jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sunita Teli | Shivani Soni | Nisarg Rana | Anu Manhas | Shikha Agarwal
Source: Nanoscale Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

From botanical waste to a biocatalyst: <i>Kigelia pinnata</i> flower-derived CQDs for triazolidine-3-thione synthesis and their <i>in silico</i> evaluation Biowaste-derived carbon quantum dots (CQDs) have emerged as sustainable, low-cost nanomaterials that align with the principles of green chemistry and promote waste-to-wealth conversion. In this work, CQDs were synthesized using drop-down flowers of <i>Kigelia pinnata</i> as a novel biowaste carbon source <i>via</i> a green hydrothermal method. The resulting CQDs were comprehensively characterized by HRTEM, FT-IR, UV-visible, fluorescence spectroscopy, EDS, and XRD, revealing well-dispersed spherical particles with an average diameter of 3.78 nm. They showed excellent catalytic activity as an efficient nanocatalyst for the green synthesis of 1,2,4-triazolidine-3-thione derivatives using ethanol : water (1 : 4) mixture at RT, affording excellent yields (82-97%) in short reaction times (5-20 min). Three of the nine synthesized compounds are new, and the catalyst was reusable for up to six runs without significant loss of activity. The protocol offers key advantages, <i>viz.,</i> broad substrate scope, mild conditions, gram-scale feasibility, and favorable green chemistry metrics. Furthermore, all the synthesized compounds were screened for biological activity using PASS prediction, followed by molecular docking with 17β-dehydrogenase (4DBW) and pterin deaminase (3H23). The docking studies showed stable interactions and favorable binding energies, suggesting good affinity for both enzymes. The compounds also exhibited promising drug-like behavior based on ADMET analysis. Catalysis ; Hydrothermal circulation ; Green chemistry ; Nanomaterials ; Ethanol ; Carbon fibers ; Substrate (aquarium) Synthesis and biological activity ; Click Chemistry and Applications ; Sulfur-Based Synthesis Techniques
Authors: Jun Meng
Source: ArXiv.org (preprint, 2025-04-07)
Field: Materials Science — Materials Chemistry

Understanding and Design of Interstitial Oxygen Conductors Highly efficient oxygen active materials that react with, absorb, and transport oxygen is essential for fuel cells, electrolyzers and related applications. While vacancy mediated oxygen ion conductors have long been the focus of research, they are limited by high migration barriers at intermediate temperatures, which hinder their practical applications. In contrast, interstitial oxygen conductors exhibit significantly lower migration barriers enabling faster ionic conductivity at lower temperatures. This review systematically examines both well established and recently identified families of interstitial oxygen ion conductors, focusing on how their unique structural motifs such as corner sharing polyhedral frameworks, isolated polyhedral, and cage like architectures, facilitate low migration barriers through interstitial and interstitialcy diffusion mechanisms. A central discussion of this review focuses on the evolution of design strategies, from targeted donor doping, element screening, and physical intuition descriptor material discovery, which leverage computational tools to explore vast chemical spaces in search of new interstitial conductors. The success of these strategies demonstrates that a significant, largely unexplored space remains for discovering high performing interstitial oxygen conductors. Crucial features enabling high performance interstitial oxygen diffusion include the availability of electrons for oxygen reduction and sufficient structural flexibility with accessible volume for interstitial accommodation. This review concludes with a forward looking perspective, proposing a knowledge driven methodology that integrates current understanding with data centric approaches to identify promising interstitial oxygen conductors outside traditional search paradigms. Electrical conductor ; Oxygen ; Leverage (statistics) ; Interstitial defect ; Flexibility (engineering) ; Ion ; Diffusion Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Advancements in Solid Oxide Fuel Cells
Authors: C. Sanz | Colin Bousige | Pierre Mignon
Source: The Journal of Physical Chemistry A (article, 2025-12-18)
Field: Materials Science — Materials Chemistry

