jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dr. S. R. Pratap | Dr. M. Sulochana | Dr. N. Baratha Jyothi | Dr. C. Mabel Joshaline | Mrs. M. Krishnaveni | Aruna Kumari Nakkella
Source: International Journal of Drug Delivery Technology (article, 2026-04-08)
Field: Chemistry — Inorganic Chemistry

Metal–Organic Frameworks (MOFs) as Green Catalysts in Pharmaceutical Synthesis Metal–Organic Frameworks (MOFs) have garnered significant attention as next-generation green catalysts due to their unique structural and physicochemical properties, offering transformative potential in pharmaceutical synthesis. These crystalline porous materials, constructed from metal ions or clusters interconnected by organic linkers, exhibit exceptionally high surface areas, tunable pore architectures, and chemically tailorable functionalities. Such characteristics enable precise modulation of catalytic sites, thereby enhancing activity, selectivity, and substrate specificity in complex organic transformations. From a green chemistry perspective, MOFs present a compelling alternative to conventional catalytic systems by enabling reactions under mild conditions, reducing energy input, and minimizing waste generation. Their heterogeneous nature facilitates easy separation and recyclability, addressing key limitations associated with homogeneous catalysts. Moreover, the ability to incorporate catalytically active sites—such as Lewis acids, Brønsted acids, and redox-active centers—within the MOF framework allows for the design of multifunctional catalysts capable of promoting cascade and tandem reactions, which are highly desirable in the synthesis of active pharmaceutical ingredients (APIs). Recent advances have further expanded the applicability of MOFs through the development of engineered systems, including defect-engineered MOFs, metal nanoparticle-encapsulated frameworks, and enzyme–MOF biocomposites. These innovations have demonstrated remarkable efficiency in key pharmaceutical reactions such as C–C and C–N bond formation, selective oxidation, and asymmetric synthesis, often achieving superior performance compared to traditional catalysts. Additionally, the integration of MOFs into continuous flow systems highlights their potential for scalable and industrially viable green processes. However, challenges related to long-term stability, moisture sensitivity, metal leaching, and large-scale production remain critical barriers to commercialization. Ongoing research efforts are focused on enhancing structural robustness and developing cost-effective synthesis strategies. Overall, MOFs represent a promising frontier in sustainable catalysis, with the potential to significantly advance environmentally benign pharmaceutical manufacturing. Metal-organic framework ; Catalysis ; Homogeneous ; Heterogeneous catalysis ; Substrate (aquarium) ; Rational design Metal-Organic Frameworks: Synthesis and Applications ; Multicomponent Synthesis of Heterocycles ; Magnesium Oxide Properties and Applications
Authors: Lucas Foppa | Matthias Scheffler
Source: Faraday Discussions (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Rethinking Catalysis: Interpretable AI and Description of Real-World Conditions via Materials Genes Descriptors link basic physicochemical parameters that characterize the materials and the environment to the catalytic performance. Traditionally, descriptors are rooted in mechanistic understanding of elementary surface reactions gained from surface... Link (geometry) ; Surface (topology) ; Catalysis ; Gene Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Noureddine MECHEHOUD | Mohammed Hamdi Cherif | A. Zitouni | zoubir aziz | Bouabdellah Bouadjemi | M Houari | S. Haid | Mohammed Matougui | T. Lantri | S. Bentata
Source: Revista Mexicana de Física (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring direct band gap engineering in chloro-elpasolite Cs2BInCl6 (B=Ag and Au): A comprehensive study of structural, elastic, optoelectronic and thermoelectric properties In this investigation, an analysis was conducted on the stability, structural, electronic, optical, and thermoelectric properties of the halide double perovskites (HDPs) Cs2BInCl6 where B=Ag and Au. Applying the FP-LAPW approach, which is a subset of density functional theory (DFT), the study was performed employing the Wien2k code package. The most stable configuration corresponds to the cubic Fm͞3m (N°225) symmetry in a nonmagnetic (NM) state, as determined through the analysis of optimal structural parameters for both materials. The examination of the electronic features illustrates a semiconductor behavior characterized by a direct band gap at the Γ-Γ direction, with values of 3.245 eV