jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yeye Liu | Qian‐Cheng Luo | Peng‐Bo Jin | Yuan‐Qi Zhai | Yan‐Zhen Zheng
Source: Journal of Rare Earths (article, 2024-05-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fine tuning dynamic magnetism of dysprosiacarboranyl sandwiches Magnetism ; Materials science ; Condensed matter physics ; Physics Magnetism in coordination complexes ; Advanced NMR Techniques and Applications ; Electron Spin Resonance Studies
Authors: Basma A. Omran | Muhammad Fazle Rabbee | M.O. Abdel-Salam | Kwang-Hyun Baek
Source: Food and Bioprocess Technology (article, 2024-06-07)
Field: Materials Science — Materials Chemistry

Trichogenic Ag2O/CuO Nanoalloys: Biomimetic Synthesis, Physicochemical Characterization, and Plausible Antibacterial Mechanism Transmission electron microscopy ; Monoclinic crystal system ; Copper ; Fourier transform infrared spectroscopy ; X-ray photoelectron spectroscopy ; Copper oxide ; Dynamic light scattering ; Materials science ; Oxide ; Powder diffraction ; Scanning electron microscope ; Spectroscopy ; Crystallography ; Chemical engineering ; Analytical Chemistry (journal) ; Chemistry ; Nanotechnology ; Nanoparticle ; Crystal structure ; Organic chemistry ; Composite material ; Metallurgy Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection ; Quantum Dots Synthesis And Properties
Authors: M. Mahaveer Sree Jayan | Lifeng Wang
Source: Mechanics of Solids (article, 2024-06-01)
Field: Materials Science — Materials Chemistry

Hygrothermal-Magnetic Dynamics of Functionally Graded Porous Nanobeams on Viscoelastic Foundation The study focuses on the application of Haar wavelet discretization method (HWDM) and the differential quadrature method (DQM) to analyse the free vibration of a piezoelectric functionally graded porous (FGP) curved nanobeam embedded in a Kelvin-Voigt viscoelastic foundation and subjected to a hygrothermal magnetic environment. The nanobeam is composed of aluminium (Al) as the metal constituent and alumina (Al2O3) as the ceramic constituent, with material properties changing continuously along the thickness via a power-law distribution and described by an uneven porosity distribution. Base on Hamilton’s principle, grounded in quasi-3D higher-order shear deformation beam theory and nonlocal elasticity theory is employed to derive the governing equation for the FGP curved nanobeam. Pointwise convergence studies for HWDM and DQM have been conducted to exhibit the effectiveness of the methods. The study incorporates a Winkler-Pasternak-Visco elastic foundation model, assuming a Kelvin-Voigt-type viscoelastic foundation. Precision of the current model is effectively demonstrated through a comparative analysis of results obtained using both HWDM and DQM, showcasing outstanding accuracy. A comprehensive exploration of the power-law exponent, porosity volume fraction index, and thickness to material length scale parameter is undertaken to assess their impact on the natural frequencies. The investigation encompasses various boundary conditions, namely simply supported (S-S), clamped-clamped (C-C), clamped-free (C-F), and simply supported-free (S-F), elucidated with in-depth physical explanations. Additionally, mode shapes are graphically presented to qualitatively evaluate the dynamics of the structural component. Viscoelasticity ; Foundation (evidence) ; Materials science ; Porosity ; Porous medium ; Dynamics (music) ; Mechanics ; Structural engineering ; Composite material ; Classical mechanics ; Physics ; Engineering ; Acoustics Nonlocal and gradient elasticity in micro/nano structures ; Nanofluid Flow and Heat Transfer ; Thermoelastic and Magnetoelastic Phenomena
Authors: Aymane Najah | Ronny Jean-marie-desiree | Dimitri Boivin | Rafael Luan Sehn Canevesi | C. Noël | M.T. Izquierdo | Alain Celzard | Vanessa Fierro | Ludovic de Poucques | G. Henrion | Stéphane Cuynet
Source: International Journal of Hydrogen Energy (article, 2024-02-13)
Field: Materials Science — Materials Chemistry

Successful amino-grafting functionalization of MIL-53(Al) through impulse dielectric barrier discharge plasma for hydrogen storage Hydrogen storage ; Surface modification ; Dielectric barrier discharge ; Hydrogen ; Materials science ; Metal-organic framework ; X-ray photoelectron spectroscopy ; Adsorption ; Chemical engineering ; Chemical modification ; Inorganic chemistry ; Chemistry ; Dielectric ; Polymer chemistry ; Organic chemistry MXene and MAX Phase Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Graphene research and applications
Authors: Jie Zou | Yi Pan | Di Zhang | Jie Zhang | Weilong Chen | Hongyan Sun | Kai‐Chung Lau | Jingdong Luo
Source: New Journal of Chemistry (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

