectively and efficiently producing HB and tunable syngas simultaneously. Syngas ; Materials science ; Adsorption ; Photoredox catalysis ; Process engineering ; Chemical engineering ; Organic chemistry ; Catalysis ; Chemistry ; Photocatalysis ; Engineering Catalytic Processes in Materials Science ; Carbon Dioxide Capture Technologies ; Catalysts for Methane Reforming
Authors: Huijie Li | Jie Fan | Min Ran | Rahul Anil Borse | Shaoxia Lin | Daqiang Yuan
Source: Angewandte Chemie International Edition (article, 2025-04-08)
Field: Materials Science — Materials Chemistry

Design and Construction of D‐A‐Extended 3D Covalent–Organic Frameworks for Boosting Photocatalytic Hydrogen Evolution The development of donor-acceptor (D-A) covalent-organic frameworks (COFs) has emerged as a promising strategy for enhancing photocatalytic performance. Although most studies have concentrated on 2D COFs, research into their 3D counterparts remains limited. In this study, we rationally designed and synthesized a carbazoyl dicyanobenzene derivative (TBFCC) as an intrinsic D-A building block. By selecting TAPA, TAPB, and TAPT as the donor, acceptor-π, and acceptor donors, respectively, we synthesized three distinct D-A-extended COF materials: D-D-A, A-π-D-A, and A-D-A. Among these, 3D-TAPT-COF, featuring an A-D-A structure, exhibited the highest hydrogen evolution rate of 31.3 mmol g<sup>-1</sup> h<sup>-1</sup>, surpassing most previously reported 3D COF-based photocatalysts. This superior performance is attributed to its A-D-A configuration, which provides multiple charge transfer pathways in 3D space, overcoming the electron transport limitations inherent in 2D COFs. Consequently, this feature facilitates efficient separation of photogenerated charges within the framework and reduces carrier recombination, thereby optimizing photocatalytic efficiency. Photocatalysis ; Acceptor ; Covalent bond ; Materials science ; Boosting (machine learning) ; Covalent organic framework ; Derivative (finance) ; Electron acceptor ; Photochemistry ; Nanotechnology ; Chemistry ; Computer science ; Catalysis ; Physics ; Organic chemistry Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Yazhou Shuang | Yirong Zhang | Hongkang Wang | Longyang Li | Xue-Li Hao | Zelin Ma | Shiyuan Wang | Jiulong Wang | Jinpeng Wang | Xiubo Yang | Pengfei Guo | Fei Xu | Hongyue Wang | Qian Ye | Wei Liu | Jie Jian | Hongqiang Wang
Source: Advanced Materials (article, 2025-04-08)
Field: Materials Science — Materials Chemistry

Proton‐Mediated Topological Interlayer Shift in 2D Covalent Organic Frameworks for Efficient Photocatalysis The interlayer carriers dynamics are of significance in optoelectronic applications of 2D donor-acceptor (D-A) covalent organic frameworks (COFs), while are challenged by the delicate control over the inherently variable and sensitive interlayer interaction. Present work demonstrates an efficient proton-mediation strategy that allows for the precise regulation of interlayer shift of 2D D-A COFs for facilitated charge transfer and exciton dissociation. Exemplified by three imine-linked D-A COFs (IMDA), mild proton-mediation generates an eclipsed AA stacking (IMDA-AA) featuring in-plane D-A pairs and fully overlapping D-A π-conjugations, while excessive proton-mediation disrupts these conjugations, resulting in a slipped AA stacking (IMDA-SAA) with out-of-plane D-A pairs. Further analysis reveals that the interlayer topology of eclipsed AA stacking of IMDA favors for the synergistically optimized charge transfer dynamics, including enhanced intralayer charge transport with reduced exciton binding energy, and boosted interlayer exciton dissociation. IMDA-AA COF delivers an improved hydrogen evolution rate up to 171.2 mmol g<sup>-1</sup>h<sup>-1</sup> under visible light illumination in the presence of 1.5 wt.% Pt co-catalysts, which is as far as is known the highest value among the reports of 2D COFs based photocatalysis. Present work will provide an important avenue of addressing the topology-governed charge transfer dynamics within COFs for solar energy conversion. Stacking ; Photocatalysis ; Exciton ; Materials science ; Dissociation (chemistry) ; Topology (electrical circuits) ; Acceptor ; Charge carrier ; Chemical physics ; Proton ; Covalent bond ; Hydrogen bond ; Crystallography ; Nanotechnology ; Photochemistry ; Catalysis ; Physical chemistry ; Chemistry ; Physics ; Molecule ; Optoelectronics ; Condensed matter physics ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Shengguo Hu | Ming‐Yi Li | Jiawen Xu | Hongrui Zhang | Shanghang Zhang | Tie Jun Cui | Philipp del Hougne | Lianlin Li
Source: Light Science & Applications (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electromagnetic metamaterial agent Metamaterials have revolutionized wave control; in the last two decades, they evolved from passive devices via programmable devices to sensor-endowed self-adaptive devices realizing a user-specified functionality. Although deep-learning techniques play an increasingly important role in metamaterial inverse design, measurement post-processing and end-to-end optimization, their role is ultimately still limited to approximating specific mathematical relations; the metamaterial is still limited to serving as proxy of a human operator, realizing a predefined functionality. Here, we propose and experimentally prototype a paradigm shift toward a metamaterial agent (coined metaAgent) endowed with reasoning and cognitive capabilities enabling the autonomous planning and successful execution of diverse long-horizon tasks, including electromagnetic (EM) field manipulations and interactions with robots and humans. Leveraging recently released foundation models, metaAgent reasons in high-level natural language, acting upon diverse prompts from an evolving complex environment. Specifically, metaAgent's cerebrum performs high-level task planning in natural language via a multi-agent discussion mechanism, where agents are domain experts in sensing, planning, grounding, and coding. In response to live environmental feedback within a real-world setting emulating an ambient-assisted living context (including human requests in natural language), our metaAgent prototype self-organizes a hierarchy of EM manipulation tasks in conjunction with commanding a robot. metaAgent masters foundational EM manipulation skills related to wireless communications and sensing, and it memorizes and learns from past experience based on human feedback. Computer science ; Human–computer interaction ; Robot ; Metamaterial ; Context (archaeology) ; Artificial intelligence Metamaterials and Metasurfaces Applications ; Energy Harvesting in Wireless Networks ; Indoor and Outdoor Localization Technologies
Authors: Qibing Xi | Qingmin Chen | Waqas Ahmad | Jing Pan | Songguang Zhao | Yu Xia | Qin Ouyang | Quansheng Chen
Source: Food Chemistry (article, 2025-03-31)
Field: Chemistry — Analytical Chemistry

