jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Claire Leishman | S. Mazzone | Yunlan Sun | Leonidas Bekris | Evangelos I. Papaioannou | K. Li | F.R. García–García
Source: Catalysis Today (article, 2023-01-27)
Field: Materials Science — Materials Chemistry

Manganese-based catalysts supported on carbon xerogels for the selective catalytic reduction of NOx using a hollow fibre-based reactor As a more compact, affordable and efficient alternative to traditional catalytic converters, catalytic hollow fibre-based reactors have significant potential in addressing the high nitrogen oxides (NOx) emission associated with the combustion of green ammonia. In this work, the performance of a series of manganese (Mn)-based catalysts supported on three different carbon xerogels during the ammonia-selective catalytic reduction (NH3-SCR) reaction was investigated in a packed bed reactor configuration under typical vehicle exhaust gas conditions. The best catalyst candidate Mn-CX, which was associated with the highest NO conversion (i.e. 24% at 225 °C) and highest nitrogen selectivity (i.e. 85% at 225 °C), was deposited in a 7-channelled hollow fibre substrate via a combined sol-gel and incipient wetness impregnation method. At 225 °C and 1 atm, the performance of the hollow fibre-based reactor was enhanced by a factor of four compared to the packed bed reactor (i.e. rO2 = 3300 molO2∙m−3∙h−1∙gcat−1 and rO2 = 810 molO2∙m−3∙h−1∙gcat−1). The superior performance of the hollow fibre-based reactor is attributable to the unique morphology of the hollow fibre substrate, which lends itself to minimised mass transfer limitations. The markedly improved performance of the hollow fibre-based reactor underlines its potential as a technically and economically feasible solution to mitigate the high NOx emissions associated with ammonia combustion. The identification of the catalytic hollow fibre-based reactor as a viable exhaust gas after-treatment technology for green ammonia-fuelled engines, addresses a significant barrier facing the adoption of green ammonia as a carbon-free, future fuel, thereby facilitating the transition to a decarbonised transport sector. NOx ; Catalysis ; Ammonia ; Selective catalytic reduction ; Chemical engineering ; Combustion ; Chemistry ; Nitrogen ; Incipient wetness impregnation ; Manganese ; Selectivity ; Materials science ; Organic chemistry Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Aerogels and thermal insulation
Authors: Adéla Křížková | Guillaume Bastien | Igor Rončević | Ivana Cı́sařová | Jiří Rybáček | Václav Kašička | Jiřı́ Kaleta
Source: The Journal of Organic Chemistry (article, 2023-02-01)
Field: Chemistry — Organic Chemistry

Chlorinated Cubane-1,4-dicarboxylic Acids Herein, we report radical chlorination of cubane-1,4-dicarboxylic acid leading preferentially to one monochlorinated cubane dicarboxylate (ca. 70%) that is accompanied by four dichlorinated derivatives (ca. 20% in total). The exact positions of the chlorine atoms have been confirmed by X-ray diffraction of the corresponding single crystals. The acidity constants of all dicarboxylic acids in water were determined by capillary electrophoresis (3.17 ± 0.04 and 4.09 ± 0.05 for monochlorinated and ca. 2.71 ± 0.05 and 3.75 ± 0.05 for dichlorinated cubanes). All chlorinated derivatives as well as the parent diacid showed high thermal stability (decomposition above 250 °C) as documented by differential scanning calorimetry. The probable reaction pathways leading to individual isomers were proposed, and the energies of individual transition states and intermediates were obtained using density functional theory calculations (B3LYP-D3BJ/6-311+G(d,p)). The relative strain energies for all newly prepared derivatives as well as for hypothetical hexahalogenated (fluorinated, chlorinated, brominated, and iodinated) derivatives of cubane-1,4-dicarboxylic acids were predicted using wavefunction theory methods. The hexafluorinated derivative was identified as the most strained compound (57.5 kcal/mol), and the relative strain decreased as the size of halogen atoms increased (23.7 for hexachloro, 16.7 for hexabromo, and 4.0 kcal/mol for the hexaiodo derivative). Chemistry ; Cubane ; Halogen ; Derivative (finance) ; Dicarboxylic acid ; Thermal decomposition ; Density functional theory ; Differential scanning calorimetry ; Molecule ; Computational chemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry Free Radicals and Antioxidants ; Vanadium and Halogenation Chemistry ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Brian Lyons | Joel Balkaran | Darcy M. Dunn-Lawless | Veronica M. Lucian | Sara B. Keller | Colm S. O’Reilly | Luna Hu | Jeffrey Rubasingham | Malavika Nair | Robert Carlisle | Eleanor Stride | Michael Gray | Constantin Coussios
Source: Molecules (review, 2023-11-23)
Field: Materials Science — Materials Chemistry

