jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kasidid Yaemsunthorn | Wojciech Macyk | Joanna Ortyl
Source: Progress in Polymer Science (article, 2024-09-30)
Field: Chemistry — Organic Chemistry

Semiconductor photocatalysts in photopolymerization processes: Mechanistic insights, recent advances, and future prospects This review discusses the fundamental principles of photocatalysis and essential properties of semiconductor photocatalysts (PCs) in the context of photo-induced and photo-mediated polymerization applications. This encompasses the distinct mechanisms of radical photopolymerization, including direct monomer activation, Free-Radical Polymerization (FRP), and advanced Reversible-Deactivation Radical Polymerization (RDRP) techniques such as Atom Transfer Radical Polymerization (ATRP) and Reversible Addition−Fragmentation Chain Transfer (RAFT). Emphasis is placed on the significant roles played by the photocatalyst and the specific type of reaction being employed. The recent development and integration of upconversion materials is also included. The scope of this exploration encompasses a comprehensive survey of diverse photocatalysts and reaction conditions, spanning historical milestones and recent advancements. In addition, this review explores potential applications and offers insights into future developments. The overarching goal is to empower readers, provide a deeper understanding of semiconductor photocatalyst-based photopolymerization functions, and serve as a catalyst for further research and development in this dynamic field. Photopolymer ; Nanotechnology ; Semiconductor ; Materials science ; Photocatalysis ; Chemistry ; Polymer ; Optoelectronics ; Catalysis ; Polymerization ; Organic chemistry Photopolymerization techniques and applications ; Advanced Photocatalysis Techniques ; Advanced Polymer Synthesis and Characterization
Authors: Tobias Berger | Hedda Drexler | Thomas Ruh | Lorenz Lindenthal | Florian Schrenk | Johannes Bock | Raffael Rameshan | Karin Föttinger | Johanna Irrgeher | Christoph Rameshan
Source: Catalysis Today (article, 2024-05-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Cu-doped perovskite-type oxides: A structural deep dive and examination of their exsolution behaviour influenced by B-site doping Perovskite-type oxides have gained significant attention in the scientific community due to their unique properties and potential applications. Their ability to exsolve reducible B-site cations (e.g. Co, Ni, Cu) combined with their flexibility regarding A-site and B-site composition allows for the tailoring of novel catalytic materials. This study focuses on B-site doped perovskite-type oxides with a general formula of Nd0.6Ca0.4Fe1-xCuxO3 and Pr0.6Ca0.4Fe1-xCuxO3 (x = 0.0, 0.03, 0.05, 0.10) for potential use as a catalyst for Methanol Steam Reforming via the exsolution of catalytically active Cu nanoparticles. The atomic and electronic structure, morphology, and exsolution behaviour of these materials were investigated experimentally and with density functional theory, with a specific emphasis on the impact of B-site doping with varying Cu content as well as choice of A-site element. Both parameters influenced the crystal structure, surface area, and morphology of the materials. The exsolution behaviour of the materials was observed using in-situ XRD at DESY beamline P02.1 at PETRA III, with nanoparticles forming after reductive treatments on the host oxide surface. The quantity and size of the nanoparticles were found to be adjustable by selecting the A-site ion, doping content at the B-site, and the choice of reducing agent. Materials with higher Cu content on the B-site exhibited facilitated exsolution. Furthermore, exsolution was promoted with Nd as the A-site element compared to Pr. In conclusion, the controlled exsolution of Cu nanoparticles introduces Cu-doped perovskite-type oxides as promising candidates for developing novel catalytic systems. The findings underscore the importance of fine-tuning the oxide composition (A-site element, amount of B-site dopant) to achieve tailored exsolution of nanoparticles, which is crucial for rational material design. By leveraging this knowledge, catalysts with finely tuned properties can be created for specific applications and operational environments. Doping ; Perovskite (structure) ; Materials science ; Catalysis ; Mineralogy ; Inorganic chemistry ; Chemical engineering ; Chemistry ; Crystallography ; Optoelectronics ; Organic chemistry ; Engineering Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides ; Advancements in Solid Oxide Fuel Cells
Authors: Ivan Yu. Chernyshov | Evgeny A. Pidko
Source: Journal of Chemical Theory and Computation (article, 2024-02-16)
Field: Materials Science — Materials Chemistry

MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and Its Applications in Computational Catalysis Computational chemistry pipelines typically commence with geometry generation, well-established for organic compounds but presenting a considerable challenge for transition metal complexes. This paper introduces MACE, an automated computational workflow for converting chemist SMILES/MOL representations of the ligands and the metal center to 3D coordinates for all feasible stereochemical configurations for mononuclear octahedral and square planar complexes directly suitable for quantum chemical computations and implementation in high-throughput computational chemistry workflows. The workflow is validated through a structural screening of a data set of transition metal complexes extracted from the Cambridge Structural Database. To further illustrate the power and capabilities of MACE, we present the results of a model DFT study on the hemilability of pincer ligands in Ru, Fe, and Mn complexes, which highlights the utility of the workflow for both focused mechanistic studies and larger-scale high-throughput pipelines. Workflow ; Transition metal ; Computer science ; Chemistry ; Computational science ; Catalysis ; Computational chemistry ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Database ; Organic chemistry Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Computational Drug Discovery Methods
Authors: Carlos F. G. C. Geraldes
Source: Molecules (review, 2024-11-26)
Field: Materials Science — Biomaterials

Manganese Oxide Nanoparticles for MRI-Based Multimodal Imaging and Theranostics Manganese-based MRI contrast agents have recently attracted much attention as an alternative to Gd-based compounds. Various nanostructures have been proposed for potential applications in in vivo diagnostics and theranostics. This review is focused on the discussion of different types of Mn oxide-based nanoparticles (Mn<sub>x</sub>O<sub>y</sub> NPs) obtained at the +2, +3 and +4 oxidation states for MRI, multimodal imaging or theranostic applications. These NPs show favorable magnetic properties, good biocompatibility, and an improved toxicity profile relative to Gd(III)-based nanosystems, showing that the Mn paramagnetic ions offer advantages for the next generation of nanoscale MRI and theranostic contrast agents. Their potential for enhancing relaxivity and MRI contrast effects is illustrated through discussion of selected examples published in the past decade. Biocompatibility ; Nanoparticle ; Nanotechnology ; Manganese ; Materials science ; Contrast enhancement ; Contrast (vision) ; Magnetic resonance imaging ; Paramagnetism ; Chemistry ; Computer science ; Medicine ; Radiology ; Artificial intelligence ; Physics Nanoparticle-Based Drug Delivery ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Christian Shleider Carnero Canales | Jessica Ingrid Marquez Cazorla | Renzo Marianito Marquez Cazorla | Cesar Augusto Roque‐Borda | Giulia Polinário | Rufo A. Figueroa Banda | Rafael Miguel Sábio | Marlus Chorilli | Hélder A. Santos | Fernando R. Pavan
Source: Bioactive Materials (article, 2024-05-17)
Field: Materials Science — Biomaterials

Breaking barriers: The potential of nanosystems in antituberculosis therapy Tuberculosis (TB), caused by <i>Mycobacterium tuberculosis</i>, continues to pose a significant threat to global health. The resilience of TB is amplified by a myriad of physical, biological, and biopharmaceutical barriers that challenge conventional therapeutic approaches. This review navigates the intricate landscape of TB treatment, from the stealth of latent infections and the strength of granuloma formations to the daunting specters of drug resistance and altered gene expression. Amidst these challenges, traditional therapies often fail, contending with inconsistent bioavailability, prolonged treatment regimens, and socioeconomic burdens. Nanoscale Drug Delivery Systems (NDDSs) emerge as a promising beacon, ready to overcome these barriers, offering better drug targeting and improved patient adherence. Through a critical approach, we evaluate a spectrum of nanosystems and their efficacy against MTB both <i>in vitro</i> and <i>in vivo</i>. This review advocates for the intensification of research in NDDSs, heralding their potential to reshape the contours of global TB treatment strategies. Materials science ; Nanotechnology Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Nanoplatforms for cancer theranostics
Authors: Alessandra Henkel | Dominik Oberthür
Source: Acta Crystallographica Section D Structural Biology (review, 2024-07-10)
Field: Materials Science — Materials Chemistry