for Cs2AgInCl6 and 2.052 eV for Cs2AuInCl6, closely mirroring experimental observations. The optical computations demonstrate an absorption coefficient within the visible spectrum that is almost zero and exceeding 1.6x104 cm-1 in the Extreme Ultraviolet (EUV) range. Moreover, the high reflectivity of the materials, reaching a peak of 55% for Cs2AgInCl6 and 40% for Cs2AuInCl6 at 17.5eV (70.85 nm) in EUV region, indicates a promising potential for utilization in optoelectronics, particularly in the UV and EUV sectors. Additionally, the assessment of thermoelectric performance involved the computation of thermoelectric properties. Both perovskites exhibit elevated electrical conductivity, low thermal conductivity, an increased Seebeck coefficient, and a higher figure of merit, positioning them as favorable candidates for thermoelectric applications. Thermoelectric effect ; Extreme ultraviolet lithography ; WIEN2k ; Semiconductor ; Band gap ; Direct and indirect band gaps ; Seebeck coefficient ; Thermoelectric cooling Heusler alloys: electronic and magnetic properties ; Perovskite Materials and Applications ; Advanced Thermoelectric Materials and Devices
Authors: Samy Selim | Fathy M. Elkady | Ebrahim Saied | Amr H. Hashem | Amer M. Abdelaziz | Mohammed S. Abdulrahman | Faisal Alsenani | Omar Awad Alsaidan | Sami I. Alzarea | Yousef Alhaj Hamoud | Hiba Shaghaleh | Mohammed Aufy
Source: MicrobiologyOpen (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Green and Ecofriendly Mycosynthesis of Nanocomposite Based on Zinc and Magnesium Oxide Nanoparticles Using Endophytic <i>Sarocladium kiliense</i> : Characterization, Anticancer Activity, Antimicrobial and Antibiofilm Activities Fungal species are increasingly recognized as efficient bio-factories for the biosynthesis of nanoparticles with distinctive functionalities. In this study, zinc oxide-magnesium oxide nanocomposite (ZnO-MgO NCs) were biologically created employing the Sarocladium kiliense PV248633.1 fungal strain. Ultraviolet-visible spectroscopy confirmed nanoparticle formation through characteristic absorption peaks, while Fourier-transform infrared spectroscopy identified functional groups associated with metal-oxygen bonds. Also, the nanoparticle size and surface characteristics Transmission electron microscopy and dynamic light scattering analyzes revealed an average particle size of 35 nm. Biological assessments demonstrate potent antitumor activity (IC₅₀ = 78.1 µg/mL) against MCF-7 breast cancer cells, alongside minimal cytotoxicity against normal WI-38 cells (IC₅₀ = 218.7 µg/mL), indicating selective toxicity. Antibacterial evaluations showed particularly high efficacy against Acinetobacter baumannii and Pseudomonas aeruginosa occasionally surpassing the performance of cefepime. Dose-dependent antimicrobial activity was confirmed through well diffusion and broth microdilution techniques, with minimum inhibitory concentrations highlighting strong bactericidal potential. Biofilm inhibition assays revealed strain-specific responses, with A. baumannii being the most susceptible. Furthermore, the synergistic combination of the biosynthesized nanocomposite with cefepime enhanced antibacterial outcomes against selected isolates, suggesting potential for addressing drug resistance. Overall, the mycogenic ZnO-MgO NCs synthesized from S. kiliense exhibited substantial anticancer, antibacterial, and antibiofilm properties, locating this nanocomposite as a promising candidate for biomedical purposes. Acinetobacter baumannii ; Antimicrobial ; Nanocomposite ; Biofilm ; Zinc ; Broth microdilution ; Nanoparticle ; Antibacterial activity ; Dynamic light scattering Nanoparticles: synthesis and applications ; Microbial Metabolism and Applications ; Microbial Natural Products and Biosynthesis
Authors: Yuanyuan Shang | Ting Chen | Zhifeng Lei | Archa Santhosh | Paul Jerabek | Benjamin Klusemann | Z. H. Lu | Thomas Klassen | Claudio Pistidda
Source: Interdisciplinary materials (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Leveraging Atomic Disorder to Modulate Hydrogen Storage Thermodynamics in Intermetallics ABSTRACT Hydrogen storage in metal hydrides holds great promise for advancing a low‐carbon energy future. Yet, fine‐tuning the thermodynamics of hydrogen absorption remains challenging with traditional microalloying approaches. Here, we report a strategy inspired by compositionally complex alloy design to introduce atomic disorder into the prototypical TiFe intermetallic system. By progressively substituting Fe with Co, Ni, Cu, and Mn in equal proportions, we synthesize a series of near‐single‐phase B2 ‐structured compositionally complex intermetallics, that is, Ti 50 (FeCo) 50 , Ti 50 (FeCoNi) 50 , Ti 50 (FeCoNiCu) 50 , and Ti 50 (FeCoNiCuMn) 50 (at.