jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhiyuan Cheng | Yao Zhang | Limin Du | Wei Wang | Xiaolei Chai | Mengxian He | Hankun Zhang | Deyan Wu | Jian R. Lu | Sen Zhang | Bo Feng | Linlin Yang | Mingyao Liu | Weiqiang Lü
Source: Journal of Medicinal Chemistry (article, 2025-01-06)
Field: Chemistry — Organic Chemistry

Subtle Structural Modifications Spanning from EP4 Antagonism to EP2/EP4 Dual Antagonism: A Novel Class of Thienocyclic-Based Derivatives The development of dual prostaglandin E<sub>2</sub> receptors 2/4 (EP2/EP4) antagonists represents an attractive strategy for cancer immunotherapy. Herein, a series of 4,7-dihydro-5<i>H</i>-thieno[2,3-<i>c</i>]pyran derivatives with potent EP2/EP4 dual antagonism were discovered by fine-tuned structural modifications. The biphenyl side chain was found to be the key pharmacophore for the transition from EP4 antagonism to EP2/EP4 dual antagonism. The introduction of large sterically hindered segments posed challenges on obtaining EP2 potency, while having minimal impact on EP4 potency. Molecular dynamics simulations verified that the EP2 pocket is relatively narrow compared to EP4, and the key residues surrounding the EP2 pocket impose spatial restrictions on the entry of antagonists. Representative compound <b>29</b> (<b>CZY-1068</b>) significantly reduced PGE<sub>2</sub>-induced expression of immunosuppression-related genes in macrophages. Notably, compound <b>29</b> elicited robust antitumor efficacy in the syngeneic MC38 tumor model. Taken together, this study provides a proof-of-concept for obtaining novel potent dual EP2/EP4 antagonists based on rational structural modifications. Antagonism ; Chemistry ; Agonism ; Dual (grammatical number) ; Stereochemistry ; Receptor ; Biochemistry Synthesis and biological activity ; Fluorine in Organic Chemistry ; Click Chemistry and Applications
Authors: Juan Li | Guijuan Li | Qiyong Chen | Jianghe Feng | Tao Feng | Lili Xi | Weishu Liu | Wenqing Zhang | Ruiheng Liu | Rong Sun
Source: Interdisciplinary materials (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Manipulating Anti‐Site Defects in <i>α</i>‐MgAgSb for Thermoelectric Cooling Enhancement ABSTRACT α ‐MgAgSb is one of the few high‐performance thermoelectric materials near room temperature, thanks to its inherently suppressed lattice thermal conductivity. However, conventional approaches to optimizing electrical properties often inadvertently degrade carrier mobility, adversely impacting thermoelectric performance at lower temperatures. In this study, we discovered in an experiment that Mg‐Ag anti‐site defects exist in the lattice and create staggered nanoscale anti‐site zones in the matrix. This unique structure significantly scatters phonons while having a negligible influence on carrier transport due to the preservation of carrier transport channels. By fine‐tuning the formation energy of Mg‐Ag anti‐sites through Zn doping, both carrier transport and phonon scattering were successfully bolstered. Consequently, a high figure of merit ( zT ) of ~0.45 at 200 K and an average zT of ~0.75 within the low‐temperature range of 200–400 K can be achieved. Furthermore, a single‐pair device constructed using the obtained α ‐MgAgSb and commercial Bi 2 Te 3 legs exhibited a temperature difference of ~56 K at 325 K, showcasing promise for thermoelectric cooling applications. This demonstration underscores the efficiency of anti‐site manipulation as a means to enhance the thermoelectric cooling performance of α ‐MgAgSb. Thermoelectric effect ; Materials science ; Thermoelectric cooling ; Engineering physics ; Optoelectronics ; Engineering ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal Expansion and Ionic Conductivity ; Heusler alloys: electronic and magnetic properties
Authors: Yu-Ming Hung | Jia-Ren Wu | Arun Prakash Periasamy | Nobuyuki Aoki | Chiashain Chuang
Source: Nanotechnology (review, 2025-02-20)
Field: Materials Science — Materials Chemistry