Sonosensitive Cavitation Nuclei—A Customisable Platform Technology for Enhanced Therapeutic Delivery Ultrasound-mediated cavitation shows great promise for improving targeted drug delivery across a range of clinical applications. Cavitation nuclei-sound-sensitive constructs that enhance cavitation activity at lower pressures-have become a powerful adjuvant to ultrasound-based treatments, and more recently emerged as a drug delivery vehicle in their own right. The unique combination of physical, biological, and chemical effects that occur around these structures, as well as their varied compositions and morphologies, make cavitation nuclei an attractive platform for creating delivery systems tuned to particular therapeutics. In this review, we describe the structure and function of cavitation nuclei, approaches to their functionalization and customization, various clinical applications, progress toward real-world translation, and future directions for the field. Cavitation ; Drug delivery ; Nanotechnology ; Personalization ; Translation (biology) ; Therapeutic ultrasound ; Computer science ; Ultrasound ; Materials science ; Chemistry ; Physics ; Mechanics ; Acoustics Ultrasound and Cavitation Phenomena ; Ultrasound and Hyperthermia Applications ; Microfluidic and Bio-sensing Technologies
Authors: Andrew D. Steele | Alexander Kiefer | Dobeen Hwang | Dong Yang | Christiana N. Teijaro | Ajeeth Adhikari | Christoph Rader | Ben Shen
Source: Journal of Medicinal Chemistry (article, 2023-01-04)
Field: Chemistry — Organic Chemistry

Application of a Biocatalytic Strategy for the Preparation of Tiancimycin-Based Antibody–Drug Conjugates Revealing Key Insights into Structure–Activity Relationships Antibody-drug conjugates (ADCs) are cancer chemotherapeutics that utilize a monoclonal antibody (mAb)-based delivery system, a cytotoxic payload, and a chemical linker. ADC payloads must be strategically functionalized to allow linker attachment without perturbing the potency required for ADC efficacy. We previously developed a biocatalytic system for the precise functionalization of tiancimycin (TNM)-based payloads. The TNMs are anthraquinone-fused enediynes (AFEs) and have yet to be translated into the clinic. Herein, we report the translation of biocatalytically functionalized TNMs into ADCs in combination with the dual-variable domain (DVD)-mAb platform. The DVD enables both site-specific conjugation and a plug-and-play modularity for antigen-targeting specificity. We evaluated three linker chemistries in terms of TNM-based ADC potency and antigen selectivity, demonstrating a trade-off between potency and selectivity. This represents the first application of AFE-based payloads to DVDs for ADC development, a workflow that is generalizable to further advance AFE-based ADCs for multiple cancer types. Linker ; Chemistry ; Combinatorial chemistry ; Conjugate ; Monoclonal antibody ; Payload (computing) ; Antibody-drug conjugate ; Potency ; Drug delivery ; Computational biology ; Antibody ; Biochemistry ; Computer science ; In vitro Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Monoclonal and Polyclonal Antibodies Research
Authors: Nicky Rahmana Putra | Ahmad Hazim Abdul Aziz | Dwila Nur Rizkiyah | Mohd Azizi Che Yunus | Ratna Surya Alwi | Lailatul Qomariyah
Source: Applied Sciences (article, 2023-12-08)
Field: Chemistry — Organic Chemistry