%). These materials exhibit hydrogen storage capacities (measured by pressure‐composition isotherm, PCI) of 1.39, 1.42, 1.31, and 1.14 wt.% under 100 bar of H 2 at 50°C, respectively. Notably, Ti 50 (FeCo) 50 demonstrates rapid hydrogen uptake kinetics, achieving 90% of its full capacity within 77 s under 50 bar of hydrogen pressure at 50°C. Hydrogen storage thermodynamic analyses reveal that increasing atomic disorder stabilizes the hydride phase, with thermodynamic stability following the order: Ti 50 (FeCoNiCuMn) 50 &gt; Ti 50 (FeCoNi) 50 &gt; Ti 50 (FeCoNiCu) 50 &gt; Ti 50 (FeCo) 50 . Our findings establish atomic disorder as a versatile thermodynamic tuning knob for intermetallic hydrides, offering a rational framework for the design of advanced hydrogen storage materials. Hydrogen storage ; Intermetallic ; Hydrogen ; Hydride ; Alloy ; Bar (unit) ; Titanium alloy Hydrogen Storage and Materials ; Catalysts for Methane Reforming ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: James P. Darby | Joe D. Morrow | Albert P. Bartók | Volker L. Deringer | Gábor Csányi | Christoph Ortner
Source: arXiv (Cornell University) (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

Regularity Priors for the Linear Atomic Cluster Expansion Machine-learned interatomic potentials enable large systems to be simulated for long time scales at near ab-initio accuracy. This accuracy is achieved by fitting extremely flexible model architectures to high quality reference data. In practice, this flexibility can cause unwanted behavior such as jagged predicted potential energy surfaces and generally poor out-of-distribution behavior. We investigate a general strategy for incorporating prior beliefs on the regularity of the target energy into linear Atomic Cluster Expansion (ACE) models and explore to what extent this approach improves the quality of the fitted models. Our main focus is an over-regularisation that replicates the Gaussian broadening used in Smooth Overlap of Atomic Positions (SOAP) descriptors within the ACE framework. Numerical tests indicate that the exact form of the prior is non-critical but that including such a prior leads to significant improvement in test errors, consistent repulsion at close-approach, eliminates spurious false minima in the potential energy and enhances stability during molecular dynamics simulations. Spurious relationship ; Maxima and minima ; Interatomic potential ; Gaussian ; Stability (learning theory) ; Energy (signal processing) ; Prior probability ; Potential energy Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications ; Quantum many-body systems
Authors: Silvia Mariño | Yulan Han | Samji Samira | Ryan T. Berry | Michael Gordon | Anastassia N. Alexandrova | Phillip Christopher
Source: ChemRxiv (article, 2026-01-22)
Field: Materials Science — Materials Chemistry

Turnovers drive supported metal nanoparticle catalyst surface reconstruction to kinetically trapped metastable structures Catalytic reactions on supported metal catalysts often proceed at high adsorbate coverages that can induce structural changes to the catalyst as compared to the clean catalyst. Such restructuring is typically described within an equilibrium picture, where nanoparticle shapes, surface structures, and adsorbate coverages are assumed to find their thermodynamically preferred state. Here, we challenge this assumption and propose that under conditions of high adsorbate coverage and fast turnovers of surface species, common of many industrial catalytic processes, supported metal nanoparticle structures and adsorbate coverages can become kinetically trapped in metastable states. We studied the CO adsorptiondesorption quasi-equilibrium on a Pt/γ-Al2O3 catalyst as a model system via in-situ IR spectroscopy and chemisorption as a function of temperature (300-650 K), CO pressure (10-2-10-4 bar) and visible photon flux (0-2 W/cm 2 440 nm photons). The area of the IR feature associated with adsorbed CO increases as a function of temperature and the inclusion of photon flux, in stark contrast with expectations of decreasing CO coverage from thermodynamic models. Quantitative estimates of apparent dispersion, CO desorption rates, and the reversibility of IR changes support the hypothesis that when CO turnovers are faster than 2 the time scale of Pt atomic rearrangements to their equilibrium state, the catalyst is driven into a metastable state (Pt structure and CO coverage). Based on this analysis, we estimate that atomic rearrangements on CO covered Pt nanoparticle surfaces occur on time scales of 10-1-10-3 s at ~500-600 K, much slower than often expected. Complementary theoretical