jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhi Li | Huiju Lee | Chris Wolverton | Yi Xia
Source: npj Computational Materials (article, 2025-12-24)
Field: Materials Science — Materials Chemistry

High-throughput computational framework for high-order anharmonic thermal transport in cubic and tetragonal crystals Accurate first-principles prediction of lattice thermal conductivity (κL) remains challenging in identifying materials with extreme thermal behavior. While the harmonic approximation with three-phonon scattering (HA + 3ph) is now routine, reliable κL prediction often requires higher-order anharmonic effects, including self-consistent phonon renormalization, three- and four-phonon scattering, and off-diagonal heat flux (SCPH + 3, 4ph + OD). We present a state-of-the-art high-throughput workflow that unifies these effects and apply it to 773 cubic and tetragonal crystals spanning diverse chemistries and structures. From 562 dynamically stable compounds, we assess the hierarchical impacts of higher-order anharmonicity. For around 60% of materials, HA + 3ph predictions closely match those from SCPH + 3, 4ph + OD. SCPH generally increases κL, by over 8 times in extreme cases, whereas four-phonon scattering universally suppresses κL, sometimes to 15% of the HA + 3ph value. Off-diagonal contributions are negligible in high-κL systems but can rival diagonal terms in highly anharmonic low-κL compounds. We highlight four case studies, Rb2TlAlH6, Cu3VSe4, CuBr, and KTlCl4, that exhibit distinct extreme behaviors. This work delivers not only a robust workflow for high-fidelity κL dataset but also a quantitative framework to determine when higher-order effects are essential. The hierarchy of κL results, from the HA + 3ph to SCPH + 3, 4ph + OD level, offers a scalable, interpretable route to discovering next-generation extreme thermal materials. Anharmonicity ; Tetragonal crystal system ; Phonon ; Scattering ; Lattice (music) ; Workflow ; Thermal conductivity Thermal and Kinetic Analysis ; Machine Learning in Materials Science ; Thermal Expansion and Ionic Conductivity
Authors: Xin Gao | Duan Xiao
Source: ChemistrySelect (article, 2025-12-01)
Field: Chemistry — Inorganic Chemistry

From Macrokinetics to Microkinetics: A Perspective on Integrated and Rational Kinetic Comparison of Different Metal Catalysts for Carbonyl Hydrogenation ABSTRACT Metal catalysts stand in the central position for carbonyl hydrogenation reactions. Comparison of catalyst activities and stabilities on different metal catalysts is ubiquitous and greatly beneficial to the design and screening of metal catalysts. For the sake of finding fundamental distinctions and further intensifying the design and screening process, a integrated and rational comparison from macrokinetics to microkinetics is highly required. In this article, we outline a general method of comparing intrinsic kinetics and avoiding pitfalls on different metal catalysts in carbonyl hydrogenation and then walk through the major aspects of comparison, such as intrinsic initial rates, initial deactivation profiles, apparent kinetics, kinetic isotope effects, reaction mechanism, and microkinetics. Finally, a case study on the integrated and rigorous kinetic comparison in carbonyl hydrogenation reactions over different noble metal catalysts is carried out. Overall, this article is expected not only to highlight the great importance of comprehensive and reasonable catalyst comparison for carbonyl hydrogenation but also to extend the scope of such comparison strategy further to other catalytic reactions and other types of solid catalysts for effective catalyst design and screening. Catalysis ; Metal carbonyl ; Metal ; Rational design ; Kinetic energy ; Heterogeneous catalysis ; Kinetics Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Christian Ehm | Gianluigi Galasso | Antonio Vittoria | P Oriente | Luigi Maiale | Peter H. M. Budzelaar | Roberta Cipullo | Vincenzo Busico
Source: Dalton Transactions (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Electronic effects in early transition metal catalyzed olefin polymerization: challenges in featurization and descriptor strengths and weaknesses In olefin polymerization, even seemingly simple concepts like the influence of electronic effects have sometimes eluded qualitative understanding despite 70 years of continuing research in the field. Of course, the intimate coupling of electronic and steric effects that olefin polymerization is so famous for might be simply too complex, with data science approaches - which are rapidly gaining adoption in catalysis - being the only way to solve the puzzle. Data science relies on machine-readable features or descriptors that encode essential aspects of the catalysts, and the accuracy of models depends both on the quality of data and featurization. Here, we show that some of the basic assumptions used so far (in any kind of modelling) may be flawed to the extent that they prevent accurate evaluation (and separation) of steric and electronic effects. We undertake a comprehensive analysis of the suitability of different model structures for data science approaches and analyze the performance, reliability, and data spacing of common electronic descriptors determined thereof for several group 3 and group 4 metal complexes. The insight developed in this work points not only to the complexity of the underlying chemistry being problematic but also to the inefficiency of many commonly employed descriptors in properly capturing electronic effects relevant for olefin polymerization. Recognizing the strengths and weaknesses of various approaches may help researchers select appropriate features/descriptors and better understand the scope of models beyond the initial training data. Steric effects ; Electronic effect ; Olefin fiber ; Strengths and weaknesses ; Quality (philosophy) ; Electronic structure ; Simple (philosophy) ; Relevance (law) Machine Learning in Materials Science ; Organometallic Complex Synthesis and Catalysis ; Synthetic Organic Chemistry Methods
Authors: Weicong Fu | Tian Huang | Yixin Wang | Jing Zhao | Jianliang Shen | Qining Yang
Source: Research Square (preprint, 2025-08-08)
Field: Materials Science — Materials Chemistry

