jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mayank Tanwar | Yu Kawamata | Phil S. Baran | Matthew Neurock
Source: ChemRxiv (preprint, 2024-12-10)
Field: Chemistry — Organic Chemistry

Designing Electrocatalytic Mediators and Understanding Site-selectivity for C(sp3)-H Activation Using First-Principles Calculations Selective C-H bond activation is one of the most critical molecular transformations in synthesizing chemicals, pharmaceuticals, and natural product intermediates with broad applications. Recent efforts have focused on developing electrocatalytic mediators that rapidly and selectively activate specific C-H bonds. These mediated activations offer multiple benefits over direct electrochemical oxidation as they can occur at lower overpotentials, leading to higher faradaic efficiency and selectivity with reduced solvent oxidation. Our previous work described the development of N-alkyl ammonium ylides as a new class of electro-oxidative mediators. Despite its importance, the underlying principles of designing efficient mediators and understanding their site-selectivity are yet to be fully elucidated. The work discussed herein scrutinized mediator design using density functional theory calculations to highlight the critical features of mediators that govern C(sp3)-H activation. The design of newer mediators is guided by scaling relationships between the thermodynamic descriptors associated with the elementary steps involved in C(sp3)-H activation. We subsequently examine the results from detailed transition state calculations to elucidate the site-selectivity for C(sp3)-H activation for various substrates with quinuclidine and ylide mediators. The results show the critical interplay of thermodynamic, steric, and electronic features of the substrate and mediator that govern the corresponding site-selectivity. Finally, we present unifying trends across multiple substrates and mediators to understand the site-selectivity for mediated electrocatalytic C(sp3)-H activations and push our efforts toward predicting regio-selectivity in the future. Selectivity ; Chemistry ; Steric effects ; Functional selectivity ; Density functional theory ; Combinatorial chemistry ; Substrate (aquarium) ; Computational chemistry ; Stereochemistry ; Catalysis ; Organic chemistry ; Signal transduction Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: Stefan Wuttke | Jacopo Andreo | Subhajit Dutta | Nagore Barroso | Aleksander Ejsmont | Bettina Baumgartner | Agata Jankowska | J. Tittel | Rafael Marcé | Marcin Frankowski | Bert M. Weckhuysen | Evelyn Ploetz | Joanna Gościańska
Source: Research Square (preprint, 2024-02-02)
Field: Chemistry — Inorganic Chemistry

Metal-organic frameworks for the capture of dissolved CO2 and generated carbonate ions from water Carbonate ; Dissolved organic carbon ; Metal-organic framework ; Metal ; Environmental chemistry ; Metal ions in aqueous solution ; Environmental science ; Chemistry ; Inorganic chemistry ; Adsorption ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Zeolite Catalysis and Synthesis
Authors: Govind Nanda
Source: RSC Sustainability (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Atoms and photons: how chemical sciences can catalyze the development of sustainable solutions powered by light The essay summarizes how photonics can lead to solutions for modern sustainability challenges when viewed through the prism of the chemical sciences. Photon ; Sustainable development ; Nanotechnology ; Chemistry ; Biochemical engineering ; Engineering physics ; Physics ; Environmental science ; Materials science ; Engineering ; Optics ; Biology ; Ecology Transition Metal Oxide Nanomaterials ; Advanced Photocatalysis Techniques ; TiO2 Photocatalysis and Solar Cells
Authors: Umarova Saida Urokovna
Source: Physical Science International Journal (article, 2024-09-01)
Field: Materials Science — General Materials Science