From byproducts to NLO-active dyes: catalyst-free transfer hydrogenation in the modular synthesis of merocyanines Direct transfer hydrogenation from a strong electron donor to highly polarizable hemicyanines was discovered in the synthesis of push–pull chromophores. The reaction mechanism and experimental results were elucidated using DFT calculations. Chemistry ; Modular design ; Catalysis ; Transfer hydrogenation ; Organic chemistry ; Combinatorial chemistry ; Ruthenium Synthesis of Indole Derivatives ; Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Reactions
Authors: Kang Li | Wei‐Min Qin | Wenxia Su | Jiamin Hu | Yue‐Peng Cai
Source: Nature Communications (article, 2024-03-30)
Field: Chemistry — Organic Chemistry

Chiral BINOL-phosphate assembled single hexagonal nanotube in aqueous solution for confined rearrangement acceleration Creating microenvironments that mimic an enzyme's active site is a critical aspect of supramolecular confined catalysis. In this study, we employ the commonly used chiral 1,1'-bi-2-naphthol (BINOL) phosphates as subcomponents to construct supramolecular hollow nanotube in an aqueous medium through non-covalent intermolecular recognition and arrangement. The hexagonal nanotubular structure is characterized by various techniques, including X-ray, NMR, ESI-MS, AFM, and TEM, and is confirmed to exist in a homogeneous aqueous solution stably. The nanotube's length in solution depends on the concentration of chiral BINOL-phosphate as a monomer. Additionally, the assembled nanotube can accelerate the rate of the 3-aza-Cope rearrangement reaction by up to 85-fold due to the interior confinement effect. Based on the detailed kinetic and thermodynamic analyses, we propose that the chain-like substrates are constrained and pre-organized into a reactive chair-like conformation, which stabilizes the transition state of the reaction in the confined nanospace of the nanotube. Notably, due to the restricted conformer with less degrees of freedom, the entropic barrier is significantly reduced compared to the enthalpic barrier, resulting in a more pronounced acceleration effect. Aqueous solution ; Nanotube ; Hexagonal crystal system ; Phosphate ; Acceleration ; Nanotechnology ; Carbon nanotube ; Chemistry ; Materials science ; Crystallography ; Combinatorial chemistry ; Physics ; Organic chemistry Supramolecular Chemistry and Complexes ; Porphyrin and Phthalocyanine Chemistry ; Supramolecular Self-Assembly in Materials
Authors: Shaemaa Hadi Abdulsada | Álvaro García‐Cruz | Chris Zaleski | Elena Piletska | Damla Ülker | Stanislav Piletsky | Sergey A. Piletsky
Source: Materials Advances (article, 2024-11-20)
Field: Materials Science — Materials Chemistry

Generic strategy for the synthesis of highly specific Au/MIP nanozymes and their application in homogeneous assays A novel strategy for creating peroxidase-mimicking nanozymes (Au/MIP) using gold-core nanoparticles is reported, enabling sensitive, specific colorimetric amphetamine detection in complex samples as a robust alternative to traditional assays. Homogeneous ; Computational biology ; Enzyme ; Nanotechnology ; Chemistry ; Combinatorial chemistry ; Biochemical engineering ; Biochemistry ; Biology ; Materials science ; Engineering ; Physics Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Gülsüm Özçelik | Ferda Civan Çavuşoğlu | Şahika Sena Bayazit | Şeyma Özkara-Aydınoğlu
Source: TURKISH JOURNAL OF CHEMISTRY (article, 2024-10-24)
Field: Chemistry — Inorganic Chemistry