Simple-Synthesis VO₂ Nanoparticles as Robust Nanozymes for Synergistic Antibacterial Therapy and Abscess Repair Photothermal therapy ; Reactive oxygen species ; Biocompatibility ; Biofilm ; Multiple drug resistance ; Antibacterial activity ; Nanoparticle ; Nanotechnology ; Chemistry ; Antibiotics ; Bacteria ; Materials science ; Biology ; Biochemistry Advanced Nanomaterials in Catalysis ; Vanadium and Halogenation Chemistry ; Advanced Photocatalysis Techniques
Source:  (article, 2025-03-05)
Field: Materials Science — Materials Chemistry

Novel method for the Synthesis of magnetic Copper-Iron Oxide Nanocomposite and Its Anti-Corrosion Activity on Carbon steel By examining many exterior aspects, morphology offers crucial classification criteria for plants.Vitex agnuscastus L. (Chaste tree) and Tecoma stans (Yellow bells) which are fantastic for the landscaping of the house were chosen in the current study.Some parts of these two plants were examined to investigate morphological features to facilitate their recognition in our gardens and not be confused with other plants.Important morphological variations appeared in chaste tree flowers colors.This plant appeared to have different varieties which have flowers (white, Pink.Purple) in colors.The morphology of flowers.fruits and seeds for the two plants revealed an important taxonomical feature.On the other hands.Trichomes appeared in the male reproductive organ for the two plants.Despite the modern approach in botany the morphology represents the basic and important study to identify different plants species and varieties. Nanocomposite ; Copper ; Corrosion ; Materials science ; Carbon fibers ; Metallurgy ; Carbon steel ; Oxide ; Iron oxide ; Nanotechnology ; Composite material ; Composite number Magnetic Properties and Synthesis of Ferrites ; Magnesium Oxide Properties and Applications ; Pigment Synthesis and Properties
Authors: Navdeep Kaur | K. Sudhakar | M.R Mohamed
Source: Acta Electronica Malaysia (article, 2025-07-02)
Field: Materials Science — Materials Chemistry

