jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Moulika Desu | Shubham Sharma | Kuang-Hao Cheng | Yuhan Wang | Shuichi Nagamatsu | Jyh‐Chien Chen | Shyam S. Pandey
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Controlling the Molecular Orientation of a Novel Diketopyrrolopyrrole-Based Organic Conjugated Polymer for Enhancing the Performance of Organic Field-Effect Transistors Materials science ; Organic semiconductor ; Substrate (aquarium) ; Thin film ; Thin-film transistor ; Organic field-effect transistor ; Optoelectronics ; Crystallinity ; Field-effect transistor ; Electron mobility ; Charge carrier ; Chemical engineering ; Transistor ; Nanotechnology ; Composite material ; Voltage ; Electrical engineering Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Analytical Chemistry and Sensors
Authors: A.A. Bowers | S.E. Allen | N.V. Dokholyan
Source: Carolina Digital Repository (University of North Carolina at Chapel Hill) (article, 2022-04-26)
Field: Chemistry — Organic Chemistry

Dynamic Docking of Conformationally Constrained Macrocycles: Methods and Applications Many natural products consist of large and flexible macrocycles that engage their targets via multiple contact points. This combination of contained flexibility and large contact area often allows natural products to bind at target surfaces rather than deep pockets, making them attractive scaffolds for inhibiting protein-protein interactions and other challenging therapeutic targets. The increasing ability to manipulate such compounds either biosynthetically or via semisynthetic modification means that these compounds can now be considered as starting points for medchem campaigns rather than solely as ends. Modern medchem benefits substantially from rational improvements made on the basis of molecular docking. As such, docking methods have been enhanced in recent years to deal with the complicated binding modalities and flexible scaffolds of macrocyclic natural products and natural product-like structures. Here, we comprehensively review methods for treating and docking these large macrocyclic scaffolds and discuss some of the resulting advances in medicinal chemistry. Docking (animal) ; Chemistry ; Stereochemistry ; Computer science ; Combinatorial chemistry ; Biological system ; Biology Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Molecular spectroscopy and chirality
Authors: C. Bariashir | Wei‐Liang Sun
Source: Программа и тезисы докладов VI Школы-конференции молодых учёных «Неорганические соединения и функциональные материалы» ICFM-2022 (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Synthesis, characterization and catalytic behavior toward ethylene 2-(1-(2,4-dibenzhydryl-6-fluorophenylimino)ethyl)-6-(1-alkylphenyl-imino)ethyl)pyridylferrous and cobaltous chlorides . . . Ethylene ; Catalysis ; Chemistry ; Characterization (materials science) ; Nuclear chemistry ; Organic chemistry ; Medicinal chemistry ; Materials science ; Nanotechnology Synthesis and Reactions of Organic Compounds
Authors: K. V. Grzhegorzhevskii | M. Haouas | A. S. Vashurin | C. Falaise | A. D. Denikaev | E. Cadot
Source: Программа и тезисы докладов VI Школы-конференции молодых учёных «Неорганические соединения и функциональные материалы» ICFM-2022 (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Dynamic supramolecular structures based on Keplerate {Mo132} and 5,10,15,20-tetrakis(4-methylpyridyl)porphyrin . . . Porphyrin ; Supramolecular chemistry ; Chemistry ; Polymer chemistry ; Materials science ; Crystallography ; Crystal structure ; Photochemistry Polyoxometalates: Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Irina Kuznetcova | Ostojić Marija | Gligorijević Nevenka | Aranđelović Sandra | Arion Vladimir B
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2022-12-06)
Field: Chemistry — Organic Chemistry