Green Extraction of Valuable Compounds from Rubber Seed Trees: A Path to Sustainability Valorizing natural resources through sustainable and eco-friendly processes is a cornerstone in pursuing a greener and more sustainable future. This study focuses on the green extraction of valuable compounds from rubber seed trees (Hevea brasiliensis). This underutilized resource has the potential to yield bioactive compounds of economic and ecological significance. We explore the application of environmentally friendly extraction techniques, including supercritical fluid extraction (SFE), microwave-assisted extraction (MAE) and ultrasound-assisted extraction (UAE), to harness the bioactive potential of rubber seeds. Our research encompasses a comprehensive analysis of the extracted compounds, including their characterization and quantification using state-of-the-art analytical techniques. Environmental and economic sustainability aspects are evaluated, shedding light on the green extraction processes’ ecological footprint and economic feasibility. The paper also delves into these extracted compounds’ diverse applications and utilization prospects, ranging from pharmaceuticals and nutraceuticals to cosmetic and industrial products. We discuss the commercial potential, market opportunities, and emerging trends these sustainable endeavours may shape. In conclusion, this study paves the way for a more sustainable path in harnessing valuable compounds from rubber seed trees, exemplifying the potential for green extraction techniques to play a pivotal role in the journey toward environmental stewardship and economic prosperity. Sustainability ; Environmentally friendly ; Hevea brasiliensis ; Extraction (chemistry) ; Business ; Biochemical engineering ; Prosperity ; Pulp and paper industry ; Natural rubber ; Environmental science ; Biotechnology ; Engineering ; Materials science ; Chemistry ; Ecology ; Biology ; Economics Plant-Derived Bioactive Compounds ; Essential Oils and Antimicrobial Activity ; Plant biochemistry and biosynthesis
Authors: K. Manju | H.K. Ranjini | S. Niranjan Raj | S. Chandra Nayaka | S.N. Lavanya | Raghuraj Singh Chouhan | M. N. Nagendra Prasad | S. Satish | P Ashwini | B. P. Harini | Syed Baker
Source: Plant Nano Biology (article, 2023-05-01)
Field: Materials Science — Materials Chemistry

Nanoagrosomes: Future prospects in the management of drug resistance for sustainable agriculture Agriculture plays a crucial role in sustaining global population with food safety and security. The inadequacy of current agrochemicals in effectively controlling microbial infestations necessitates immediate attention. The over usage of agrochemicals has posed significant threat to agriculture which has hampers the crop productivity, increased disease outbreaks and spread resistant microorganisms. This review addresses the pressing issue of drug-resistant microbial pathogens and their detrimental impact on the agricultural system. The use of nanoagrosomes have gained significant attention as a potential solution for combating drug-resistant pathogens due to their unique physicochemical properties, which can be tailored to target specific activities. Diverse class of nanoagrosomes are widely in practice to attenuate specific activity which has been outline in the review. It also shed light on their effectiveness in combating drug-resistant pathogens and their role in promoting agricultural sustainability by expanding scientific understanding of nanoagrosomes in sustainable agriculture. Agrochemical ; Agriculture ; Food security ; Sustainability ; Biotechnology ; Sustainable agriculture ; Business ; Environmental planning ; Productivity ; Population ; Natural resource economics ; Risk analysis (engineering) ; Biology ; Environmental health ; Geography ; Medicine ; Economic growth ; Ecology ; Economics Nanoparticles: synthesis and applications
Authors: Peng Yu | Wen Zhang | Song Lin
Source: Tetrahedron Letters (article, 2023-06-22)
Field: Chemistry — Organic Chemistry

Enantioselective radical cascade cyclization via Ti-catalyzed redox relay Chemistry ; Enantioselective synthesis ; Stereocenter ; Alkyne ; Radical cyclization ; Ketone ; Annulation ; Catalysis ; Aryl ; Combinatorial chemistry ; Alkyl ; Cascade ; Redox ; Medicinal chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; Cyclopropane Reaction Mechanisms
Authors: Emma H. Wolpert | Andrew Tarzia | Kim E. Jelfs
Source: Chemical Communications (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

The effect of disorder in multi-component covalent organic frameworks We examined the effect of two different types of linker distribution-random or correlated distribution-on the pore size and shape within single-layers of three multi-component COFs. We reveal a relationship between linker distribution and the porosity of COF solid solutions. The methods presented in this paper are generalisable and could be used in further studies to examine the properties of disordered framework materials. Component (thermodynamics) ; Covalent bond ; Chemistry ; Covalent organic framework ; Materials science ; Organic chemistry ; Physics ; Thermodynamics Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Memory and Neural Computing
Authors: Qun Hao | Haifei Ma | Xida Xing | Xin Tang | Zhipeng Wei | Xue Zhao | Menglu Chen
Source: Materials (review, 2023-11-24)
Field: Materials Science — Materials Chemistry