A snapshot love story: what serial crystallography has done and will do for us Serial crystallography, born from groundbreaking experiments at the Linac Coherent Light Source in 2009, has evolved into a pivotal technique in structural biology. Initially pioneered at X-ray free-electron laser facilities, it has now expanded to synchrotron-radiation facilities globally, with dedicated experimental stations enhancing its accessibility. This review gives an overview of current developments in serial crystallography, emphasizing recent results in time-resolved crystallography, and discussing challenges and shortcomings. Snapshot (computer storage) ; Synchrotron radiation ; Linear particle accelerator ; Synchrotron ; Computer science ; Laser ; Crystallography ; Optics ; Physics ; Chemistry ; Database Enzyme Structure and Function ; Advanced X-ray Imaging Techniques ; Advanced Electron Microscopy Techniques and Applications
Authors: Yilin Chen | Zi Ye | Haixu Chen | Zhaohui Li
Source: International Journal of Nanomedicine (article, 2024-05-01)
Field: Materials Science — Materials Chemistry

Breaking Barriers: Nanomedicine-Based Drug Delivery for Cataract Treatment Cataract is a leading cause of blindness globally, and its surgical treatment poses a significant burden on global healthcare. Pharmacologic therapies, including antioxidants and protein aggregation reversal agents, have attracted great attention in the treatment of cataracts in recent years. Due to the anatomical and physiological barriers of the eye, the effectiveness of traditional eye drops for delivering drugs topically to the lens is hindered. The advancements in nanomedicine present novel and promising strategies for addressing challenges in drug delivery to the lens, including the development of nanoparticle formulations that can improve drug penetration into the anterior segment and enable sustained release of medications. This review introduces various cutting-edge drug delivery systems for cataract treatment, highlighting their physicochemical properties and surface engineering for optimal design, thus providing impetus for further innovative research and potential clinical applications of anti-cataract drugs. Nanomedicine ; Drug delivery ; Drug ; Medicine ; Nanotechnology ; Materials science ; Pharmacology ; Nanoparticle Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Advanced biosensing and bioanalysis techniques
Authors: Xiaoying Feng | Ping Jia | Ding-Ding Zhang
Source: Frontiers in Pharmacology (review, 2024-07-25)
Field: Materials Science — Biomaterials

Nanocarrier drug delivery system: promising platform for targeted depression therapy Depression is a chronic mental disorder characterized by persistent low mood and loss of interest. Treatments for depression are varied but may not be sufficient cure. Drug-based treatment regimens have drawbacks such as slow onset of action, low bioavailability, and drug side effects. Nanocarrier Drug Delivery Systems (NDDS) has received increasing attention for brain drug delivery since it assists the drug through the blood-brain barrier and improves bioavailability, which may be beneficial for treating depression. Due to the particle size and physicochemical properties of nanocarriers, it presents a promise to improve the stability and solubility of antidepressants, thereby enhancing the drug concentration. Moreover, ligand-modified nanocarriers can be taken as a target direct medicines release system and reduce drug side effects. The purpose of the present review is to provide an up-to-date understanding of the Nanocarrier drug delivery system and relevant antidepressants in different routes of ingestion, to lay a foundation for the treatment of patients with depression. Nanocarriers ; Drug ; Drug delivery ; Bioavailability ; Medicine ; Pharmacology ; Antidepressant ; Depression (economics) ; Targeted drug delivery ; Nanotechnology ; Psychiatry ; Anxiety ; Materials science Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Graphene and Nanomaterials Applications
Authors: Inzamam Ul Haq | Cai Xiang-yun | Habib Ali | Muhammad Akhtar | Muhammad Adeel Ghafar | Moazam Hyder | Youming Hou
Source: Nanomaterials (review, 2024-11-07)
Field: Materials Science — Materials Chemistry