Enriching Chemical Space of Bioactive Scaffolds by New Ring Systems: Benzazocines and Their Metal Complexes as Potential Anticancer Drugs The search for new scaffolds of medicinal significance combined with molecular shape enhances their innovative potential and continues to attract the attention of researchers. Herein, we report the synthesis, spectroscopic characterization (<sup>1</sup>H and <sup>13</sup>C NMR, UV-vis, IR), ESI-mass spectrometry, and single-crystal X-ray diffraction analysis of a new ring system of medicinal significance, 5,6,7,9-tetrahydro-8<em>H</em>-indolo[3,2-<em>e</em>]benzazocin-8-one, and a series of derived potential ligands (<strong>HL</strong><sup><strong>1</strong></sup><strong>-HL</strong><sup><strong>5</strong></sup>), as well as ruthenium(II), osmium(II), and copper(II) complexes (<strong>1a</strong>, <strong>1b</strong>, and <strong>2-5</strong>). The stability of compounds in 1% DMSO aqueous solutions has been confirmed by <sup>1</sup>H NMR and UV-vis spectroscopy measurements. The antiproliferative activity of <strong>HL</strong><sup><strong>1</strong></sup><strong>-HL</strong><sup><strong>5</strong></sup> and <strong>1a</strong>, <strong>1b</strong>, and <strong>2-5</strong> was evaluated by in vitro cytotoxicity tests against four cancer cell lines (LS-174, HCT116, MDA-MB-361, and A549) and one non-cancer cell line (MRC-5). The lead compounds <strong>HL</strong><sup><strong>5</strong></sup> and its copper(II) complex <strong>5</strong> were 15× and 17×, respectively, more cytotoxic than cisplatin against human colon cancer cell line HCT116. Annexin V-FITC apoptosis assay showed dominant apoptosis inducing potential of both compounds after prolonged treatment (48 h) in HCT116 cells. <strong>HL</strong><sup><strong>5</strong></sup> and <strong>5</strong> were found to induce a concentration- and time-dependent arrest of cell cycle in colon cancer cell lines. Antiproliferative activity of <strong>5</strong> in 3D multicellular tumor spheroid model of cancer cells (HCT116, LS-174) superior to that of cisplatin was found. Moreover, <strong>HL</strong><sup><strong>5</strong></sup> and <strong>5</strong> showed notable inhibition potency against glycogen synthase kinases (GSK-3α and GSK-3β), tyrosine-protein kinase (Src), lymphocyte-specific protein-tyrosine kinase (Lck), and cyclin-dependent kinases (Cdk2 and Cdk5) (IC<sub>50</sub> = 1.4-6.1 μM), suggesting their multitargeted mode of action as potential anticancer drugs. Chemical space ; Ring (chemistry) ; Combinatorial chemistry ; Space (punctuation) ; Chemistry ; Nanotechnology ; Metal ; Materials science ; Computer science ; Drug discovery ; Biochemistry ; Organic chemistry Synthesis of Tetrazole Derivatives ; Chemical Synthesis and Analysis ; Synthesis and Biological Evaluation
Authors: Yun Xiong | Shicheng Dong | Shenglai Yao | Christian Lorent | Konstantin B. Krause | Vijaykumer Gonela | Jun Zhu | Christian Limberg | Matthias Drieß
Source: Research Square (preprint, 2022-10-27)
Field: Chemistry — Organic Chemistry

Non-aromatic 1,3-Disilapyrroles: a class of stable organosilicon-based triplet diradicals Organosilicon ; Class (philosophy) ; Chemistry ; Photochemistry ; Polymer chemistry ; Computer science ; Artificial intelligence Synthesis and Properties of Aromatic Compounds ; Porphyrin and Phthalocyanine Chemistry ; Synthesis and characterization of novel inorganic/organometallic compounds
Authors: Benjamin Rioux | Jeanne Combes | Jack M. Woolley | Natércia d. N. Rodrigues | Matthieu M. Mention | Vasilios G. Stavros | Florent Allais
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2022-07-05)
Field: Chemistry — Organic Chemistry