Advances in spin properties of plant leaf-derived graphene quantum dots from materials to applications Over the past decade, graphene quantum dots (GQDs) have gained an inexhaustible deal of attention due to their unique zero-dimensional (0D) and quantum confinement properties, which boosted their wide research implication and reliable applications. As one of the promising 0D member and rising star of the carbon family, plant leaf-derived GQDs have attracted significant attention from scholars working in different research fields. Owing to its novel photophysical properties including high photo-stability, plant leaf-derived GQDs have been increasingly utilized in the fabrication of optoelectronic devices. Their superior biocompatibility finds their use in biotechnology applications, while their fascinating spin and magnetic properties have maximized their utilization in spin-manipulation devices. In order to promote the applications of plant leaf-derived GQDs in different fields, several studies over the past decade have successfully utilized plant leaf as sustainable precursor and synthesized GQDs with various sizes using different chemical and physical methods. In this review, we summarize the Neem and Fenugreek leaves based methods of synthesis of plant leaf-derived GQDs, discussing their surface characteristics and photophysical properties. We highlight the size and wavelength dependent photoluminescence properties of plant leaf-derived GQDs towards their applications in optoelectronic devices such as white light-emitting diodes and photodetectors, as well as biotechnology applications such as<i>in vivo</i>imaging of apoptotic cells and spin related devices as magnetic storage medium. Finally, we particularly discuss possible ways of fine tuning the spin properties of plant leaf-derived GQD clusters by incorporation with superconducting quantum interference device, followed by utilization of atomic force microscopy and magnetic force microscopy measurements for the construction of future spin-based magnetic storage media and spin manipulation quantum devices so as to provide an outlook on the future spin applications of plant leaf-derived GQDs. Materials science ; Quantum dot ; Graphene ; Spin (aerodynamics) ; Nanotechnology ; Condensed matter physics ; Physics ; Thermodynamics Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications
Authors: Zil Fernández-Gutiérrez | T. Easwarakhanthan | Stéphanie Bruyère | D. Pilloud | Silvère Barrat | Fabien Capon
Source: Journal of Alloys and Compounds (article, 2025-03-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tailoring the structural, optical and electrical properties of perovskite nickelates through the Sm content variation in Nd1-xSmxNiO3 thin films for solar thermal applications Perovskite (structure) ; Thin film ; Materials science ; Thermal ; Mineralogy ; Optoelectronics ; Engineering physics ; Nanotechnology ; Chemistry ; Physics ; Crystallography ; Thermodynamics Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Electronic and Structural Properties of Oxides
Authors: Tingting Miao | Rong‐Bin Liang | Yao-Jun Wang | Xiang-Rui Li | Yonghong Xiao | Qing‐Xiao Tong | Jian‐Ji Zhong
Source: ACS Catalysis (article, 2025-12-19)
Field: Chemistry — Organic Chemistry

A General Photoredox Platform for Divergent Couplings of Alkenes with Aliphatic Carbonyls via Ligated Boryl Radicals The activation of aliphatic carbonyls to form ketyl radicals for C–C bond construction remains a formidable challenge, primarily due to their highly negative reduction potentials. Conventional strategies typically rely on stoichiometric metal reductants or strongly reducing conditions. Herein, we disclose a general photoredox platform that leverages ligated boryl radicals to efficiently activate aliphatic carbonyls, thus enabling divergent hydroxyalkylation of alkenes under metal-free and mild conditions. Notably, this strategy accommodates a wide range of alkenes, including α-trifluoromethyl olefins, aliphatic olefins, heteroatom-substituted alkenes, styrenes, and electron-deficient alkenes. Furthermore, by fine-tuning the catalytic system, the coupling of α-CF3 alkenes with aliphatic carbonyls can be selectively directed toward either defluoroalkylation or hydroalkylation products with high chemoselectivity, highlighting the versatility and tunability of this approach. Mechanistic studies confirm the critical involvement of ligated boryl radicals in the carbonyl activation. The synthetic utility of this protocol is further demonstrated through late-stage functionalization of pharmaceutically relevant molecules. With its broad substrate scope, good functional group compatibility, and programmable selectivity, this method provides a general and practical strategy for functionalization of aliphatic carbonyls. Radical ; Ketyl ; Photoredox catalysis ; Surface modification ; Catalysis ; Reactivity (psychology) ; Substrate (aquarium) ; Functional group Radical Photochemical Reactions ; Fluorine in Organic Chemistry ; Organoboron and organosilicon chemistry
Authors: Michel Sassi | Tom Autrey
Source: The Journal of Physical Chemistry C (article, 2025-03-27)
Field: Materials Science — Materials Chemistry