Study of the Electrophysical Properties of "Surkhon-104" Grade Cotton Fibers Alloyed with \(KMnO_4\) In this article, the physical properties of cotton fibers sort of "Surkhon-104" with thermal treatment were studied. The main results of the research are as follows. The electrophysical and photoelectrical properties of cotton fibers doped with KMnO4 were studied. The research was carried out in the temperature range of 300-360 K and voltage in the range of 0-100 V. Temperature dependence of electrical conductivity of cotton fibers was studied. It was proved that the current flowing from all samples prepared as a research object obeys Ohm's law. It was found that the photoconductivity caused by ultraviolet and visible light in the cotton fibers sample is mainly related to the formation of inter-zone electron-hole pairs. it was found that the electrical conductivity increased significantly due to the photogeneration of charge carriers. The long-term relaxation of photoconductivity was determined, which is related to the localization of electrons to Et2=Ec-1,5 eV levels. Materials science ; Environmental chemistry ; Chemical engineering ; Chemistry ; Engineering Material Properties and Applications ; Fiber-reinforced polymer composites ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Himanshu Kumar | Gaurav Kumar | Soni Kumari | Anuj Raturi | Manish Saraswat | Akhilesh Kumar Khan
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Nanomaterials for Precision Diagnostics and Therapeutic Interventions in Modern Healthcare The investigation on “Shrewd Nanomaterials for Precision Diagnostics and Therapeutic Interventions in Present day Healthcare” explores the blend, characterization, and applications of temperatureresponsive, pH-responsive, and light-responsive nanomaterials. Results uncover the fruitful amalgamation of well-defined nanomaterials with cruel molecule sizes of 50 nm, 80 nm, and 60 nm, separately. Characterization illustrates their homogeneity with moo polydispersity records (PDIs) of 0.15, 0.20, and 0.18. In vitro studies exhibit the responsiveness of these nanomaterials to shifting physiological conditions, demonstrating their potential for temperature-sensitive diagnostics and controlled medicate discharge. In vivo thinks about illustrates a remarkable focus on productivity, with tall collection in particular target tissues, approving their potential for precise medicate conveyance. Computational modelling provides insights into the dynamic interaction between nanomaterials and biomolecules, thus improving our knowledge on how these materials behave under complex physiological conditions. This work adds to the general scene of nano medicine scope with focus on the competence of keen nanomaterials for customized and targeted therapeutic confessants. Their findings underscore their critical role in the achievement of improved clinical accuracy, targeted effective responses, and reduced side effects. The union parameters, characterization information, and in vitro/in vivo outcomes collectively emphasize the innovative future of these nanomaterials in developing the future of precision pharmaceuticals. Psychological intervention ; Health care ; Nanotechnology ; Medicine ; Intensive care medicine ; Materials science ; Nursing ; Political science Advanced Nanomaterials in Catalysis ; Biosensors and Analytical Detection ; Graphene and Nanomaterials Applications
Authors: Yevhenii P. Bohuslavskyi | Halyna Voskoboinikova | Andriy Goy | Svitlana V. Shishkina
Source: ScienceRise Pharmaceutical Science (article, 2024-06-30)
Field: Chemistry — Organic Chemistry

Study of the identity of the polymorphic form of API – dapagliflosin derivative and of its permanency structure under the influence of the tableting process The aim. To investigate the polymorphic structure of the API – Dapagliflozin propanediol monohydrate and to reveal the absence of an effect of the tabletting process on the polymorphic structure of the API in model compositions of tablets. Materials and methods. Model mixtures of API - dapagliflozin propanediol monohydrate and excipients were studied. The research used the method of designing pharmaco-technological parameters of solid dosage forms, the method of quantum-chemical modelling of the mechanical properties of polymorphic modifications of APIs, the modelling of shear deformation, the nanoindentation method, the Rietveld method for calculating X-ray patterns, X-ray structural analysis of API and selected model compositions of tablets. Results. The polymorphic structure of API - dapagliflozin propanediol monohydrate and its polymorphic structure in selected model compositions of tablets produced by the pressing method were studied and analyzed. An X-ray structural study was carried out, and the qualitative and phase composition of samples and polymorphic modifications of API and model series of tablets were determined. According to the results of the X-ray structural analysis, it was established that there is no polymorphic transition and that the polymorphic structure of API is invariant under the influence of pressing pressure, which ensures the quality of the tablet form. Conclusions. The design of an experimental study was determined based on the application of the QbD concept, design of experiments – DoE, for designing and ensuring a high-quality technological process – tabletting of API - Dapagliflozin propanediol monohydrate and excipients. To manage a critical technological parameter - the stability of the polymorphic structure of the API, which guarantees the quality of the tablet form, its bioavailability and bioequivalence, it is necessary to use a set of methods for studying structural changes and polymorphic modifications of the API during the tableting process. According to the results of the X-ray structural study of API and selected model compositions of tablets, it was established that during the process of tabletting under pressure, the structure of the polymorphic modification of dapagliflozin propanediol monohydrate does not change, and no polymorphic transition is observed Tableting ; Process (computing) ; Derivative (finance) ; Identity (music) ; Chemistry ; Computer science ; Business ; Programming language ; Philosophy ; Aesthetics ; Chromatography Carbohydrate Chemistry and Synthesis ; Microbial Metabolites in Food Biotechnology ; Glycosylation and Glycoproteins Research
Authors: S. P. Majumder | Vaibhav Walve | Rahul Chand | M. A. Gokul | Sooyeon Hwang | G. V. Pavan Kumar | Aparna Deshpande | Atikur Rahman
Source: arXiv (Cornell University) (preprint, 2024-05-27)
Field: Materials Science — Materials Chemistry