Quantitative analysis and visualization of chemical compositions during shrimp flesh deterioration using hyperspectral imaging: A comparative study of machine learning and deep learning models Hyperspectral imaging ; Flesh ; Shrimp ; Artificial intelligence ; Visualization ; Deep learning ; Computer science ; Pattern recognition (psychology) ; Machine learning ; Chemistry ; Biology ; Ecology ; Food science Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Meat and Animal Product Quality
Authors: Daisy Maria Saju | R. Sapna | Utpal Deka | K. Hareesh
Source: Journal of Power Sources (review, 2025-05-17)
Field: Materials Science — Materials Chemistry

MXene material for supercapacitor applications: A comprehensive review on properties, synthesis and machine learning for supercapacitance performance prediction Rapidly increasing population has raised demand for energy thus elevating the research on energy storage devices. Supercapacitors, with its wide range of features including high capacitance, high power density, and high cyclic stability has proved itself to be a remedy to the energy crisis faced globally. The advent of MXenes, a class of two-dimensional transition metal carbides or nitrides (TMCN) having excellent features including good electrical conductivity, pseudocapacitive nature and hydrophilic nature makes it as a potential material for the efficient electrode for supercapacitor application. This material offers a blend of metallic conductivity and abundant redox-active sites, therefore enabling charge storage mechanisms like electric double-layer capacitance and pseudocapacitance mechanisms contributing to clean and affordable energy. In this paper, we review the advancements in research on MXene material for supercapacitor application, including the properties, synthesis techniques of MXene ranging from HF etching to environment friendly fluoride-free approaches, MXene-based materials for supercapacitor application, and much more. Additionally, ML approaches for predicting supercapacitor performance are also discussed. This review provides a holistic and forward-thinking perspective of MXenes in supercapacitor applications, addressing critical challenges and outlining future research directions that are indispensable to bridge the gap that exists between academic advancement and industrial implementation. • MXene materials for supercapacitor applications is discussed. • MXene and their composites showed improved electrochemical performance. • Practical applications and market analysis of supercapacitors is studied. • ML has been used to predict the performance of supercapacitor materials. Supercapacitor ; Computer science ; Materials science ; Engineering ; Nanotechnology ; Chemistry ; Capacitance ; Electrode MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Advanced Memory and Neural Computing
Authors: Jinfeng Hou | Xiaonan Liu | Haiyue Sun | Ying He | Shunda Qiao | Weijiang Zhao | Sheng Zhou | Yufei Ma
Source: Analytical Chemistry (article, 2025-02-27)
Field: Chemistry — Spectroscopy