First-Principles Study of Molecular Hydrogen Activation by Defects in Boron Nitride We used density functional theory simulations in combination with ab initio thermodynamics to determine the H2 partial pressure (pH2)-dependent energetics associated with H2 activation and recovery at various defect sites in hexagonal boron nitride (h-BN). We found that some defects are very reactive with hydrogen, thereby definitely trapping hydrogen in defective h-BN. However, depending on hydrogen partial pressure, less reactive defect sites can be populated. Because of the lower binding capability of these sites, they would allow hydrogen to be recycled and recovered. For small defect sizes, we found that hydrogen preferentially binds to nitrogen sites by forming N–H bonds, and if no N sites are available then boron sites would be the next to bind hydrogen. Hydrogen dissociation via frustrated Lewis pair is found to be more favorable than forming only N–H bonds but only if the defect size is large enough to accommodate steric effects. For specific conditions such as T = 400 K, pH2 = 1 bar, and only considering one molecular H2 per defect, three defects, namely, the N monovacancy, 3V(1B2N), and hexagonal 6V(3B3N) could play a role in both the activation and recycling of H2 as they would be reacting enough to allow a favorable splitting of H2 while not binding too strongly to allow its recovery. More broadly, a range of pH2 and hydrogen loading conditions were investigated for different types of defects and the finding suggests that pH2 could be used to fine-tune the Gibbs free energy of hydrogenation, thereby allowing several types of defects at different hydrogen loading contents to play a role in the activation/recovery process of H2 in defective h-BN. Boron nitride ; Boron ; Materials science ; Hydrogen ; Nitride ; Nanotechnology ; Chemistry ; Organic chemistry Boron and Carbon Nanomaterials Research ; MXene and MAX Phase Materials ; Metal and Thin Film Mechanics
Authors: Jinming Zhang | Jihang Zhang | Jiale Chen | Xiao Zhang | Jinglan Wu | Pengpeng Yang | Fengxia Zou | Hanjie Ying | Wei Zhuang
Source: Talanta (article, 2025-01-08)
Field: Materials Science — Surfaces, Coatings and Films

Exploiting unique NP1 interface: Oriented immobilization via electrostatic and affinity interactions in a tailored PDA/PEI microenvironment enhanced by concanavalin A Chemistry ; Adsorption ; Covalent bond ; Immobilized enzyme ; Concanavalin A ; Enzyme ; Combinatorial chemistry ; Michaelis–Menten kinetics ; Chemical engineering ; Biophysics ; Chromatography ; Enzyme assay ; Biochemistry ; Organic chemistry Polymer Surface Interaction Studies ; Enzyme Catalysis and Immobilization ; Advanced biosensing and bioanalysis techniques
Authors: Asif Mohammed Arfi | M. Ajaz un Nabi | M. H. Mia | Omar Alsalmi | Muhammad Athar Uddin | Md. Zahid Hasan
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