From Biomass-Derived p-Hydroxycinnamic Acids to Novel Sustainable and Non-Toxic Phenolics-Based UV-Filters: A Multidisciplinary Journey Although organic UV-filters are extensively used in cosmetics to protect consumers from the deleterious effects of solar UV radiation-exposure, they suffer from some major drawbacks such as their fossil origin and their toxicity to both humans and the environment. Thus, finding sustainable and non-toxic UV-filters is becoming a topic of great interest for the cosmetic industry. A few years ago, sinapoyl malate was shown to be a powerful naturally occurring UV-filter. Building on these findings, we decided to design and optimize an entire value chain that goes from biomass to innovative biobased and non-toxic lignin-derived UV-filters. This multidisciplinary approach relies on: 1) The production of phenolic synthons using either metabolite extraction from biomass or their bioproduction through synthetic biology/fermentation/in stream product recovery; 2) their functionalization using green chemistry to access sinapoyl malate and analogues; 3) the study of their UV-filtering activity, their photostability, their biological properties; and 4) their photodynamics. This mini-review aims at demonstrating that combining biotechnology, green chemistry, downstream process and photochemistry is a powerful approach to transform biomass and, in particular lignins, into high value-added innovative UV-filters Multidisciplinary approach ; Biomass (ecology) ; Hydroxycinnamic acid ; Chemistry ; Environmental chemistry ; Organic chemistry ; Biology ; Sociology ; Ecology ; Antioxidant ; Social science Radical Photochemical Reactions ; Chemistry and Chemical Engineering
Authors: Márton Nagyházi | Balázs Almási | Ádám Lukács | Attila Bényei | Tibor Nagy | Sándor Kéki | Róbert Tuba
Source: ChemRxiv (preprint, 2022-01-12)
Field: Chemistry — Organic Chemistry

Synthesis and Characterization of Novel PEPPSI type Pd–BICAAC Complexes A series of bicyclic alkylamino carbenes (BICAAC) (where N-aryl = dipp, mes, 2,6-dimethyl-4-(dimethylamino)phenyl, 5a-d) and their novel air- and moisture-resistant pyridine (pyridine, 4 dimethylaminopyridine) containing palladium PEPPSI-type Pd(II) complexes (6a-e) were synthetized and characterized. The new palladium complexes have shown high activity in Mizoroki–Heck coupling reaction even at as low as 100 ppm loading (TON up to 10000). Kinetic studies revealed that reactions carried out in the presence of elemental mercury resulted in decrease in activity. It indicates that the coupling reaction may have both molecular and Pd(0)-mediated catalytic paths. Palladium ; Pyridine ; Aryl ; Chemistry ; Catalysis ; Medicinal chemistry ; Heck reaction ; Coupling reaction ; Polymer chemistry ; Organic chemistry Catalytic Cross-Coupling Reactions ; Synthetic Organic Chemistry Methods ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Authors: Lucia Hughes | Ahin Roy | Clive Downing | Michelle P. Browne | Ainur Zhussupbekova | Valeria Nicolosi
Source: Microscopy and Microanalysis (article, 2022-07-22)
Field: Materials Science — Materials Chemistry

The Advanced Characterization and Structure-Property Correlation of BaMnO3 for the Oxygen Reduction Reaction Using Electron Microscopy An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the ‘Save PDF’ action button. Characterization (materials science) ; Oxygen reduction reaction ; Electron microscope ; Property (philosophy) ; Materials science ; Reduction (mathematics) ; Oxygen ; Microscopy ; Chemistry ; Nanotechnology ; Physical chemistry ; Physics ; Mathematics ; Optics ; Geometry ; Organic chemistry ; Philosophy Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Gas Sensing Nanomaterials and Sensors
Authors: A Sandhyarani
Source: IARJSET (article, 2022-02-25)
Field: Materials Science — Materials Chemistry

An overview of morphological studies of various dopants on Strontium titanate SiO2 Strontium titanate ; Strontium ; Dopant ; Materials science ; Nanotechnology ; Chemistry ; Doping ; Optoelectronics ; Thin film ; Organic chemistry Ferroelectric and Piezoelectric Materials
Authors: Ж Карипбаев | Д. А. Мусаханов | В.М. Лисицын | М. Г. Голковский | Л. А. Лисицына | Г.К. Алпысова | А. Т. Тулегенова | А Акылбеков | Alma Dauletbekova | К Балабеков | А Козловский | А Усеинов
Source: BULLETIN of the L N Gumilyov Eurasian National University Physics Astronomy Series (article, 2022-07-05)
Field: Materials Science — Materials Chemistry