Probing the Relationship between Defects and Enhanced Mobility in MoS2 Monolayers Grown by Mo Foil Atomic vacancies, such as chalcogen vacancies in 2D TMDs, are important in changing the host material's electronic structure and transport properties. We present a straightforward one-step method for growing monolayer MoS2 utilizing oxidized Molybdenum (Mo) foil using CVD and delve into the transport properties of as-grown samples. Devices fabricated from these MoS2 sheets exhibit excellent electrical responses, with the standout device achieving mobility exceeding 100 cm2V-1s-1. Structural analysis and optical signatures unveiled the presence of chalcogen defects within these samples. To decipher the influence of inherent defects on the electronic transport properties, we measured low-temperature transport on two distinct sets of devices exhibiting relatively high or low mobilities. Combining the thermally activated transport model with quantum capacitance calculations, we have shown the existence of shallow states near the conduction band, likely attributed to sulfur vacancies within MoS2. These vacancies are responsible for the hopping conduction of electrons in the device channel. Furthermore, our claims were substantiated through low-temperature scanning tunnelling microscopy measurements, which revealed an abundance of isolated and lateral double sulfur vacancies in Mo foil-grown samples. We found that these vacancies increase the density of states near the conduction band, inducing intrinsic n-type doping in the MoS2 channel. Consequently, this elevated conductivity enhances the field-effect mobility of MoS2 transistors. Our study offers insights into chalcogen vacancies in CVD-grown monolayer MoS2 and highlights their beneficial impact on electronic transport properties. Monolayer ; FOIL method ; Materials science ; Optoelectronics ; Nanotechnology ; Composite material 2D Materials and Applications ; Fuel Cells and Related Materials ; MXene and MAX Phase Materials
Authors: Shiva Sadat Amin | Surekha S. Jogdand
Source: International Journal of Drug Delivery Technology (article, 2024-12-24)
Field: Materials Science — Biomaterials

Nanomedicine in Cancer Treatment: Harnessing Nanotechnology for Targeted Drug Delivery and Advanced Imaging Techniques Nanomedicine has transformed cancer treatment by utilizing nanotechnology to create more precise, targeted, and less toxic therapies. Traditional methods like chemotherapy and radiation often lack specificity, causing side effects and limiting effectiveness. Nanoparticles, sized between 1 and 100 nanometres, enable targeted drug delivery, minimizing damage to healthy tissues. Through the improved Permeability along with Retention (EPR) effect, nanoparticles accumulate in tumours due to leaking vasculature. Active targeting, using ligands like antibodies, enhances precision by interacting with specific cancer receptors, such as HER2 in breast cancer. Doxil is a liposomal preparation of doxorubicin that improves progression-free survival in ovarian cancer patients by reducing cardiotoxicity. Nanoparticles also enhance cancer imaging, improving the resolution of techniques like MRI, CT, and PET. Gold nanoparticles and iron oxide nanoparticles act as contrast agents, aiding early tumor detection. Furthermore, Theranostic nanoparticles integrate therapeutic and diagnostic functions, facilitating real-time assessment of treatment efficacy for enhanced tailored care. Despite its potential, Nanomedicine faces challenges like toxicity, immune clearance, and scalability. Nanoparticles may be identified and eliminated via the reticuloendothelial system (RES), reducing efficacy. However, solutions like PEGylation and biodegradable nanoparticles are addressing these barriers. The global Nanomedicine marketplace, valued at $150 billion in 2021, is anticipated to expand at a compound annual growth rate (CAGR) of 11.9% complete 2030, underscoring the expanding role of nanotechnology in cancer treatment. Nanomedicine ; Nanotechnology ; Drug delivery ; Cancer imaging ; Targeted drug delivery ; Medicine ; Cancer ; Applications of nanotechnology ; Materials science ; Nanoparticle ; Internal medicine Nanoparticle-Based Drug Delivery
Authors: Yeonghoon Jin | T. L. Qu | Siddharth Kumar | Nicola Kubzdela | Cheng‐Chia Tsai | Tai De Li | Shriram Ramanathan | Nanfang Yu | Mikhail A. Kats
Source: arXiv (Cornell University) (preprint, 2024-11-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dataset for "Large tuning of the optical properties of nanoscale NdNiO3 via electron doping" This dataset supplements our paper, which has been accepted for publication in Nanophotonics but hasn't yet been published officially. This paper is currently available via arXiv (arXiv:2411.15679, "Large tuning of the optical properties of nanoscale NdNiO3 via electron doping"). We will update this record with the final publication details once available. Nanoscopic scale ; Doping ; Electron ; Materials science ; Nanotechnology ; Optoelectronics ; Physics ; Nuclear physics Magnetic and transport properties of perovskites and related materials ; Gas Sensing Nanomaterials and Sensors ; Advanced Semiconductor Detectors and Materials
Authors: Meiting Li | Bingxin Yuan | Xiangyang Zheng | Bo Chen | Chi Zhang | Xuejiao Wang | Ji-Guang Li
Source: Institutional Repositories DataBase (IRDB) (article, 2024-05-14)
Field: Materials Science — Materials Chemistry