First-principles insights into thermo-mechanical, electronic, and optical properties of Hf <sub>2</sub> AC (A = Cl, Br) MAX phases through A-site halogen tuning In this study, we conduct a comprehensive first-principles investigation of the mechanical, electronic, optical, and thermo-mechanical properties of Hf<sub>2</sub>AC MAX phases, where the A-site halogen is varied between Cl and Br. We use density functional theory to look into how changing the A-site atom affects the structural stability and other functional properties of these layered ternary carbides. Structural analysis reveals that replacing Cl with the larger Br atom increases lattice constants and unit cell volume, aligning with the atomic size trend. Both phases satisfy key stability criteria, including thermodynamic, mechanical, and dynamic stability, confirmed by formation energies, elastic constants, and phonon dispersions. Mechanical property analysis shows that Hf<sub>2</sub>BrC has slightly reduced stiffness compared to Hf<sub>2</sub>ClC due to weaker Hf-Br bonding, though both maintain ductility and mechanical robustness. Thermo-mechanical parameters, such as Debye temperature, melting point, and thermal conductivity, are influenced by halogen mass and bonding character. Thermo-lattice properties, including heat capacity and the Grüneisen parameter, further support their thermal stability over a broad temperature range. The electronic band structures and density of states show that both compounds act like metals, with Hf d-orbitals at the Fermi level being the most important. Optical properties, derived from the dielectric function, indicate strong activity in the visible and ultraviolet regions. Br substitution causes a red shift in absorption and reflectivity spectra, enhancing plasmonic and photonic behavior. High reflectivity and photoconductivity beyond the plasma frequency highlight their potential in optoelectronic and UV shielding applications. The ability to fine-tune these materials through atomic-level modifications opens new pathways for designing MAX phases with tailored performance for use in coatings, electronics, and energy-related applications. Debye model ; Density functional theory ; Oscillator strength ; Ternary operation ; Halogen ; Atom (system on chip) ; Density of states ; Thermal stability ; Phonon ; Band gap MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research ; Ferroelectric and Negative Capacitance Devices
Authors: Anjana Vinod | D. Arvindha Babu | W. Madhuri
Source: Intermetallics (article, 2025-07-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Near room temperature magnetocaloric effect in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:mrow><mml:mi mathvariant="bold-italic">C</mml:mi><mml:mi mathvariant="bold-italic">o</mml:mi></mml:mrow></mml:math>: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"><mml:mrow><mml:mi mathvariant="bold-italic">L</mml:mi><mml:mi mathvariant="bold-italic">a</mml:mi><mml:msub><mml:mrow><mml:mi mathvariant="bold-italic">F</mml:mi><mml:mi mathvariant="bold-italic">e</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant="bold">13</mml:mn><mml:mo>−</mml:mo><mml:mi mathvariant="bold-italic">x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="bold-italic">S</mml:mi><mml:mi mathvariant="bold-italic">i</mml:mi></mml:mrow><mml:mi mathvariant="bold-italic">x</mml:mi></mml:msub></mml:mrow></mml:math> ribbons through melt Spinning: Boosting <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg"><mml:mrow><mml:mi mathvariant="bold-italic">δ</mml:mi><mml:msub><mml:mi mathvariant="bold-italic">T</mml:mi><mml:mrow><mml:mi mathvariant="bold-italic">F</mml:mi><mml:mi mathvariant="bold-italic">W</mml:mi><mml:mi mathvariant="bold-italic">H</mml:mi><mml:mi mathvariant="bold-italic">M</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math> and Curie temperature Magnetic refrigeration ; Materials science ; Algorithm ; Artificial intelligence ; Physics ; Computer science ; Magnetization Magnetic and transport properties of perovskites and related materials ; Magnetic Properties of Alloys ; Shape Memory Alloy Transformations
Authors: Suyu Jin | Zhongheng Fu | Guangxuan Song | Jiamin Pei | Haiyan Gong | Lingwei Ma | Dawei Zhang
Source: Corrosion Science (article, 2025-07-28)
Field: Materials Science — Materials Chemistry

Understanding and optimization of large language models for corrosion inhibition efficiency prediction Corrosion ; Computer science ; Materials science ; Metallurgy Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Monica Keszler | Iliya Radulov | Fernando Maccari | Tuğba Mutuk | Martin Krengel | Oliver Guillon | Oliver Gutfleisch | Martin Bram
Source: Powder Metallurgy (article, 2025-04-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Field assisted sintering and spark plasma texturing of Nd–Fe–B magnets with anisotropic magnetic properties Field assisted sintering technologies like spark plasma sintering (FAST/SPS) are attractive alternative methods for the processing of nanocrystalline Nd–Fe–B magnets with well-pronounced anisotropic magnetic properties. This work aims to investigate the potential of hot deformation through FAST/SPS, a method commonly referred to as spark plasma texturing (SPT). SPT with its fine-tuned and closely monitored parameters of heating rate and applied uniaxial pressure has the possibility to yield further refined microstructure and reproducibility when compared to traditional hot deformation. This fine control has the potential to expand beyond the consolidation of nanocrystalline melt-spun starting powder and into other starting materials. Here, the focus is on two different routes of SPT both starting from the same commercial melt-spun Nd–Fe–B powder (Magnequench MQU-F). One deals with the SPT of semi-dense MQU-F compacts (∼70% density), while the other focuses on deformation of MQU-F fully dense compacts. Semi-dense compact SPT could lead to new routes for the consolidation of anisotropic Nd–Fe–B magnet scrap without inducing excessive grain growth, while dense compact SPT has more potential for highly textured microstructure. The best balance of properties for a magnet produced from a semi-dense compact was B r = 1.18 T, H cJ = 1203 kA m −1 and (BH) max = 249 kJ m −3 , which was achieved by deforming a semi-dense compact at 800 °C applying a pressure of 100 MPa. When starting from a dense compact, the best performance was B r = 1.38 T, H cJ = 1180 kA m −1 and (BH) max = 353 kJ m −3 . Here, deformation was performed at 750 °C under 70 MPa of pressure. Spark plasma sintering ; Materials science ; Magnet ; Anisotropy ; Sintering ; Plasma ; Magnetic field ; SPARK (programming language) ; Composite material ; Metallurgy ; Field (mathematics) ; Mechanical engineering ; Optics ; Nuclear physics Magnetic Properties of Alloys ; Hydrogen Storage and Materials ; Rare-earth and actinide compounds
Authors: Yingge Dong | Bo Zhu | Zhong‐Min Su | Wei Guan
Source: Journal of Catalysis (article, 2025-03-24)
Field: Materials Science — Materials Chemistry