Mercury Chalcogenide Colloidal Quantum Dots for Infrared Photodetectors In recent years, mercury chalcogenide colloidal quantum dots (CQDs) have attracted widespread research interest due to their unique electronic structure and optical properties. Mercury chalcogenide CQDs demonstrate an exceptionally broad spectrum and tunable light response across the short-wave to long-wave infrared spectrum. Photodetectors based on mercury chalcogenide CQDs have attracted considerable attention due to their advantages, including solution processability, low manufacturing costs, and excellent compatibility with silicon substrates, which offers significant potential for applications in infrared detection and imaging. However, practical applications of mercury-chalcogenide-CQD-based photodetectors encounter several challenges, including material stability, morphology control, surface modification, and passivation issues. These challenges act as bottlenecks in further advancing the technology. This review article delves into three types of materials, providing detailed insights into the synthesis methods, control of physical properties, and device engineering aspects of mercury-chalcogenide-CQD-based infrared photodetectors. This systematic review aids researchers in gaining a better understanding of the current state of research and provides clear directions for future investigations. Chalcogenide ; Photodetector ; Passivation ; Mercury (programming language) ; Materials science ; Nanotechnology ; Infrared ; Quantum dot ; Chalcogenide glass ; Optoelectronics ; Computer science ; Optics ; Physics Quantum Dots Synthesis And Properties ; Advanced Semiconductor Detectors and Materials ; Chalcogenide Semiconductor Thin Films
Authors: Xue Han | Sihai Yang⧫
Source: Angewandte Chemie (article, 2023-01-31)
Field: Chemistry — Inorganic Chemistry

Molecular Mechanisms behind Acetylene Adsorption and Selectivity in Functional Porous Materials Abstract Since its first industrial production in 1890s, acetylene has played a vital role in manufacturing a wide spectrum of materials. Although current methods and infrastructures for various segments of acetylene industries are well‐established, with emerging functional porous materials that enabled desired selectivity toward target molecules, it is of timely interest to develop new efficient technologies to promote safer acetylene processes with a higher energy efficiency and lower carbon footprint. In this Minireview, we, from the perspective of materials chemistry, review state‐of‐the‐art examples of advanced porous materials, namely metal–organic frameworks and decorated zeolites, that have been applied to the purification and storage of acetylene. We also discuss the challenges on the roadmap of translational research in the development of new solid sorbent‐based separation technologies and highlight areas which require future research efforts. Acetylene ; Nanotechnology ; Porosity ; Sorbent ; Adsorption ; Materials science ; Porous medium ; Selectivity ; Chemistry ; Catalysis ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Porphyrin and Phthalocyanine Chemistry ; Synthesis and Characterization of Pyrroles
Authors: Aditya Saha | Daisuke Ohori | T. Sasaki | K. Itoh | Ryuji Oshima | Seiji Samukawa
Source: Nanomaterials (article, 2023-12-29)
Field: Materials Science — Polymers and Plastics

Effect of Film Morphology on Electrical Conductivity of PEDOT:PSS Commercially available formulations of the popular conductive polymer, poly(3,4-ethylenedioxythiophene):polystyrene sulfonate (PEDOT:PSS) are aqueous dispersions that require the addition of secondary dopants such as dimethyl sulphoxide (DMSO) or ethylene glycol (EG) for fabricated films to have the desired levels of conductivity. Clevios<sup>TM</sup> F HC Solar, a formulation of PEDOT:PSS produced by Heraeus, GmbH, achieves over 500 S/cm without these secondary dopants. This work studies whether secondary dopants such as DMSO have any additional effect on this type of PEDOT:PSS. The temperature dependencies of the conductivity of F HC Solar spin-coated thin films measured using a four-probe method seem to exhibit different charge transport properties compared with secondary doped PH1000. Observations made using atomic force microscopy (AFM) show that different concentrations of DMSO affect the orientation of the PEDOT domains in the thin film. These morphological changes cause room temperature conductivity to reduce from 640 S/cm in pristine films to as low as 555 S/cm after adding 7 wt% of DMSO along the film. Such tuning may prove useful in future applications of PEDOT:PSS, such as nanoprobes, transistors and hybrid solar cells. PEDOT:PSS ; Materials science ; Dopant ; Polystyrene sulfonate ; Conductivity ; Chemical engineering ; Doping ; Poly(3,4-ethylenedioxythiophene) ; Conductive polymer ; Thin film ; Ethylene glycol ; Nanotechnology ; Polymer ; Polymer chemistry ; Composite material ; Optoelectronics ; Chemistry ; Physical chemistry Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Analytical Chemistry and Sensors
Authors: Justin Y. Cheng | M. Radhakrishnan | Cody Miller | Ryan Mier | Sven C. Vogel | Daniel J. Savage | John S. Carpenter | O. Anderoglu | Nathan A. Mara
Source: Materials Science and Engineering A (article, 2023-08-25)
Field: Materials Science — Materials Chemistry