Investigation of Data Set Portability on Various Machine-Learned Interaction Potentials for Pyrophyllite Clay The influence of the architecture and descriptors on the accuracy of a neural network potential is investigated. Particularly, we focused on high-dimension machine-learned interaction potentials (MLIPs) using descriptors based on atom-centered symmetry functions, comprising embedding, attention masks, or message passing procedures, allowing us to include information about the atomic neighbor environment. Four potentials trained on an identical representative data set are validated, and their performances are compared against reference PBE-D3 results. All of our MLIPs, regardless of the descriptors, are able to closely reproduce PBE-D3 energy and forces. They all have similar accuracy for the different parameters investigated (structural parameters, exfoliation energy, and vibrational spectra). This shows the importance of constructing a representative data set in reaching the desired accuracy. In another effort to assess the accuracy, Grimme's D3 dispersion correction is added a posteriori to a MLIP fitted on pure PBE data. This way, the dispersion correction is not affected by the cutoff of the MLIP. This method produces accurate results for elastic parameters and vibrational spectra, showing better accuracy for exfoliation energy and great stability for structural parameters over various temperatures and cell sizes. Dispersion (optics) ; Set (abstract data type) ; Pyrophyllite ; Reference data ; Software portability ; Data set ; Stability (learning theory) ; Energy (signal processing) ; A priori and a posteriori Machine Learning in Materials Science ; Soil and Unsaturated Flow ; Clay minerals and soil interactions
Authors: Justin D. Marsee | Chad A. Brambley | Thi Loan Ho | Waylan Callaway | Amanda L. Jansch | K. Phillip Taylor | Shelby R Watson-Sanders | Britney Williams | Austin Wolvington | Catherine T Nguyen | Laiba Khan | Claros Cabrera | Mark Vincent C. Dela Cerna | Jamie R Wallen | Mitch H. Weiland | Justin M Miller
Source: Protein Engineering Design and Selection (article, 2025-12-23)
Field: Materials Science — Biomaterials

Expansion of the known poly(aspartic acid) hydrolases through the identification of four new PahZ1 homologs Polyaspartic acid (PAA) is a biodegradable polymer with various industrial applications. To date there are only three known PAA hydrolases (from the gene PahZ) capable of degrading PAA. These enzymes are expressed in two different bacteria, Sphingomonas sp. KT-1 (PahZ1KT-1 and PahZ2KT-1) and Pedobacter sp. KP-2 (PahZ1KP-2). PahZ1KT-1 and PahZ2KT-1 form a two-component system degrading tPAA to oligoaspartic acid (OAA) and subsequently into aspartic acid. This study aims to expand the diversity of PAA hydrolases and inform efforts to improve PAA degradation. To further understand the known PahZ1 homologs, the X-ray crystal structure of PahZ1KP-2 was determined to examine its structural homology with PahZ1KT-1. Crystallographic analysis revealed PahZ1KP-2 is monomeric, contrasting with the dimeric PahZ1KT-1, yet both share a conserved serine protease catalytic triad. With the aim of expanding the PahZ1 family, four putative homologs were identified using bioinformatics and AI-based structural modeling, all of which retained the α/β hydrolase domain. Importantly, all homologs exhibited measurable PAA-degrading activity and each was classified as either monomer or dimer to further expand the diversity of PahZ1 enzymes and provide a broader toolbox for sustainable polymer degradation. Hydrolase ; Enzyme ; Protein superfamily ; Monomer ; Homology (biology) ; Gene ; Serine ; Peptide sequence ; Sequence alignment ; Serine protease biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Enzyme Catalysis and Immobilization
Authors: Aya Guellout | Ameni Guellout | Meriem Guellout | A. Gil
Source: International Journal of Research and Innovation in Social Science (article, 2025-11-19)
Field: Materials Science — Polymers and Plastics

Use of Deep Eutectic Solvents for Plastic Waste Management : Towards a Green Solution for Recycling The management of plastic waste poses a significant environmental challenge, with large amounts of plastic ending up in landfills and oceans every year. Traditional recycling methods often fail, especially for complex plastics like multi-layer films and composites. Deep eutectic solvents (DES), a class of non-toxic and biodegradable solvents, offer a promising solution for plastic recycling. DES can dissolve and degrade a wide range of plastics, such as polystyrene (PS), polyethylene (PE), and polyethylene terephthalate (PET), by breaking polymer chains and transforming plastics into reusable products or valuable monomers. Compared to conventional recycling methods, DES offer several advantages, including selective dissolution of specific plastics, low environmental impact, and the potential for recycling at ambient temperatures, which reduces energy consumption. However, challenges remain, including high viscosity, selective solubility, and the need for solvent regeneration. The future of DES in plastic recycling lies in the development of improved solvent systems, their integration into industrial processes, and their use in green chemistry. Ultimately, DES offer a sustainable solution for enhancing plastic waste management and contributing to a circular economy. Plastic waste ; Polyethylene ; Eutectic system ; Polystyrene ; Dissolution ; Polyethylene terephthalate ; Hazardous waste ; Polymer Polymer Science and PVC ; Ionic liquids properties and applications ; Polymer crystallization and properties
Authors: Matjaž Kristl | Neža Zanjkovič | Jona Kunej | Sašo Gyergyek | Janja Stergar
Source: Preprints.org (preprint, 2025-10-03)
Field: Materials Science — Materials Chemistry