Phase tailoring and color-tunable luminescence of LaNbO4:Tb3+,Eu3+ nanophosphors for deep UV-pumped pc-WLEDs application Luminescence ; Phase (matter) ; Persistent luminescence ; Nanoparticle ; Phosphor Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Microwave Dielectric Ceramics Synthesis
Authors: Antarjami Sahoo | Swayang Priya Mahanta | Subhankar Bedanta
Source: arXiv (Cornell University) (preprint, 2024-11-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Capping layer dependent anti-correlation between magnetic damping and spin-orbital to charge conversion The magnetic Gilbert damping and spin-orbital to charge interconversion phenomenon play vital role in controlling the modern spintronics device performances. Though the ferromagnets (FMs) and heavy metals (HMs) are considered to be the key components of the future spin-orbit torque magnetic random access memory (SOT-MRAM) devices, recently the integration of lighter materials with low intrinsic spin-orbit coupling (SOC) in spintronics devices has proven to be noteworthy. Here we demonstrate the efficient control of magnetization dynamics of $β$-W/CoFeB bilayer when capped by low SOC organic and inorganic layers. The C$_{60}$ capping layer (CL) significantly enhances the magnetization relaxation process compared to the CuO$_x$ in $β$-W/CoFeB/CL heterostructures, while the static magnetic properties remain in-different irrespective of the nature of CL. Interestingly, the spin-orbital to charge conversion phenomenon is found to be enhanced for $β$-W/CoFeB/CuO$_x$ stacking compared to the $β$-W/CoFeB/C$_{60}$ heterostructure, signifying the anti-correlation between the magnetic damping and spin-orbital to charge conversion. The results are interpreted by the interfacial phenomena, like the orbital Rashba effect, two-magnon scattering, and interfacial spin memory loss. Our detailed experimental investigations shed light on the importance of low SOC materials in effectively tuning the magnetization dynamics for the development of future power efficient spintronics devices. Spin (aerodynamics) ; Charge (physics) ; Condensed matter physics ; Layer (electronics) ; Materials science ; Physics ; Nanotechnology ; Quantum mechanics Magnetic and transport properties of perovskites and related materials ; Quantum and electron transport phenomena ; Electronic and Structural Properties of Oxides
Authors: Christina Gasper | Elif Merve Soysal | Nisa Ulumuddin | Tobias Stollenwerk | Tom Reclik | Pei‐Ling Sun | Sandra Korte‐Kerzel
Source: arXiv (Cornell University) (preprint, 2024-09-30)
Field: Materials Science — General Materials Science