calculations using grand canonical sampling show that equilibrium Pt-CO structures cannot reproduce the experimental IR trends, implying the presence of off-equilibrium states in coverage, catalyst structure, or both. By matching the experimental IR trend, theory identifies a plausible flat free energy region that does not correspond to equilibrium, and that can facilitate kinetic trapping. These results highlight the need for theoretical and experimental approaches explicitly targeting nonequilibrium structures to establish structure-function relationships in heterogeneous catalysis. Catalysis ; Metastability ; Nanoparticle ; Chemisorption ; Adsorption ; Desorption ; Thermodynamic equilibrium Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysts for Methane Reforming
Authors: Shuting Zou | Yue Wen | Wanneng Li | Huanhuan Sun | Hongyi Yin | Dean Tian | Sidan Tian | Mei Liu | Jun Liu
Source: Polymers (article, 2026-03-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Application of Composite Raman Probes in Tumor Diagnosis and Imaging Raman spectroscopy offers unique molecular fingerprinting capability for cancer diagnosis and monitoring, yet its biomedical application is fundamentally limited by weak intrinsic signals and complex biological backgrounds. Composite Raman probes, particularly surface-enhanced Raman scattering (SERS)-based systems, overcome these limitations through synergistic electromagnetic and chemical enhancement combined with functional integration. By engineering plasmonic nanostructures, interfacial electronic states, and molecular architectures, composite Raman probes achieve synergistic electromagnetic and chemical enhancement while incorporating biorecognition units, reporter molecules, and protective coatings to improve stability, specificity, and biocompatibility. In recent years, these probes have evolved from simple signal tags into multifunctional platforms capable of ultrasensitive tumor biomarker detection, high-contrast imaging, surgical guidance, therapy monitoring, and dynamic analysis of the tumor microenvironment (TME). This review systematically summarizes recent advances in composite Raman probes for oncological applications, with an emphasis on material design strategies, enhancement mechanisms, and stimulus-responsive regulation. Representative applications at both molecular and tissue levels are highlighted, including nucleic acid, protein, and exosome detection, as well as in vivo imaging and microenvironmental sensing. Finally, current challenges and future perspectives toward clinical translation are discussed, aiming to provide guidance for the rational design of next-generation Raman probes for precision oncology. Raman spectroscopy ; Raman scattering ; Rational design ; Plasmon ; Composite number ; Molecular imaging ; Exosome ; Nanomedicine ; Molecular probe Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Nanoplatforms for cancer theranostics
Authors: Yuya Endo | Hiromasa Kaneko
Source: Molecular Informatics (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Infrared Spectral Descriptors for Reaction Yield Prediction: Toward Redefining Experimental Spaces Yield prediction in catalytic reactions is essential for improving chemical process efficiency and product quality. Ligands significantly influence reactivity and selectivity, highlighting the need for descriptors that accurately capture their structural and electronic properties. In this study, we focus on infrared (IR) spectra, which reflects molecular vibrational modes, and propose novel descriptors based on wavenumber information. We evaluated the predictive performance of these descriptors using two datasets: direct Pd-catalyzed arylation and Suzuki-Miyaura coupling reactions. The wavenumber-based IR descriptors outperformed conventional molecular descriptors and structural fingerprints (one-hot encoding, Mordred, MACCS, Morgan fingerprint, RDKit, and density functional theory). Notably, descriptors limited to the fingerprint region (0-1700 cm<sup>-1</sup>) effectively captured key molecular features, contributing to both high prediction accuracy and improved chemical interpretability. Our results indicate that IR-based descriptors can achieve strong generalization performance even with small datasets. This approach offers a promising strategy for redefining reaction condition spaces and enhancing the interpretability of predictive models, thereby supporting more informed experimental design. Interpretability ; Molecular descriptor ; Generalization ; Yield (engineering) ; Fingerprint (computing) ; Process (computing) ; Pattern recognition (psychology) ; Basis (linear algebra) ; Infrared Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Computational Drug Discovery Methods