Green Mechanochemical Synthesis of Binary and Ternary Cadmium Chalcogenides with Tunable Band Gaps In this work, we report on the mechanochemical preparation and characterization of binary (CdS, CdSe, and CdTe) and ternary (CdS0.5Se0.5, CdS0.5Te0.5, and CdSe0.5Te0.5) cadmium chalcogenides. The compounds were synthesized in a planetary micro mill using a zirconia grinding bowl and zirconia grinding balls. The products were examined by powder X-ray diffraction (pXRD), transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDX), dynamic light scattering (DLS), UV-Vis spectroscopy, and differential scanning calorimetry (DSC). The materials were obtained in the form of irregularly shaped aggregates measuring up to several hundred nanometers, composed of nearly spherical primary nanoparticles with diameters in the 10–20 nm range. The band gap energies calculated using Tauc plots for CdS0.5Se0.5, CdS0.5Te0.5, and CdSe0.5Te0.5, were 2.01 eV, 1.72 eV, and 1.53 eV, respectively. These results demonstrate the expected tunability of band gaps in ternary cadmium chalcogenides and attest to the potential of such materials for semiconducting applications, particularly in solar cells. The mechanochemical approach is once again shown to be a simple and effective method for the preparation of both binary and ternary chalcogenides, avoiding the use of solvents, toxic precursors, and energy-consuming reaction conditions. Ternary operation ; Band gap ; Characterization (materials science) ; Transmission electron microscopy ; Cubic zirconia ; Differential scanning calorimetry ; Grinding ; Mechanochemistry Nanocluster Synthesis and Applications ; Chalcogenide Semiconductor Thin Films ; Pigment Synthesis and Properties
Authors: Luca Artiglia | Man Guo | Nanchen Dongfang | Frank Krumeich | Marcella Iannuzzi | Jeroen A. van Bokhoven
Source: Research Square (preprint, 2025-08-12)
Field: Materials Science — Materials Chemistry

Reaction Mechanism and Role of Chlorine in Ethylene Epoxidation Revealed by in situ XPS In situ ; Mechanism (biology) ; X-ray photoelectron spectroscopy ; Ethylene ; Chlorine ; Chemistry ; Chemical engineering ; Materials science ; Organic chemistry ; Catalysis ; Engineering ; Physics Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Semiconductor materials and devices
Authors: Yong‐Qing Li | Yuqing Peng | Guiping Cao | Yucai Cao
Source: Macromolecular Rapid Communications (article, 2025-07-10)
Field: Chemistry — Organic Chemistry