NEXT-GENERATION SOLAR OPTOELECTRONICS: THE CRITICAL ROLE OF SEMICONDUCTOR CRYSTAL GROWTH Recent breakthroughs in semiconductor crystal growth are fundamentally transforming next-generation solar optoelectronic devices. Controlled synthesis of high-quality III-V semiconductors, 2D materials, and hybrid perovskites now enables precise tuning of band gap, charge carrier mobility, and light-matter interactions. Innovations such as chemical vapor transport (CVT) for large-area SnS₂ (2.15 eV bandgap) and strain-minimized organic-inorganic interfaces directly address the longstanding challenges of structural defects and scalability. Perovskite crystal engineering, for example, achieves high carrier mobility and solution-processability, which are essential for flexible solar cells. Integration with silicon platforms is advancing through lattice mismatch mitigation using buffer layers and post-growth annealing, ensuring high-quality epitaxial layers. Enhanced crystallinity in organic semiconductors, achieved via van der Waals growth, reduces interfacial defects and improves charge transport in hybrid systems. Scalable production methods, such as iodine-mediated CVT, are accelerating the transition to cost-effective, large-area optoelectronic devices. By bridging material innovation and manufacturing-readiness, this review demonstrates how crystal growth advances are enabling high-efficiency photovoltaics, LEDs, and photo detectors for future energy and communication systems. Semiconductor ; Perovskite (structure) ; Silicon ; Epitaxy ; Crystal growth ; Charge carrier ; Crystallinity ; Heterojunction ; Crystal (programming language) ; van der Waals force 2D Materials and Applications ; Perovskite Materials and Applications ; Chemical and Physical Properties of Materials
Authors: Thi Phuong Nguyen | Nhat Minh Nguyen | Minh Tuan Tran | Hoai Nhan Luong | Le Thai Duy | Hien D. Tong | Thanh Truc Pham | Vinh Quang Dang
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Research on developing SERS substrates based on a ZnO porous membrane decorated with silver nanoparticles aimed at detecting low concentrations of Rhodamine B Recently, Ag-decorated ZnO has been explored for detecting the residual organic toxins through surface-enhanced Raman scattering (SERS), based on the local surface plasmonic resonance (LSPR) effect. In this study, we presented the composite of Ag/ZnO nanoparticles with a porous structure, supported by polystyrene (PS), for fabricating SERS substrates to detect Rhodamine B (RhB) at low concentration. In this structure, Ag nanoparticles (NPs) enhance the Raman signals <i>via</i> the electromagnetic mechanism (EM), while ZnO contributes to signal enhancement through the chemical mechanism (CM). PS microspheres improve the adhesion of Ag/ZnO on substrates and enable the formation of a porous structure in the membrane. At an excitation wavelength of 532 nm, the SERS intensity of RhB at 1645 cm<sup>-1</sup> exhibits a linear relationship with RhB concentration. The limit of detection (LOD) and enhancement factor (EF) for the porous Ag/ZnO structure are calculated to be 7.9 × 10<sup>-6</sup> ppm and 3.08 × 10<sup>6</sup>, respectively. The innovative porous architecture is advantageous for Raman signal generation and therefore well-suited for detecting residual organic toxins in agricultural products. Raman scattering ; Rhodamine B ; Silver nanoparticle ; Porosity ; Raman spectroscopy ; Surface plasmon resonance ; Nanoparticle ; Plasmon Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Melamine detection and toxicity
Authors: Manson Jan-Anders E. | Govindaraj Sabarees | S. Surya | L. Thiruvazhimarban
Source: International Journal For Multidisciplinary Research (article, 2025-10-16)
Field: Materials Science — Materials Chemistry

EXPERIMENTAL STUDY OF THE DEFORMATION BEHAVIOR OF BIODEGRADABLE Mg-CeO2 NANO COMPOSITES This experimental study investigates the deformation behavior ofbiodegradable magnesium(Mg) alloy AZ81 reinforced with cerium oxide (CeO )2nanoparticles. The development of biodegradablematerials is of growing interest invarious industries, particularly in biomedical and environmental applications, wheresustainable and eco-friendly materials are highly desirable. In this study, AZ81-CeO22 nano composites are synthesized using stir casting techniques, with varyingweight percentages of CeO2 2nanoparticles incorporated into the Mg matrix. Tensiletests are conducted toevaluate the mechanical properties and deformation behaviorof the composite materials. Microstructuralanalysis is performed using scanningelectron microscopy (SEM) to examine the distribution of CeO2nanoparticles anddeformation mechanisms within the composite. The results of the study provideinsights into the effects of CeO22 reinforcement on the mechanical properties anddeformation behavior ofbiodegradable Mg alloys, with implications for thedevelopment of advanced materials for sustainable engineering applications. Deformation (meteorology) ; Reinforcement ; Alloy ; Composite number ; Casting ; Nano- ; Cerium oxide Magnesium Oxide Properties and Applications ; Bone Tissue Engineering Materials ; Advanced materials and composites
Authors: Xinhua Dong | Zhen Luo | Tian Tan | Mingti Wang | Juan Li | Qi Zhang | Xiyu Zhang | Shangshi Huang | Yaru Zhang | Wei Wang | Qi Li | Jinliang He
Source: High Voltage (article, 2025-08-01)
Field: Materials Science — Materials Chemistry