Синтез, исследование структуры ИАГ и ИАГГ люминофоров в поле радиации В настоящей работе предпринята попытка синтеза люминофора с использованием мощных потоков жесткой радиации. Проведены исследования поверхности, элементного состава, структуры и люминесцентные характеристики полученной YAG:Ce керамики. Керамика имеет гетерогенную структуру. Основной фазой полученной керамики является ИАГ, которая составляет от 72 до 91 % от всего объема образцов. Остальной объем образцов составляют фазы Al 2 O 3 и CeO 2 . Синтезированная керамика имеет характерные для ИАГ:Се, ИАГГ:Се люминофоров свойства. Состояние поверхности и элементный состав поверхности образца синтезированной керамики были изучены с использованием сканирующего электронного микроскопа. Рентгеноструктурный анализсинтезированных образцов керамики проводили на дифрактометре. Количественная фазовая зависимость определялась в программе TOPAS-4.2. Приведены результаты измерения спектров люминесценции, измеренных при возбуждении поверхности расколаобразцов. Computer science Luminescence Properties of Advanced Materials ; Catalytic Processes in Materials Science ; Electron and X-Ray Spectroscopy Techniques
Authors: Zhuowei Li | Takahiro Tsuneyuki | Samrat Ghosh | Takumi Nakazato | Masahiro Odawara | Wakana Matsuda | Masaki Nobuoka | Bin Chen | Rajendra Paitandi | Yusuke Tsutsui | Takayuki Tanaka | Masayuki Suda | Yoshihiro Miyake | Hiroshi Shinokubo | Shu Seki
Source: Research Square (preprint, 2022-12-14)
Field: Materials Science — Materials Chemistry

Rolling the 2D Sheets of Conjugated Covalent Organic Framework: Transforming into 1D Electronically Conductive Nanotubes Abstract Mimicking the interconvertible carbon allotropes of 2-dimensional (2D) graphene and 1-dimensional (1D) carbon nanotubes, herein we report the in-situ transformation of 2D conjugated covalent organic frameworks (COFs) sheet into 1D nanotubular structures via self-assembly the sheets at solvent interfaces. The facile “roll-the sheets” self-assembly resulted in coaxial nanotubes with uniform cross-sectional diameter, which was realized for aza-pyrene based COF instead of pyrene COF, although both possess very similar chemical structure. Upon replacing the carbon atoms at 2,7-positions of pyrene with nitrogen, contrasting optical and electronic properties was realized reflecting the rolled structure of the conjugated 2D sheets. The nanotubes exhibited semiconducting nature with stable conducting pathways at ambient conditions. The aza centers act as the point for charge carrier doping as evident from the photoconductivity and electrical conductivity results. Conjugated system ; Covalent bond ; Electrical conductor ; Nanotechnology ; Materials science ; Polymer ; Chemistry ; Composite material ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Tao Li | Pengfei Cao | Hu Litao | Yong Xia | Yi Chen | Yuejun Liu | SUN Ao-kui
Source: Journal of Inorganic Materials (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

NH<sub>4</sub><sup>+</sup> Assisted Interlayer-expansion of MoS<sub>2</sub>: Preparation and Its Zinc Storage Performance (1. , 412007; 2. , 410083) Materials science ; Zinc ; Radiochemistry ; Nuclear chemistry ; Nanotechnology ; Analytical Chemistry (journal) ; Metallurgy ; Environmental chemistry Copper-based nanomaterials and applications ; Electrocatalysts for Energy Conversion ; Ammonia Synthesis and Nitrogen Reduction
Authors: Liu, Ren | Alessio Caciagli | Yu, Jiaming | Tang, Xiaoying | Rini Ghosh | Erika Eiser
Source: arXiv (Cornell University) (preprint, 2022-11-30)
Field: Chemistry — Organic Chemistry