Accessing Equilibrious Modulation of Activity, Molecular Weight, and Tacticity for Syndiotactic Propylene Polymerization at Industrial Relevant Temperatures via Rational Design of Single‐Site Catalysts Single-site catalysts (SSC) have been widely applied for olefin coordination polymerization to generate high performance polyolefins. However, regular optimization of the structures of SSC would only enhance certain polymerization behaviors, such as polymerization activity, molecular weight, and syndiotacticity ([rrrr]) of syndiotactic polypropylene (sPP). In this work, we report the synthesis of Zr complexes Zr1, Zr2, and Zr3 bearing 3,5-<sup>t</sup>Bu<sub>2</sub>, 2-Me, and 2-<sup>i</sup>Pr substituted phenyl moiety and their application to syndiotactic propylene polymerization at industrial relevant temperatures based on the gradient modulation strategy of cyclopentadienyl-fluorenyl (Cp-Flu) ansa-zirconocenes. Equilibrious modulation of activity, molecular weight, and syndiotacticity was successfully achieved at industrial relevant temperatures. Zr2 exhibited equilibrious polymerization performance with high activity of 2.1 × 10<sup>7</sup> and 4.5 × 10<sup>7</sup> g/(mol·h), high molecular weight of 60.2 × 10<sup>4</sup> and 36.5 × 10<sup>4,</sup> and high syndiotacticity of 87.1% and 80.6% at 30°C and 50°C, respectively. Tensile tests and hysteresis experiments of sPPs were performed to establish a relationship between mechanical and elastic properties with syndiotacticity and molecular weight of sPPs. Demonstrated by the molecular structures and topographic steric maps of ansa-zirconocenes, the equilibrious polymerization performance of Zr2 and Zr3 is attributed to the remote modulation of 2-substituted aryl groups, rather than the steric hindrance around the Zr center. Tacticity ; Polymerization ; Catalysis ; Rational design ; Materials science ; Polymer chemistry ; Coordination polymerization ; Polymer science ; Chemical engineering ; Chemistry ; Polymer ; Organic chemistry ; Radical polymerization ; Nanotechnology ; Composite material ; Engineering Organometallic Complex Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Carbon dioxide utilization in catalysis
Authors: Tanvir Khan | Mahfuza Rifat | Mohamed Ibrahim | Razia Marzia | F. Parvin
Source: ArXiv.org (preprint, 2025-10-08)
Field: Materials Science — Materials Chemistry

Computational Study on the Physical Properties and Hydrogen Storage Capability of Insulating LaMg2H7 LaMg2H7 is a ternary wide band gap semiconductor that is a member of the hydride family. The bulk physical characteristics of the LaMg2H7 compound, including its structural, electronic band structure, elastic, thermal, and optical characteristics, have been examined in this work utilizing density functional theory (DFT). The elastic constants indicate that {\rm LaMg}_2H_7 is mechanically stable, brittle in nature, and anisotropic. This studied compound possesses a moderate level of hardness. The band structure and density of states have been examined to have a better understanding of its electronic behavior. The intrinsic carrier concentrations and effective masses have been determined using the band structure. The gravimetric hydrogen storage capacity (Cwt%) has been calculated, indicating that this compound is suitable for hydrogen storage applications. This compound is dynamically stable, as confirmed by its phonon dispersion. Here, the details of this wide-band-gap semiconductor's reflectivity, absorption coefficient, refractive index, dielectric function, optical conductivity, and loss function are investigated. The substance is a moderate reflector of ultraviolet (UV) light. The absorption and conductivity support the gap in the band structure. The thermodynamic properties, such as bulk modulus, internal energy, specific heat capacity, entropy, thermal expansion coefficient, and Debye temperature, have been explored at varying temperatures and pressures. {\rm LaMg}_2H_7 has a moderate level of melting temperature with higher lattice thermal conductivity. The value of the thermal expansion coefficient and minimum thermal conductivity is highly recommended for use as a thermal barrier coating (TBC). Thermal conductivity ; Band gap ; Debye model ; Thermal expansion ; Density functional theory ; Electronic band structure ; Ternary operation ; Semiconductor ; Hydrogen storage ; Dielectric Hydrogen Storage and Materials ; Nuclear Materials and Properties
Authors: Ned Thaddeus Taylor | Joe Pitfield | Francis Huw Davies | Steven Paul Hepplestone
Source: ArXiv.org (preprint, 2025-04-03)
Field: Materials Science — Materials Chemistry

RAFFLE: Active learning accelerated interface structure prediction Interfaces between materials play a crucial role in the performance of most devices. However, predicting the structure of a material interface is computationally demanding due to the vast configuration space, which requires evaluating an unfeasibly large number of highly complex structures. We introduce RAFFLE, a software package designed to efficiently explore low-energy interface configurations between any two crystals. RAFFLE leverages physical insights and genetic algorithms to intelligently sample the configuration space, using dynamically evolving 2-, 3-, and 4-body distribution functions as generalised structural descriptors. These descriptors are iteratively updated through active learning, which inform atom placement strategies. RAFFLE's effectiveness is demonstrated across a diverse set of systems, including bulk materials, intercalation structures, and interfaces. When tested on bulk aluminium and MoS$_2$, it successfully identifies known ground-state and high-pressure phases. Applied to intercalation systems, it predicts stable intercalant phases. For Si|Ge interfaces, RAFFLE identifies intermixing as a strain compensation mechanism, generating reconstructions that are more stable than abrupt interfaces. By accelerating interface structure prediction, RAFFLE offers a powerful tool for materials discovery, enabling efficient exploration of complex configuration spaces. Interface (matter) ; Computer science Machine Learning in Materials Science ; Web Data Mining and Analysis
Authors: Alaa K. Shanshal
Source: International Journal of Advanced Biochemistry Research (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