Threshold effect of residual catalyst on volume resistivity of polypropylene polymers Abstract Polypropylene (PP) has become the focus of research and development of recyclable polymer dielectric materials because of its excellent electrical and thermal properties. The residual catalyst after PP polymerisation is the main part of ash. It was found that ash particles are uniformly dispersed in the PP matrix. The increase in ash content leads to a gradual decrease in their spacing, and leads to a significant decrease in electrical properties, with a difference of more than one order of magnitude for volume resistivity. The decrease in the ion migration potential barrier caused by the increase of ash content is the key factor in deteriorating the electrical properties of PP. The effect of ash on the electrical properties of PP mainly lies in enhancing the migration of ion carriers. The PP volume resistivity corresponds to an ash threshold of 292 ppm, above which the concentration leads to an increase in ion carriers. The accumulation of carriers leads to internal electric field distortion enhancing the transition ability of carriers and leading to a rapid decrease in the electrical properties of PP. This study provides a feasible reference for the development of high‐performance PP insulation materials for power cables and other applications. Polypropylene ; Residual ; Electrical resistivity and conductivity ; Volume (thermodynamics) ; Polymer ; Materials science ; Catalysis ; Composite material ; Polymer science ; Residual volume ; Computer science ; Chemistry ; Thermodynamics ; Electrical engineering ; Physics ; Organic chemistry ; Engineering ; Algorithm ; Medicine High voltage insulation and dielectric phenomena ; Dielectric materials and actuators ; Advanced Sensor and Energy Harvesting Materials
Authors: Jamil A. Buledi | Sergii Golovynskyi | В. М. Кравченко | Jingping Qü | Iuliia Golovynska | Amber R. Solangi
Source: Semiconductor Physics Quantum Electronics & Optoelectronics (article, 2025-09-24)
Field: Materials Science — Materials Chemistry

MXene-integrated two-dimensional photo-catalysts: A new frontier in sustainable degradation of organic dyes MXene-based two-dimensional (2D) composites, a class of graphene-like transition metal carbides and nitrides, are emerging as excellent materials for photocatalytic applications due to their promising characteristics, including tunable functionalities and a large surface area. To fabricate MXene-based photocatalysts, various synthesis routes are used, namely, hydrothermal, solvothermal, electrostatic self-assembly, and chemical vapor deposition. The solvothermal and hydrothermal synthesis methods enhance crystallinity and accelerate charge transfer, preventing recombination and boosting photocatalytic activity. Furthermore, etching methods influence MXene’s physicochemical properties, impacting pollutant removal efficiency. MXene composites are used as promising photocatalysts to degrade organic dyes, including Congo Red, Methylene Orange, Rhodamine B, and Methy-lene Blue. MXene composites, namely TiO2/Ti3C2, Bi2WO6/Nb2CTx and MXene/g-C3N4, demonstrate excellent photocatalytic performance, achieving over 90% degradation rate under visible irradiation. However, challenges such as scalability, energy consumption, and structural stability need further investigation to optimize their large-scale applications. Photocatalysis ; Hydrothermal circulation ; Degradation (telecommunications) ; Rhodamine B ; Nanocomposite ; Sustainable energy ; Chemical stability ; Chemical vapor deposition ; Crystallinity MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Nanomaterials for catalytic reactions
Authors: М. М. Матаев | З.Б. Сарсенбаева | Marzhan Nurbekova | Moldir Abdraimova | К.Ж. Сейтбекова
Source: SERIES CHEMISTRY AND TECHNOLOGY (article, 2025-09-30)
Field: Materials Science — Materials Chemistry