Dynamic Light Scattering Based Microrheology of End-Functionalised Triblock Copolymer Solutions. 'Soft' patchy surfactant micelles have become an additional building tool in self-assembling systems. The triblock copolymer, Pluronic F108, forms spherical micelles in aqueous solutions upon heating leading to a simple phase diagram with a micellar crystalline solid at higher temperatures and concentrations. Here we report the strong influence of end-functionalising the chain ends either with an azide or azide-DNA complex on the systems' phase behaviour. We find that the azide(N3)- functionalisation renders the chain ends weakly hydrophobic at lower temperatures, causing them to self-assemble into flower-micelles. This hydrophobicity increases with increasing temperature and poses a competing self-assembling mechanism to the solvent induces hydrophobic interactions between the middle-blocks of F108 at higher temperatures and leads to a macroscopic phase separation that is absent in the pure F108 system. However, when we attached short, hydrophilic single-stranded (ss)DNA to the azide groups via click chemistry the chain ends became 'sticky' due to DNA hybridisation below the melting temperature of the complementary ssDNA ends while reverting to hydrophilic behaviour above. We characterise their structural and rheological properties via Dynamic Light Scattering (DLS) and DLS-based passive microrheology with an improved time-frequency domain inversion step. We present the structural behaviour of dilute and semi-dilute solutions of the original F108 system and compare the results with solutions containing either the F108- azide (F108-N3) or partially DNA-functionalised F108-azide chains. Our DLS and microrheology studies inform us on how the attachment of azide groups on F108 changes the mechanical and structural properties of micellar fluids pioneering further characterisation and design of these hybrid systems. Dynamic light scattering ; Microrheology ; Micelle ; Azide ; Aqueous solution ; Copolymer ; Chemical engineering ; Materials science ; Chemistry ; Polymer chemistry ; Rheology ; Nanotechnology ; Polymer ; Organic chemistry ; Nanoparticle Surfactants and Colloidal Systems ; Advanced Polymer Synthesis and Characterization ; Dendrimers and Hyperbranched Polymers
Authors: Suhandoko D. Isro | Agoes Soehianie | Alexander A. Iskandar
Source: Journal of Mathematical and Fundamental Sciences (article, 2022-02-28)
Field: Materials Science — Materials Chemistry

Dielectric Meta-lattices with Tunable Reflectivity We report a study on the reflective performance of a dielectric meta-lattice formed by a one-dimensional periodic arrangement of silicon nanotubes. It was found that switching from transparent state to reflective state can be done by simply varying one optical parameter of the meta-lattice. The meta-lattice was shown to be capable of providing near-zero and near-unity reflectance at any desired wavelength, even in oblique incidence cases. The results are thus very promising for the development of future optical devices. Dielectric ; Materials science ; Reflectivity ; Lattice (music) ; Wavelength ; Silicon ; Optics ; Optoelectronics ; Condensed matter physics ; Physics ; Acoustics Silicon Nanostructures and Photoluminescence ; Photonic Crystals and Applications ; Photonic and Optical Devices
Authors: R. Santhosh Kumar | Rashmi Rashmi | H. S. Lalithamba
Source: Journal of Mines Metals and Fuels (article, 2022-12-08)
Field: Materials Science — Materials Chemistry

Study of Electrical and Magnetic Properties of Zn-Co-Ferrite Nanocomposites The ferromagnetic material exhibits better magnetic properties as compared to other magnetic materials. Cobalt and ferrites have superior soft magnetic properties such as high permeability and magnetic susceptibility. A nanocomposite is prepared using Zinc, Cobalt and Ferrite by combustion synthesis method and the composition is Fe0.5Co0.25Zn0.25. The morphological properties are studied using FESEM images and XRD. The electrical and magnetic properties are studied from 10 Hz to 8 MHz frequency range using LCR meter at ambient temperature. The results show that with increase in frequency, the resistivity as well as permeability decreases. The values of electrical resistivity and dielectric constant suggest the suitability of the nanocomposites in power electronics devices. Materials science ; Nanocomposite ; Ferrite (magnet) ; Electrical resistivity and conductivity ; Dielectric ; Permeability (electromagnetism) ; Ferromagnetism ; Cobalt ; Composite material ; Nuclear magnetic resonance ; Metallurgy ; Condensed matter physics ; Optoelectronics ; Electrical engineering ; Membrane ; Chemistry Magnetic Properties and Synthesis of Ferrites ; Electromagnetic wave absorption materials ; Advancements in Battery Materials
Authors: Laura A. Vӧlker | Jordan Meyet | Zachariah J. Berkson | Lukas Rochlitz | Jeroen van Bokhoven | Christophe Copéret
Source: ChemRxiv (preprint, 2022-02-04)
Field: Chemistry — Spectroscopy