The influence of thermomechanical treatment pathways on texture and mechanical properties in ARB Cu/Nb nanolaminates Materials science ; Annealing (glass) ; Texture (cosmology) ; Ultimate tensile strength ; Accumulative roll bonding ; Recrystallization (geology) ; Composite material ; Neutron diffraction ; Fabrication ; Diffraction ; Metallurgy Microstructure and mechanical properties ; Aluminum Alloys Composites Properties ; Fusion materials and technologies
Authors: Alexander Meinhardt | Pirmin Lakner | Patrick Huber | Thomas F. Keller
Source: Nanoscale Advances (article, 2023-11-22)
Field: Materials Science — Polymers and Plastics

Mapping the nanoscale elastic property modulations of polypyrrole thin films in liquid electrolyte with EC-AFM Linking structure to mechanical and elastic properties is a major concern for the development of novel electroactive materials. This work reports on the potential-induced changes in thickness and Young modulus of a substrate supported, perchlorate doped polypyrrole thin film (<100 nm) investigated with electrochemical atomic force microscopy (AFM) under <i>in situ</i> conditions. This was accomplished by nanomechanical mapping of potentiodynamically electropolymerized polypyrrole film in electrolyte solution with AFM during redox cycling. The polypyrrole film thickness and Young modulus follow the electrical potential nearly linearly, increasing due to solvent and ion influx as the film is oxidized, and decreasing during reduction. Our measurements also confirm the presence of a potential-independent, passive swelling which is accompanied by softening of the film, likely caused by osmotic effects. Additionally, the heterogeneous distribution of the Young modulus can be directly traced to the typical nodular surface topography of polypyrrole, with the top of the nodular area possessing lower modulus, thus highlighting the complex relationship between topography and elastic properties. Polypyrrole ; Materials science ; Electrolyte ; Elastic modulus ; Modulus ; Composite material ; Thin film ; Nanoindentation ; Swelling ; Perchlorate ; Electrochemistry ; Nanoscopic scale ; Softening ; Nanotechnology ; Chemical engineering ; Ion ; Electrode ; Polymer ; Chemistry ; Organic chemistry Conducting polymers and applications ; Force Microscopy Techniques and Applications ; Analytical Chemistry and Sensors
Authors: Ulrike Wirth | Konstantin Raabe | Predrag Kalaba | Erik Keimpema | Markus Muttenthaler | Burkhard König
Source: Journal of Medicinal Chemistry (article, 2023-10-19)
Field: Materials Science — Materials Chemistry

Photoswitchable Probes of Oxytocin and Vasopressin Oxytocin (OT) and vasopressin (VP) are related neuropeptides that regulate many biological processes. In humans, OT and VP act via four G protein-coupled receptors, OTR, V<sub>1a</sub>R, V<sub>1b</sub>R, and V<sub>2</sub>R (VPRs), which are associated with several disorders. To investigate the therapeutic potential of these receptors, particularly in the receptor-dense areas of the brain, molecular probes with a high temporal and spatial resolution are required. Such a spatiotemporal resolution can be achieved by incorporating photochromic moieties into OT and VP. Here, we report the design, synthesis, and (photo)pharmacological characterization of 12 OT- and VP-derived photoprobes using different modification strategies. Despite OT's and VP's sensitivity toward structural changes, we identified two photoprobes with good potency and photoswitch window for investigating the OTR and V<sub>1b</sub>R. These photoprobes should be of high value for producing cutting-edge photocontrollable peptide probes for the study of dynamic and kinetic receptor activation processes in specific regions of the brain. Oxytocin ; Photoswitch ; Vasopressin ; Neuropeptide ; Receptor ; Neuroscience ; Oxytocin receptor ; Chemistry ; G protein-coupled receptor ; Biophysics ; Biochemistry ; Biology ; Endocrinology Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Neuroendocrine regulation and behavior
Authors: Heinrich F. von Köller | Finn J. Geffers | Pedram Kalvani | Adrian Foraita | Patrick-Eric J. Loß | Burkhard Butschke | Peter G. Jones | Daniel B. Werz
Source: Chemical Communications (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Access to isoindole-derived BODIPYs by an aminopalladation cascade Here, we present a new route to dyes of the BODIPY family. We first built up a <i>N</i>-Boc-protected dipyrromethene scaffold <i>via</i> an aminopalladation cascade. Subsequentially, the pyrrole moiety was deprotected and the BF<sub>2</sub> unit inserted. Depending on the terminating reaction, BODIPYs with either aryl or alkynyl moieties were accessible. Isoindole ; Cascade ; Chemistry ; Aryl ; Photochemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Chromatography Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Porphyrin and Phthalocyanine Chemistry