Dual-Component Gas Sensor Based on Light-Induced Thermoelastic Spectroscopy and Deep Learning In this paper, an acetylene-carbon dioxide dual-component gas sensor based on light-induced thermoelastic spectroscopy and deep learning is reported for the first time. Two lasers with wavelengths of 1530 and 1577 nm were coupled by a wavelength division multiplexer to excite the two gas molecules. The sensor combined four algorithms, namely, sparrow search algorithm (SSA), convolutional neural network (CNN), bidirectional gated recurrent unit neural network (BiGRU), and attention mechanism (Attention), to achieve two-component gas concentration inversion in three cases, in which the overlap of the two gas spectral lines is different. The advantage of the combination of the SSA-CNN-BiGRU-Attention model is that the weight can be assigned according to the characteristics of the second harmonic (2<i>f</i>) signal itself, and the optimal parameters can be automatically found. The SSA-CNN-BiGRU-Attention model effectively improved the accuracy of concentration inversion and significantly reduced the mean relative error (MRE). The experimental results show that the <i>R</i>-square values of the test set are all greater than 0.99, and the MRE is less than 1.2%, showing a high concentration inversion accuracy. This work provides instructions for the absorption line overlap in dual-component gas detection and is expected to be applied to the study of concentration inversion of more gas components in the future. Chemistry ; Thermoelastic damping ; Component (thermodynamics) ; Dual (grammatical number) ; Spectroscopy ; Biological system ; Chemical physics ; Analytical Chemistry (journal) ; Chromatography ; Thermodynamics ; Astronomy Spectroscopy and Laser Applications ; Advanced Chemical Sensor Technologies ; Gas Sensing Nanomaterials and Sensors
Authors: Zhihong Chen | Bingyan Li | Yiqing Zhang | Xin‐Yue Shang | Cheng Ma | Weiwei Gao | Zhiling Zhu
Source: Materials Horizons (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Bioinspired rational design of nanozymes Nanozymes, an emerging class of artificial enzymes, have attracted increasing attention for their potential in environmental monitoring, industrial catalysis, food safety, and biomedicine. To date, more than 1500 nanomaterials have been identified with enzyme-like activities, some demonstrating catalytic performances that match or even exceed those of natural enzymes. Despite this progress, key challenges remain, including poorly understood catalytic mechanisms, ambiguous structure-activity relationships, and a heavy dependence on nonspecific surface sites, all of which limit the efficiency, selectivity, and broader application of nanozymes. To address these limitations, researchers are turning to nature for inspiration, seeking to reconstruct enzyme active centers at the atomic scale and establish innovative design principles. This review examines the catalytic mechanisms and structural characteristics of natural enzymes, integrating machine learning approaches to investigate nanozyme kinetics, transition state stabilization, electron/proton transfer, and cooperative effects. It highlights bioinspired strategies such as three-dimensional structure design, cofactor incorporation, and artificial organelle systems. Furthermore, the review explores rational nanozyme design using activity descriptors and predictive modeling. Finally, it outlines the transformative potential of artificial intelligence and multiscale simulations in optimizing nanozyme performance, offering a theoretical foundation for the development of next-generation intelligent nanozymes. Rational design ; Nanotechnology ; Materials science Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Digambar S. Sawant | Satish V. Gaikwad | Akash V. Fulari | Mani Govindasamy | S. B. Kulkarni | Deepak P. Dubal | G. M. Lohar
Source: Small (article, 2025-02-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical Specific Capacity and Metal Ion Diffusion Pathway of NiMoO <sub>4</sub> Microspheres for Hybrid Supercapacitors Transition metal molybdates are one of the most prominent materials for energy storage devices. The present investigation establishes a strong correlation between the structure and electrochemical performance of NiMoO<sub>4</sub> through Density Functional Theory (DFT). Initially, the NiMoO<sub>4</sub> microspheres are directly deposited on nickel foam using a hydrothermal method by tuning experimental parameters. When employed as electrode materials, the NiMoO<sub>4</sub> microspheres deliver a specific capacity of 168.9 mAh g<sup>-1</sup> at 1 A g<sup>-1</sup>. In addition, the material retains 80% capacity over 7000 charge-discharge cycles with 98.3% coulombic efficiency, implying its excellent stability. DFT calculations are used to determine specific capacity and potassium ion diffusion for 5 layers of [110] planes of NiMoO<sub>4</sub>. The potential energy landscape is created for [110] plane using the potassium atom minimum hopping algorithm and atomic simulation environment. The DFT results clearly align with the theoretical capacity of 203 mAh g<sup>-1</sup> close to the experimental results. A hybrid supercapacitor (HSC) is also developed with NiMoO<sub>4</sub>//AC cell delivers a specific energy of 56.3 Wh kg<sup>-1</sup> at a specific power of 421 W kg<sup>-1</sup> with negligible capacity loss over 15 000 cycles. This investigation offers the development of battery-type electrodes for hybrid supercapacitors using the fundamental understanding of ion-diffusion in the materials' structure. Microsphere ; Supercapacitor ; Materials science ; Diffusion ; Metal ; Ion ; Chemical engineering ; Nanotechnology ; Electrochemistry ; Chemistry ; Electrode ; Metallurgy ; Physical chemistry ; Thermodynamics ; Organic chemistry ; Engineering Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Electrocatalysts for Energy Conversion