Revisiting Edge-Sites of 𝜸-Al2O3 Using Needle- Shaped Nanocrystals and Recoupling-Time Encoded {27Al}-1H D-HMQC NMR Spectroscopy Despite being widely used in numerous catalytic applications, our understanding of reactive surface sites of high surface-area 𝛾-Al2O3 remains limited to date. Recent contributions have pointed towards the potential role of highly reactive edge-sites contained in the high-field signal of the 1H-NMR spectrum of 𝛾 -Al2O3 materials. This work combines the development of needle-shaped 𝛾-Al2O3 nanocrystals having a high relative fraction of edge sites with the use of state of art solid-state NMR – 1H-1H Single-Quantum (SQ) Double-Quantum (DQ) and Arbitrary- Indirect-Dwell (AID) dipolar Heteronuclear Multiple Quantum Coherence (D-HMQC) – to significantly deepen our understanding of this specific signal. We identify two distinct hydroxyl sites which possess altered isotropic chemical shifts, different positions within the dipole-dipole network and distinct proximities to different aluminum surface sites. Moreover, the use of recoupling-time encoded D-HMQC data allows us to partially revise previous assignments of D- HMQC data of 𝛾-Al2O3 materials. While previous work has ascribed the high-field signal to be correlated to a single four-coordinate Al-site with substantial quadrupolar broadening we can identify the presence of two four-coordinate Al-sites with similar isotropic chemical shifts but different quadrupolar coupling constants. Recoupling-time-encoded data are thus able differentiate sites that would otherwise only be achievable with access to multiple fields or usage of highly advanced NMR techniques. Heteronuclear molecule ; Chemical shift ; Solid-state nuclear magnetic resonance ; Isotropy ; Chemistry ; Dipole ; Nanocrystal ; Nuclear magnetic resonance spectroscopy ; Nuclear magnetic resonance ; Spectroscopy ; Magnetic dipole–dipole interaction ; J-coupling ; Chemical physics ; Molecular physics ; Materials science ; Physics ; Nanotechnology ; Physical chemistry ; Optics ; Quantum mechanics Advanced NMR Techniques and Applications ; Magnetic properties of thin films ; Quantum and electron transport phenomena
Authors: Eliott Le Du | Julien Borrel | Jérôme Waser
Source: ChemRxiv (preprint, 2022-08-03)
Field: Chemistry — Organic Chemistry

Copper-Catalyzed Alkynylation of Hydrazides: An Easy Access to Functionalized Azadipeptides We report a copper-catalyzed alkynylation of azadipeptides using ethynylbenziodoxolone (EBX) reagents. Non-symmetrical ynehydrazides could be obtained in 25-97% yield using azaglycine derivatives as nucleophiles. The transfor-mation is compatible with most functional groups naturally occurring on amino acid side-chains and allows the transfer of silyl-, alkyl- and aryl-substituted alkynes. The obtained α-alkynyl azaglycine products could be further functionalized by nucleophilic attack or cycloaddition on the triple bond. Nucleophile ; Chemistry ; Alkynylation ; Yield (engineering) ; Aryl ; Reagent ; Cycloaddition ; Catalysis ; Alkyl ; Triple bond ; Combinatorial chemistry ; Copper ; Medicinal chemistry ; Organic chemistry ; Double bond ; Materials science Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Catalytic Alkyne Reactions