Photocatalytic degradation of methylene blue using Cu2+-modified bimetallic titanium-based metal organic framework (MIL-125) photocatalyst with enhanced visible light activity Cu-modified TiO<sub>2</sub> nanoparticles derived from MIL-125 were prepared by solvothermal method for the photocatalytic degradation of methylene blue under visible light illumination. For boosting the photocatalytic performance as well as the physicochemical properties of bare sample, 2 wt % Cu<sup>2+</sup> ions were integrated into the nodes of the MIL-125 framework. The results showed that incorporation of 2 wt % Cu<sup>2+</sup> ions into the MOF framework had significant effects on the crystallographic structure and morphological and optical properties of photocatalytic samples, as well as catalytic activity for the methylene blue degradation reaction. The high activity profile of Cu-modified TiO<sub>2</sub> nanoparticles derived from MIL-125 might be attributed to the increased thermal stability, lower band gap energy, and smaller crystallite size of the sample. Activity tests were carried out at five varying MB initial concentrations and four different pH values. According to the findings, an increase in initial dye concentration resulted in a decrease in degradation efficiency. It was observed that increasing the pH value in the range of 3-11 initially led to higher degradation rates until pH 7, after which the degradation rate began to decline. Photocatalysis ; Methylene blue ; Chemistry ; Bimetallic strip ; Visible spectrum ; Metal-organic framework ; Titanium ; Photochemistry ; Degradation (telecommunications) ; Metal ; Organic dye ; Nuclear chemistry ; Catalysis ; Chemical engineering ; Organic chemistry ; Adsorption ; Optoelectronics ; Materials science Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: N. Merkhatuly | Ablaykhan Iskanderov | Saltanat Abeuova | Amantay Iskanderov | Saltanat Zhokizhanova
Source: Molecules (article, 2024-07-17)
Field: Chemistry — Physical and Theoretical Chemistry

Introduction of Electron Donor Groups into the Azulene Structure: The Appearance of Intense Absorption and Emission in the Visible Region In this work, through the Suzuki-Miyaura cross-coupling reaction with high yields, new π-conjugated azulene compounds containing diphenylaniline groups at positions 2 and 6 of azulene were synthesized. The obtained diphenylaniline-azulenes have intensely visible-light absorbing and emitting (in the wavelength range from 400 to 600 nm) properties. It has been shown that such unique optical properties, in particular fluorescent emission in the region of blue and green photoluminescence (λem at 495 and 525 nm), which were absent in the original azulene, are the result of the electron donor effect of diphenylaniline groups, which significantly changes the electronic structure of azulene and leads to the allowed HOMO → LUMO electron transition. Azulene ; Photochemistry ; Photoluminescence ; Conjugated system ; HOMO/LUMO ; Fluorescence ; Absorption (acoustics) ; Electron ; Chemistry ; Visible spectrum ; Wavelength ; Materials science ; Optoelectronics ; Molecule ; Optics ; Organic chemistry ; Physics Photochemistry and Electron Transfer Studies ; Synthesis and Properties of Aromatic Compounds ; Photochromic and Fluorescence Chemistry
Authors: Shannon Pecnard | Xinya Liu | Olivier Provot | Pascal Retailleau | Christine Tran | Abdallah Hamzé
Source: Organic Chemistry Frontiers (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Mo-catalyzed cyclization of <i>N</i>-vinylindoles and skatoles: synthesis of dihydroindolo[1,2-<i>c</i>]-quinazolines and dihydroindolo[3,2-<i>b</i>]-indoles, and evaluation of their anticancer activities Unveiling a Mo-catalyzed synthesis, unprecedented anticancer dihydroindolo[1,2- c ]-quinazolines and dihydroindolo[3,2- b ]-indoles were discovered from N -vinylazoles. Chemistry ; Catalysis ; Medicinal chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Catalytic C–H Functionalization Methods
Authors: Jakub S. Cyniak | Artur Kasprzak
Source: ACS Omega (review, 2024-12-06)
Field: Materials Science — Materials Chemistry

Mechanochemical Synthesis of Molecular Chemoreceptors The design of environmentally friendly methods for synthesizing molecular receptors is an expanding area within applied organic chemistry. This work systematically summarizes advances in the mechanochemical synthesis of molecular chemoreceptors. It discusses key achievements related to the synthesis of chemoreceptors containing azine, Schiff base, thiosemicarbazone, hydrazone, rhodamine 6G, imide, or amide moieties. Additionally, it highlights the application potential of mechanochemically synthesized molecular chemoreceptors in the recognition of ions and small molecules, along with a discussion of the mechanisms of detection processes. Chemoreceptor ; Chemistry ; Neuroscience ; Biology ; Biochemistry ; Receptor Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes
Authors: Muhammad Asif Iqbal | Asif Mahmood | Waheed Al‐Masry | Chan Ho Park | Sadaf Ul Hassan | Toheed Akhter
Source: Polymer Chemistry (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Versatile poly(<i>N</i>-vinylcaprolactam)-<i>grafted</i>-hydroxypropyl cellulose polymers with tailored thermo- and pH-responsive properties <i>via</i> sustainable organocatalyzed atom transfer radical polymerization This study explores the synthesis of dual pH- and thermo-responsive poly( N -vinylcaprolactam)- grafted -hydroxypropyl cellulose (PNVCL- g -HPC) polymers via visible-light-driven, metal-free organocatalyzed atom transfer radical polymerization (O-ATRP). Atom-transfer radical-polymerization ; Polymer chemistry ; Polymer ; Polymerization ; Cellulose ; Chemistry ; Radical polymerization ; Chemical engineering ; Organic chemistry Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties ; Biopolymer Synthesis and Applications
Authors: Dhanashri D Chavan | Vandana M Thorat | Amol Shete | Rohit R Bhosale | Sarika J Patil | Devkumar D Tiwari
Source: Cureus (review, 2024-09-27)
Field: Chemistry — Physical and Theoretical Chemistry