Interactions Between Nanoparticles and Tomato Plants: Influencing Host Physiology and the Tomato Leafminer’s Molecular Response Tomatoes are a crucial global crop, impacting economies and livelihoods worldwide. However, pests like the tomato leafminer (<i>Tuta absoluta</i>) significantly reduce their yield potential. Nanoparticles come as a solution to this context, promising innovative strategies for the protection of plants from pest infestation and management. Nanoparticles have shown great potential to improve tomato plant resistance against pests and diseases because of their unique properties. They enhance plant physiological processes like photosynthesis and nutrient uptake while activating defense-related molecular pathways. Nanoparticles also directly impact the life cycle and behavioral patterns of pests such as the tomato leafminer, reducing their destructive nature. The dual benefits of nanoparticles for enhancing plants' health and managing pests effectively provide a two-way innovative approach in agriculture. Gains made with such technology not only include increasing crop productivity and reducing crop losses but also reducing the heavy dependence on chemical pesticides, many of which have been attributed to environmental hazards. The current study illustrates the broader implications of nanoparticle use in agriculture, which is a sustainable pathway to increase crop resilience and productivity while reducing the impact of pests. Such novel approaches underline the need for continued interdisciplinary research to exploit the potential of nanotechnology in sustainable agricultural practices fully. Host (biology) ; Host response ; Biology ; Botany ; Ecology ; Chemistry ; Immune system ; Immunology Nanoparticles: synthesis and applications ; Silicon Effects in Agriculture ; Plant Micronutrient Interactions and Effects
Authors: Shuja Bashir Malik | Fatima Ezahra Annanouch | Ransell D’Souza | Carla Bittencourt | Milica Todorović | Eduard Llobet
Source: ACS Applied Materials & Interfaces (article, 2024-09-02)
Field: Materials Science — Materials Chemistry

High-Yield WS<sub>2</sub> Synthesis through Sulfurization in Custom-Modified Atmospheric Pressure Chemical Vapor Deposition Reactor, Paving the Way for Selective NH<sub>3</sub> Vapor Detection Nanostructured transition metal dichalcogenides have garnered significant research interest for physical and chemical sensing applications due to their unique crystal structure and large effective surface area. However, the high-yield synthesis of these materials on different substrates and in nanostructured films remains a challenge that hinders their real-world applications. In this work, we demonstrate the synthesis of two-dimensional (2D) tungsten disulfide (WS<sub>2</sub>) sheets on a hundred-milligram scale by sulfurization of tungsten trioxide (WO<sub>3</sub>) powder in an atmospheric pressure chemical vapor deposition reactor. The as-synthesized WS<sub>2</sub> powders can be formulated into inks and deposited on a broad range of substrates using techniques like screen or inkjet printing, spin-coating, drop-casting, or airbrushing. Structural, morphological, and chemical composition analysis confirm the successful synthesis of edge-enriched WS<sub>2</sub> sheets. The sensing performance of the WS<sub>2</sub> films prepared with the synthesized 2D material was evaluated for ammonia (NH<sub>3</sub>) detection at different operating temperatures. The results reveal exceptional gas sensing responses, with the sensors showing a 100% response toward 5 ppm of NH<sub>3</sub> at 150 °C. The sensor detection limit was experimentally verified to be below 1 ppm of NH<sub>3</sub> at 150 °C. Selectivity tests demonstrated the high selectivity of the edge-enriched WS<sub>2</sub> films toward NH<sub>3</sub> in the presence of interfering gases like CO, benzene, H<sub>2,</sub> and NO<sub>2</sub>. Furthermore, the sensors displayed remarkable stability against high levels of humidity, with only a slight decrease in response from 100% in dry air to 93% in humid environments. Density functional theory and Bayesian optimization simulations were performed, and the theoretical results agree with the experimental findings, revealing that the interaction between gas molecules and WS<sub>2</sub> is primarily based on physisorption. Materials science ; Chemical vapor deposition ; Yield (engineering) ; Hybrid physical-chemical vapor deposition ; Atmospheric pressure ; Chemical engineering ; Vapor pressure ; Deposition (geology) ; Combustion chemical vapor deposition ; Analytical Chemistry (journal) ; Nanotechnology ; Organic chemistry ; Thin film ; Meteorology ; Composite material ; Chemistry ; Carbon film 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors ; MXene and MAX Phase Materials
Authors: Xueqing Xing | Weidong Cheng | Shuming Zhou | Huanyan Liu | Zhonghua Wu
Source: Advances in Colloid and Interface Science (article, 2024-04-26)
Field: Chemistry — Inorganic Chemistry