Theoretical insights and predictions: Photocatalytic functionalization of C(sp3)−H bonds in methane using [W10O32]4− Chemistry ; Methane ; Photocatalysis ; Surface modification ; Catalysis ; Photochemistry ; Chemical engineering ; Organic chemistry ; Physical chemistry Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Meihui Yi | Guangcheng Long | Minghui Shangguan | Fan Wang
Source: Construction and Building Materials (article, 2025-07-31)
Field: Materials Science — Materials Chemistry

Decoding the pH-controlled hydration of magnesium potassium phosphate cement: Synergistic effects of MgO variants and borax Borax ; Magnesium ; Cement ; Potassium ; Phosphate ; Magnesium phosphate ; Potassium phosphate ; Chemistry ; Inorganic chemistry ; Materials science ; Metallurgy ; Biochemistry ; Organic chemistry Magnesium Oxide Properties and Applications ; Layered Double Hydroxides Synthesis and Applications
Authors: Kian Kit Cheah | Fu Qi Chua | Yunxiang Zhang | Zhuofan Lin | Yuxin Ji | Yuhang Zhang | Xinfei Guo | Harikrishnan Ramiah | Yongfu Li
Source: IEEE data descriptions. (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Descriptor: A <u>Co</u> rpus of Synthesizable Verilog <u>R</u> TL Modules Dataset for <u>E</u> DA Research (CORE) This paper introduces the Verilog Core Dataset (CORE), a systematically curated corpus of 137 synthesizable Verilog HDL modules spanning 24 distinct categories of digital logic designs Unlike existing RTL benchmark suites that suffer from outdated designs, inconsistent quality, and limited configurability, CORE is purpose-built to address these limitations through a rigorous methodology that combines large language model (LLM)-assisted code generation, human expert refinement, and comprehensive verification pipelines. Each module is accompanied by a respective testbench for functional simulation, and adheres to Verilog-1995 and SystemVerilog-2012 standards, ensuring broad tool compatibility and synthesis readiness. CORE’s parameterized and scalable designs enable structural variation, making it uniquely suited for ML4EDA research, design-space exploration, and Design-Technology Co-Optimization (DTCO) workflows. By offering a reproducible, extensible, and standards-compliant RTL corpus, CORE establishes a new foundation for benchmarking, education, and innovation in digital system design. Verilog ; Parameterized complexity ; Scalability ; Hardware description language ; Benchmark (surveying) ; Functional verification ; Core (optical fiber) ; VHDL Machine Learning in Materials Science
Authors: Songzhi Tang | Cheng Wang | Shengjie Xia | Zhisheng Fu | Tao Xu
Source: Applied Organometallic Chemistry (article, 2025-02-26)
Field: Chemistry — Organic Chemistry

Regulation of the Components in Broad Molecular Weight Distribution Polyethylene by <i>C</i><sub>2</sub>‐Symmetric <i>α</i>‐Diimine Nickel Catalysts With Different <i>N</i>‐Aryl Substituents ABSTRACT Among the catalyst design strategies for α ‐diimine nickel systems, the C 2 ‐symmetric strategy is an effective and widely used approach. To investigate the steric effect of the N ‐aryl substitutes on the isomerization behavior of C 2 ‐symmetric catalysts and the properties of ethylene polymerization, a series of α ‐diimine nickel complexes were constructed by introducing phenyl and alkyl groups on the N ‐aryl ortho ‐ and para ‐positions. From 40°C to 80°C, Ni1 ~ Ni5 exhibited highly ethylene polymerization activity (10 7 g mol −1 h −1 ), yielding broadly distributed or bimodal polyethylene dominated by high molecular weight component. This is attributed to the rotation of the N ‐aryl bond resulting in the presence of both anti and syn isomers. Increasing the temperature or decreasing the size of the ortho ‐alkyl substitutes results in a faster conversion rate between the syn and anti isomers. It is believed that at higher temperatures or with larger N ‐aryl ortho ‐alkyl groups, the catalyst tends to exist in a more stable anti conformation. As a result, the bimodal polyethylene products are dominated by high molecular weight component in adjustable proportions and exhibit good mechanical and processing properties, showing great prospects for the application of solar cell package films. Chemistry ; Diimine ; Nickel ; Aryl ; Catalysis ; Polyethylene ; Polymer chemistry ; Organic chemistry Organometallic Complex Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Carbon dioxide utilization in catalysis