Current Perspectives on Development and Applications of Cocrystals in the Pharmaceutical and Medical Domain In recent years, the design of pharmaceutical cocrystals has garnered significant attention. The process of cocrystallization offers a remarkable opportunity to develop drug products with enhanced properties such as improved stability, solubility, hygroscopicity, dissolution rate, and bioavailability. This detailed review delves into this evolving area, thereby exploring its relevance in pharmaceutical formulation by defining cocrystals and their practical applications and also by discussing methods for their preparation as well as characterization. It also contrasts traditional and innovative techniques for cocrystal formation. Historically, cocrystals have been synthesized using methods like solvent evaporation, grinding, and slurry techniques; however, each has its own set of limitations under specific conditions. The latest trends in cocrystal formation lean toward more advanced approaches such as spray-drying, hot melt extrusion, and supercritical fluid technology, as well as the cutting-edge technique of laser irradiation. The aim behind developing new methods is not just to address the limitations of traditional cocrystallization techniques but also to streamline the process by introducing simpler steps and enabling a continuous production workflow for cocrystal products. In general, this full-length review article offers a report on various techniques available for the creation of pharmaceutical cocrystals, along with the methods for their evaluation. Moreover, it includes reporting developments and diverse applications of cocrystals along with the commercially available cocrystals in the pharmaceutical as well as medical domains. Medicine ; Engineering ethics Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Biochemical effects in animals
Authors: Shamsiya Shams | B. Bindhu
Source: ES Energy & Environments (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Recent Advancements in Hybrid Two Dimensional Materials for Energy Applications This article detail about two-dimensional boron nitride as multifunctional material for enhancing conversion and energy storing technologies that makes it an outstanding material in that area, and this will lead to more efficiency, durability, and environmentally friendly energy solutions in the future. Environmentally friendly ; Boron nitride ; Durability ; Energy transformation ; Efficient energy use ; Nanotechnology ; Materials science ; Energy (signal processing) ; Biochemical engineering ; Process engineering ; Computer science ; Engineering ; Physics ; Composite material ; Electrical engineering Graphene research and applications ; MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication
Authors: Valiyakath Abdul Rinshad | M.L. Aggarwal | Jack K. Clegg | Partha Sarathi Mukherjee
Source: JACS Au (article, 2024-08-15)
Field: Chemistry — Organic Chemistry

Harnessing a Pd<sub>4</sub> Water-Soluble Molecular Capsule as a Size-Selective Catalyst for Targeted Oxidation of Alkyl Aromatics Molecular hosts with functional cavities can emulate enzymatic behavior through selective encapsulation of substrates, resulting in high chemo-, regio-, and stereoselective product formation. It is still challenging to synthesize enzyme-mimicking hosts that exhibit a narrow substrate scope that relies upon the recognition of substrates based on the molecular size. Herein, we introduce a Pd<sub>4</sub> self-assembled water-soluble molecular capsule [<b>M</b> <sub>4</sub> <b>L</b> <sub>2</sub>] (<b>MC</b>) that was formed through the self-assembly of a ligand <b>L</b> (4',4‴'-(1,4-phenylene)bis(1',4'-dihydro-[4,2':6',4″-terpyridine]-3',5'-dicarbonitrile)) with the acceptor <i>cis</i>-[(en)Pd(NO<sub>3</sub>)<sub>2</sub>] [en = ethane-1,2-diamine] (<b>M</b>). The molecular capsule <b>MC</b> showed size-selective recognition towards xylene isomers. The redox property of <b>MC</b> was explored for efficient and selective oxidation of one of the alkyl groups of <i>m</i>-xylene and <i>p</i>-xylene to their corresponding toluic acids using molecular O<sub>2</sub> as an oxidant upon photoirradiation. Employing host-guest chemistry, we demonstrate the homogeneous catalysis of alkyl aromatics to the corresponding monocarboxylic acids in water under mild conditions. Despite homogeneous catalysis, the products were separated from the reaction mixtures by simple filtration/extraction, and the catalyst was reused. The larger analogues of the alkyl aromatics failed to bind within the <b>MC</b>'s hydrophobic cavity, resulting in a lower/negligible reaction outcome. The present study represents a facile approach for selective photo-oxidation of xylene isomers to their corresponding toluic acids in an aqueous medium under mild conditions. Alkyl ; Catalysis ; Chemistry ; Capsule ; Organic chemistry ; Combinatorial chemistry ; Biology Chemical Synthesis and Reactions ; Oxidative Organic Chemistry Reactions ; Supramolecular Chemistry and Complexes
Authors: И. В. Вакулин | R. A. Zilberg | Ilnar I. Galimov | M. A. Sycheva
Source: Chirality (article, 2024-01-15)
Field: Chemistry — Electrochemistry