Fe₀.₈₄Mn₁.₁₂O₃-In₀.₁₂Fe₁.₈₈O₃ КОМПОЗИТІНІҢ СИНТЕЗІ ЖӘНЕ МОРФОЛОГИЯЛЫҚ ТАЛДАУЫ Мақалада Fe₀.₈₄Mn₁.₁₂O₃ және In₀.₁₂Fe₁.₈₈O₃ негізінде алынған композициялық материалдың синтезі және оның морфологиялық ерекшеліктері зерттелді. Мұндай астехиометриялық перовскиттерді синтездеуге арқау болған классикалық 3D перовскиттермен салыстырғанда көпфункциялы қасиеттері мен құрылысының өзгеруі. Синтездеу үшін золь-гель әдісіне негізделген Печини әдісі қолданылды. Фазалық құрамы мен кристаллографиялық мәндері РФТ (рентген фазалы талдау) әдісі арқылы анықталды. Ал, беттік микроөлшемі мен элементтік таралу картасы СЭМ (сканерлеуші электронды микроскоп) талданды. РФТ нәтижелерінен алынған ең жоғарғы интенсивті шыңдардағы сандық мәліметтерге негізделе отырып Шеррер теңдеуі арқылы композиттің орташа микроөлшемдері анықталды. СЭМ нәтижері бойынша 10 μm микросуреттегі беттік орташа өлшемі 0,547 μm екендігі анықталды. FTIR спектроскопиясы арқылы Fe-O және Mn-O байланыстарының тербеліс модалары зерттеліп, 666 см⁻¹ аймағындағы негізгі шың металл-оттегі байланыстарына сәйкес келетіні анықталды. Process (computing) ; Yield (engineering) ; Product (mathematics) Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications ; Pigment Synthesis and Properties
Authors: Xiaohan Ma | Yingqi Ma | Cláudia Eliana Bruno Marino | Alessandro Poma
Source: Ibrain (article, 2025-12-04)
Field: Chemistry — Analytical Chemistry

Molecular imprinting for neurology: Materials, applications, and limitations Abstract Neurological disorders represent one of the most pressing challenges in contemporary medicine, requiring tools that enable early diagnosis, targeted treatment, and deeper mechanistic understanding. Conventional biological agents such as antibodies, though widely used, often face limitations related to stability, brain penetration, cost, and integration into real‐world platforms. Molecularly imprinted polymers (MIPs) have emerged as a promising synthetic alternative, capable of mimicking the molecular recognition functions of biological systems while offering enhanced robustness and customisability. MIPs provide key advantages, including high thermal and chemical stability, reusability, and design flexibility, making them especially attractive for neurological applications. In this review, we begin by presenting an overview of the main MIP formats applied in neurology, detailing their preparation, characterisation, and application‐relevant advantages and limitations. We then explore the most actively investigated areas of MIP use in neurological diagnostics, research, and therapy, with a particular focus on: (i) nerve agents, (ii) neurotransmitters, and biomarkers, and (iii) drug development, drug delivery, and direct biological activity. Finally, we discuss the key challenges that currently hinder the clinical translation of MIPs in neurology, including poor biodegradability, in vivo biocompatibility concerns, and scalability, along with emerging strategies aimed at overcoming these barriers. We hope this analysis will serve as a useful reference for neuroscientists seeking novel material‐based tools, as well as for materials scientists aiming to develop neurological applications of molecular imprinting. Molecularly imprinted polymer ; Drug discovery ; Key (lock) ; Molecular imprinting ; Context (archaeology) Analytical chemistry methods development ; Nanofabrication and Lithography Techniques ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Samona Kajoba
Source: OALib (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

A Review on Preparation of Low Loading Platinum Group Catalyst and Its Application in the Purification of Volatile Organic Compounds (VOCs) Volatile Organic Compounds (VOCs) are harmful air pollutants requiring efficient treatment technologies.Catalytic oxidation using Platinum Group Metal (PGM) catalysts is highly effective but hindered by their high cost.This review explores advanced strategies for fabricating low-loading PGM catalysts to achieve cost-effective VOC purification.The review focuses on synthesis methods such as strong electrostatic adsorption, colloidal synthesis, and single-atom catalyst preparation that maximize atomic efficiency by enhancing metal dispersion and strengthening metal-support interactions.The role of innovative supports, including redox-active oxides, zeolites, and carbon-based materials, in stabilizing low PGM loadings and promoting activity is also discussed.The application of these catalysts in oxidizing VOCs like toluene, formaldehyde, and chlorinated compounds is critically examined, demonstrating that rational design can yield superior performance with minimal metal use, paving the way for sustainable air pollution control. Catalysis ; Platinum ; Platinum group ; Group (periodic table) ; Organic solvent Catalytic Processes in Materials Science ; Chemical and Environmental Engineering Research ; Nanomaterials for catalytic reactions