Authors: Alessandra Esposito | Linda Leone | F. Nastri | Angela Lombardi
Source: Chemistry - A European Journal (article, 2026-01-28)
Field: Materials Science — Biomaterials

Catalytic Amyloids: Turning Fibrils Into Biocatalysts Amyloids have been regarded as the pathological entities behind neurodegenerative diseases for a long time. The discovery that they also play physiological roles together with their ability to form stable and ordered scaffolds opened the door for their applications in different fields. In this context, catalytic amyloids have emerged as a new class of nanomaterials, merging the efficiency of enzymes with the robustness of heterogeneous catalysts. Indeed, these systems exploit the self-assembly properties of amyloids while mimicking enzymatic functions by exposing catalytic moieties on their surface. In this review, we first provide an overview of the structural and functional properties of natural amyloids and their application in nanotechnology. Then, we survey the current state of art in the development of catalytic amyloids, based on bioinspired or de novo designed sequences. In both cases, the incorporation of specific functional groups provides the fibrils with catalytic functions. Finally, we illustrate the use of amyloid fibrils as platforms for enzyme immobilization. All the selected examples highlight the power of bridging amyloid structures and catalytic activities to shape innovative nanomaterials toward demanding needs. Amyloid fibril ; Catalysis ; Fibril ; Enzyme ; Amyloid (mycology) ; Catalytic efficiency ; Robustness (evolution) Supramolecular Self-Assembly in Materials ; Alzheimer's disease research and treatments ; Pickering emulsions and particle stabilization
Authors: Wenjuan Wang | Haibo Jiang | Geyuan Jiang | Minxin Wang | Jun Guan | Jianhong Zhou | Dawei Zhao
Source: Advanced Physics Research (article, 2026-01-26)
Field: Materials Science — Biomaterials

Sustainable Cellulose Ionogels With Promising Physical Structure, Properties, and Applications ABSTRACT As an emerging green functional material, cellulose ionogels combine the renewability of cellulose with the unique physicochemical properties of ionic liquids, demonstrating multiscale tunable structures and multifunctional characteristics. This review systematically elaborates the hierarchical structural design from molecular‐scale mechanisms to macroscopic architectures, including porous networks, fibrous assemblies, and phase‐separated morphologies at nano/micro scales, as well as complex configurations achieved through advanced techniques such as 3D printing. These finely tailored structures endow the material with remarkable mechanical properties, high ionic conductivity, broad electrochemical windows, and intelligent responsiveness to thermal, humidity, and strain stimuli. Based on these attributes, cellulose ionogels exhibit broad application prospects in flexible sensors, electronic skin, supercapacitors, flexible energy storage devices, soft robotics, and biomedical fields. Finally, this article discusses current challenges and future development directions, highlighting the critical role of cellulose ionogels in advancing sustainable electronics and energy technologies. Cellulose ; Ionic liquid ; Porosity ; Flexible electronics ; Electrochemical energy storage ; Energy storage ; Electronics ; Ionic bonding Advanced Cellulose Research Studies ; Supercapacitor Materials and Fabrication ; Carbon and Quantum Dots Applications
Authors: Mohammad Hosseini Hooshiar | Javad Hosseini Hooshiar | Saeed Hosseini Hooshiar
Source: Discover Nano (article, 2026-02-24)
Field: Materials Science — Materials Chemistry

Quantum dot enhanced photonic biosensors for single cell analysis from synthesis to clinical application The quantum dot (QD)-enhanced optical biosensors are very sensitive tools for analyzing single cells. Heavy metal-free alternatives, such as indium phosphide and carbon-based QDs, address safety concerns while achieving high quantum efficiency. Photonic enhancement techniques provide 240-fold signal amplification and quality factors of up to 7000, allowing femtomolar detection limits. However, clinical translation encounters manufacturing scalability and stability problems in complex biological matrices. This review discusses synthetic techniques, surface functionalization, and clinical implementation, highlighting important challenges and potential for improving QD-based biosensors. Quantum dot ; Photonics ; Biosensor ; Indium phosphide ; Scalability ; Quality (philosophy) Carbon and Quantum Dots Applications ; Biosensors and Analytical Detection ; Quantum Dots Synthesis And Properties