Homochiral zeolites as chiral modifier for voltammetry sensors with high enantioselectivity Abstract Composite enantioselective voltammetry sensors provide a well‐known solution for the analysis and discrimination of enantiomerical drugs by voltammetry. The design of such sensor presumes the use of chiral substances to impart chirality to the electrode surface. We present the results of applying a theoretical approach based on simulating the adsorption of analyte enantiomers for preparing high enantioselectivity of pioneering enantioselective sensors using homochiral zeolites as chiral modifiers. We investigated the ability of some homochiral zeolites like CZP, ITV, OSO, STW, MFI, and SOF to act as solid chiral modifiers. Using tryptophan and tyrosine as model objects, we found that the maximum difference between the adsorption energies (ΔE ads ) of enantiomers on zeolites occurs if enantiomers are placed into the pores of zeolites. The SOF zeolite demonstrates the best enantioselectivity to both amino acids. Moreover, we compared the theoretical results with the experimental enantioselectivity value for tryptophan on a sensor designed as a paste electrode with MFI as the chiral modifier. We found that the calculated value ΔE ads (R‐S) = −11.0 kJ/mol for MFI, though it is not the best value in the zeolite set considered, it is still enough for the sensor with MFI as the chiral modifier to demonstrate a higher than usual enantioselectivity ( i p1 / i p2 = 1.58) in an experiment with R‐ and S‐ tryptophan as the analyte. Chemistry ; Enantioselective synthesis ; Enantiomer ; Cyclic voltammetry ; Adsorption ; Analyte ; Voltammetry ; Chirality (physics) ; Zeolite ; Tryptophan ; Electrode ; Combinatorial chemistry ; Organic chemistry ; Physical chemistry ; Catalysis ; Amino acid ; Electrochemistry Electrochemical Analysis and Applications ; Analytical Chemistry and Chromatography ; Electrochemical sensors and biosensors
Authors: Dongxiao Yue | Hajime Hirao
Source: Frontiers in Chemistry (article, 2024-09-05)
Field: Chemistry — Inorganic Chemistry

Enhancing the high-spin reactivity in C–H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8 Previous theoretical studies have revealed that high-spin states possess flatter potential energy surfaces than low-spin states in reactions involving iron(IV)-oxo species of cytochrome P450 enzymes (P450s), nonheme enzymes, or biomimetic complexes. Therefore, actively utilizing high-spin states to enhance challenging chemical transformations, such as C-H bond activation, represents an intriguing research avenue. However, the inherent instability of high-spin states relative to low-spin states in pre-reaction complexes often hinders their accessibility around the transition state, especially in heme systems with strong ligand fields. Counterintuitively, our investigation of the metabolic hydroxylation of paclitaxel by human CYP2C8 using a hybrid quantum mechanics and molecular mechanics (QM/MM) approach showed that the high-spin sextet state exhibits unusually high stability, when the reaction follows a secondary reaction pathway leading to 6β-hydroxypaclitaxel. We thoroughly analyzed the factors contributing to the enhanced stabilization of the high-spin state, and the knowledge obtained could be instrumental in designing competent biomimetic catalysts and biocatalysts for C-H bond activation. Hydroxylation ; Paclitaxel ; Reactivity (psychology) ; Chemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Medicine ; Enzyme ; Internal medicine ; Cancer Metal-Catalyzed Oxygenation Mechanisms ; Lanthanide and Transition Metal Complexes ; Cancer, Hypoxia, and Metabolism