Mechanical properties and deformation mechanisms of the C14 Laves and μ-phase in the ternary Ta-Fe(-Al) system As structural and functional materials, topologically close-packed (TCP) phases of transition metal compounds offer a wide range of attractive properties. Due to their complex crystal structure and the resulting brittleness, the knowledge on their mechanical behaviour is still very limited, especially below the brittle-to-ductile transition temperature. In this study, we systematically analyse the influence of composition and crystal structure on the mechanical properties and deformation mechanisms in the binary Ta-Fe system as well as in the ternary Ta-Fe-Al system as both systems contain a hexagonal C14 Laves and a mu-phase. We use nanoindentation, slip trace analysis and transmission electron microscopy to study the influence of crystal structure, composition and crystal orientation. The composition strongly influences the indentation modulus in the binary Ta-Fe system, showing a decreasing trend with increasing Ta content. The addition of Al, however, does not lead to a significant change of the mechanical properties of the ternary TCP phases. The investigation of the deformation mechanisms revealed that the Laves phase primarily deforms via non-basal slip while the basal plane is the favoured slip plane in the mu-phase. By partly replacing Fe with Al, the plasticity is not affected strongly, but the proportion of non-basal slip slightly increases for both ternary TCP phases compared to the binary ones. Laves phase ; Ternary operation ; Deformation (meteorology) ; Materials science ; Phase (matter) ; Metallurgy ; Ternary numeral system ; Intermetallic ; Chemistry ; Composite material ; Alloy ; Computer science Metallurgical and Alloy Processes ; Intermetallics and Advanced Alloy Properties ; Rare-earth and actinide compounds
Authors: Michael Gumoshabe | Innocent M. Opio | Jackson Makanga | Saimon Kule | Douglas Ongom
Source: Journal of Engineering Research and Reports (article, 2024-09-24)
Field: Materials Science — Metals and Alloys

Evaluation of Corrosion Performance of LDX 2101 and UNS S32205 in Flexible Pipeline Applications: A Comparative Study Lean duplex stainless steel (LDSS) has been used in various applications, including flexible pipelines in offshore and other industrial settings. In recent years, LDSS has become the preferred choice over standard duplex stainless steel (DSS) for flexible pipeline applications due to its lower costs, achieved by reducing nickel and molybdenum content, while still providing comparable corrosion resistance and mechanical strength properties to DSS. However, there is still limited reporting on the corrosion effects of reducing these alloys on the behaviour of lean duplex stainless steel in flexible pipelines. This comparative study investigates the corrosion resistance of lean duplex stainless steel, LDX 2101 and duplex stainless steel, UNS S32205 in flexible pipeline applications using linear polarization resistance (LPR). The research focuses on assessing material performance in environments containing CO2 and H2S, commonly found in oil and gas production, by conducting short-term and long-term tests to evaluate pitting and selective corrosion. The samples, LDX 2101 and UNS S32205 were immersed in a 3.5M NaCl solution, and corrosion measurements were performed using the Metrohm Autolab potentiostat. The results indicate that both materials exhibit good corrosion resistance, but there are differences in their performance under specific conditions. While lean duplex stainless steel, LDX 2101, can be used as a substitute for duplex stainless steel UNS S32205, its corrosion resistance and mechanical properties gradually decrease over time due to the reduced nickel and molybdenum content. As a result, it would not be as effective as duplex stainless steel UNS S32205 in withstanding corrosion in aggressive conditions over a prolonged period. Corrosion ; Materials science ; Metallurgy ; Pitting corrosion ; Duplex (building) ; Pipeline transport ; Molybdenum ; Engineering ; Mechanical engineering Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Welding Techniques and Residual Stresses
Authors: Hawraa M. Hmeidi
Source: BIO Web of Conferences (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Antioxidant study and Molecular docking of sugar-triazole derivatives We synthesized a several of sugars-triazole derivatives containing different groups and studied their biological activity with studding molecular docking of these derivatives. To determination antioxidant activity of these derivatives DPPH was used for this purpose. DPPH radicals react with reactive species and scavenging ROS when antioxidant reacted with DPPH radical when donate a hydrogen atom or transfer electron. Molecular docking data of derivatives with spike covid19 (6W41) gives good results can be used in future on how to deal with and treat the virus. Docking (animal) ; Antioxidant ; Chemistry ; Sugar ; Triazole ; Biochemistry ; Organic chemistry ; Medicine Synthesis and biological activity ; Phytochemicals and Antioxidant Activities ; Natural Antidiabetic Agents Studies