Recent advances in small-angle scattering techniques for MOF colloidal materials Small-angle X-ray scattering ; Materials science ; Neutron scattering ; Scattering ; Nanotechnology ; Characterization (materials science) ; Nanoporous ; Small-angle neutron scattering ; Small-angle scattering ; Physics ; Optics Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Advanced NMR Techniques and Applications
Authors: Mahmoud Osanloo | Fariba Noori | Negar Varaa | Alireza Tavassoli | Aida Goodarzi | Maryam Talebi Moghaddam | Lida Ebrahimi | Zahra Abpeikar | Ahmad Reza Farmani | Mohsen Safaei | Narges Fereydouni | Arash Goodarzi
Source: BMC Complementary Medicine and Therapies (article, 2024-01-25)
Field: Materials Science — Biomaterials

The wound healing effect of polycaprolactone-chitosan scaffold coated with a gel containing Zataria multiflora Boiss. volatile oil nanoemulsions Abstract Aims Thymus plant is a very useful herbal medicine with various properties such as anti-inflammatory and antibacterial. Therefore, the properties of this plant have made this drug a suitable candidate for wound healing. In this study, hydroxypropyl methylcellulose (HPMC) gel containing Zataria multiflora volatile oil nanoemulsion (neZM) along with polycaprolactone/chitosan (PCL-CS) nanofibrous scaffold was used, and the effect of three experimental groups on the wound healing process was evaluated. The first group, HPMC gel containing neZM, the second group, PCL-CS nanofibers, and the third group, HPMC gel containing neZM and bandaged with PCL-CS nanofibers (PCL-CS/neZM). Wounds bandaged with common sterile gas were considered as control. Methods The nanoemulsion was synthesized by a spontaneous method and loaded into a hydroxypropyl methylcellulose (HPMC) gel. The DLS test investigated the size of these nanoemulsions. A PCL-CS nanofibrous scaffold was also synthesized by electrospinning method then SEM and contact angle tests investigated morphology and hydrophilicity/hydrophobicity of its surface. The animal study was performed on full-thickness skin wounds in rats, and the process of tissue regeneration in the experimental and control groups was evaluated by H&amp;E and Masson's trichrome staining. Results The results showed that the nanoemulsion has a size of 225±9 nm and has an acceptable dispersion. The PCL-CS nanofibers synthesized by the electrospinning method also show non-beaded smooth fibers and due to the presence of chitosan with hydrophilic properties, have higher surface hydrophobicity than PCL fibers. The wound healing results show that the PCL-CS/neZM group significantly reduced the wound size compared to the other groups on the 7th, 14th, and 21st days. The histological results also show that the PCL-CS/neZM group could significantly reduce the parameters of edema, inflammation, and vascularity and increase the parameters of fibrosis, re-epithelialization, and collagen deposition compared to other groups on day 21. Conclusion The results of this study show that the PCL-CS/neZM treatment can effectively improve wound healing. Electrospinning ; Polycaprolactone ; Chitosan ; Nanofiber ; Wound healing ; Materials science ; Essential oil ; Scaffold ; Wound dressing ; Biomedical engineering ; Chemistry ; Chromatography ; Composite material ; Surgery ; Organic chemistry ; Medicine ; Polymer Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments ; Polymer composites and self-healing