A comprehensive review on organometallic catalysis in modern organic synthesis: Bridging inorganic design and sustainable organic applications Organometallic chemistry occupies a central position at the interface of inorganic and organic chemistry, functioning as a cornerstone of modern synthetic methodology. This comprehensive review provides an in-depth analysis of the role of organometallic complexes spanning noble metals such as palladium and ruthenium to emerging earth-abundant alternatives like nickel, iron, cobalt, and copper in facilitating transformative carbon-carbon and carbon-heteroatom bond-forming reactions. We systematically explore the fundamental mechanisms, catalytic cycles, substrate scope, and inherent limitations of pivotal transformations, including the Suzuki-Miyaura, Heck, Stille, Negishi, and Kumada cross-couplings, as well as olefin metathesis. Special emphasis is placed on the critical influence of ligand architecture ranging from phosphines and N-heterocyclic carbenes (NHCs) to pincer and bidentate systems on catalytic efficiency, selectivity, and stability. The development of air- and moisture-stable pre-catalysts has significantly enhanced practicality, enabling broader application in both academic and industrial settings. The review further examines the ongoing paradigm shift toward sustainable and green catalytic processes. This includes the strategic replacement of scarce and expensive noble metals with abundant first-row transition metals, the adoption of environmentally benign solvents (e.g., water, ethanol, 2-MeTHF), and the integration of energy-efficient activation methods such as photoredox and electrochemical catalysis. Advances in heterogeneous catalysis, catalyst immobilization, and continuous-flow technologies are highlighted as key enablers of recyclability, scalability, and reduced environmental impact. Industrial and pharmaceutical applications are rigorously evaluated through case studies of high-value therapeutics, including Sitagliptin (Januvia®), Valsartan (Diovan®), and Lapatinib (Tykerb®), illustrating how organometallic catalysis underpins the synthesis of complex drug molecules. Concurrently, we address persistent challenges such as residual metal contamination (in compliance with ICH Q3D guidelines), catalyst deactivation, and the economic burden of precious metal use. By synthesizing insights from mechanistic inorganic chemistry and synthetic organic applications, this review not only provides a state-of-the-art overview but also offers a forward-looking perspective on the future of catalysis where sustainability, efficiency, and innovation converge to redefine the frontiers of chemical synthesis. Catalysis ; Organic synthesis ; Organometallic chemistry ; Heterogeneous catalysis ; Noble metal ; Transformative learning Inorganic and Organometallic Chemistry ; Nanomaterials for catalytic reactions ; Chemical Synthesis and Reactions
Authors: S.L. Abidi | Mohamed Benchikhi
Source: Ceramics (article, 2025-08-31)
Field: Materials Science — Materials Chemistry

Room Temperature Surfactant-Free Synthesis of Cobalt-Doped CaMoO4 Nanoparticles: Structural and Microstructural Insights This study reports the successful synthesis of pure cobalt-substituted calcium molybdate powders (Co-doped CaMoO4) through a co-precipitation method conducted at room temperature, without the use of surfactants or hazardous organic solvents. The formation of solid solutions with x values ranging from 0.00 to 0.08 was confirmed by X-ray diffraction, Rietveld refinement, and Raman spectroscopy analyses. Elemental analysis using energy-dispersive X-ray spectroscopy showed a strong correlation between the experimental and nominal stoichiometries. The synthesized molybdate powders consist of micrometer-sized particles exhibiting diverse morphologies, including microspheres, flower-like architectures, and dumbbell-shaped particles. These agglomerates are composed of primary particles smaller than 43 nm. The specific surface area increased from 3.59 m2/g for the undoped CaMoO4 to 10.74 m2/g for the 6% Co-doped CaMoO4. These nanostructured powders represent promising host materials for 4f ions, making them potential candidates for solid-state lighting applications. Cobalt ; Pulmonary surfactant ; Doping ; Nanoparticle ; Materials science ; Nanotechnology ; Chemical engineering ; Metallurgy ; Optoelectronics ; Engineering Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Mesoporous Materials and Catalysis