jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ainhoa Oliden‐Sánchez | Natalia Casado | Edurne Avellanal‐Zaballa | Rebeca Sola‐Llano | Leire Gartzia‐Rivero | Jorge Bañuelos
Source: EKAIA Euskal Herriko Unibertsitateko Zientzi eta Teknologi Aldizkaria (article, 2023-07-27)
Field: Materials Science — Materials Chemistry

Argi polarizatu zirkularra igortzen duten molekula kiral adimendunak Modu zirkularrean polarizatuta dagoen argia xurgatzeko eta batez ere igortzeko gai diren molekula zein material kiralen garapena egungo gaia da kimikan eta materialen zientzietan. Izan ere, biomolekula ugari kiralak dira eta haien portaera nabarmen aldatzen da molekularen konfigurazioaren arabera. Hori dela eta, argi polarizatua enantiomeroak bereizteko gai da, eta aldiz argi ez-polarizatuak ez du ahalmen hori. Kimika organikoaren inguruan egindako aurrerapenek kromoforo enantiomeriko puruak lortzea ahalbidetzen dute, bai eta haien oinarrizko egitura molekularraren birmoldaketa ere, dituzten ezaugarri fotonikoak hobetzeko. Segur aski, BINOLa eta helizenoa dira dikroismo zirkularra eta zirkularki polarizatutako luminiszentzia duten molekula kiral organiko ezagunenak. Hala ere, hainbat erronka gainditu behar dira haien portaera optikoa hobetzeko. Adibidez, interesgarria izango litzateke lan egiteko zona espektrala ultramoretik ikusgaiko alde gorrira eramatea eta molekula horien ahalmen fluoreszentea handitzea luminiszentzia polarizatuaren distira suspertzeko. Helburu horiek lortzeko, aproposak izan daitezke BODIPY izeneko koloratzaileak, duten kimika eta egitura aldakorrari esker aldaketak egin daitezkeelako egitura molekularrean eskaera kiroptikoen arabera. Hain zuzen ere, lan honetan BODIPY kromoforoan oinarrituta garatutako bi estrategia aurkezten dira kiraltasun moldagarria lortzeko; helikoBODIPYak eta BINOL-O- BODIPYak. Hurrengo lerroetan eztabaidatu egiten dira diseinu molekularraren motibazioa eta sistema optikoki aktibo gisa jarduteko dituen gaitasunak. Political science Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Porphyrin and Phthalocyanine Chemistry
Authors: O.P. Artykulnyi | Katarína Šipošová | Manfred Kriechbaum | Andrej Musatov | László Almásy | V. I. Petrenko
Source: Molecules (article, 2023-02-14)
Field: Chemistry — Organic Chemistry

Micelle Formation in Aqueous Solutions of the Cholesterol-Based Detergent Chobimalt Studied by Small-Angle Scattering The structure and interaction parameters of the water-soluble cholesterol-based surfactant, Chobimalt, are investigated by small-angle neutron and X-ray scattering techniques. The obtained data are analyzed by a model-independent approach applying the inverse Fourier transformation procedure as well as considering a model fitting procedure, using a core-shell form factor and hard-sphere structure factor. The analysis reveals the formation of the polydisperse spherical or moderately elongated ellipsoidal shapes of the Chobimalt micelles with the hard sphere interaction in the studied concentration range 0.17-6.88 mM. The aggregation numbers are estimated from the micelle geometry observed by small-angle scattering and are found to be in the range of 200-300. The low pH of the solution does not have a noticeable effect on the structure of the Chobimalt micelles. The critical micelle concentrations of the synthetic surfactant Chobimalt in water and in H<sub>2</sub>O-HCl solutions were obtained according to fluorescence measurements as ~3 μM and ~2.5 μM, respectively. In-depth knowledge of the basic structural properties of the detergent micelles is necessary for further applications in bioscience and biotechnology. Micelle ; Aqueous solution ; Chemistry ; Cholesterol ; Scattering ; Chemical engineering ; Materials science ; Organic chemistry ; Biochemistry ; Optics ; Physics Surfactants and Colloidal Systems ; Analytical Chemistry and Chromatography ; Protein Interaction Studies and Fluorescence Analysis
Authors: Eleni F. Iliopoulou | Eleni Pachatouridou | Angelos A. Lappas
Source: Preprints.org (preprint, 2023-12-01)
Field: Materials Science — Materials Chemistry

Novel Nanostructured Pd/Co‐Alumina Materials for the Catalytic Oxidation of Atmospheric Pollutants Cobalt-doped alumina catalysts were prepared by different methods, applying either the conventional wet impregnation (WI) and/or the advanced spray impregnation (SI), and evaluated as novel oxidation catalysts for CO and MeOH oxidation. The spray impregnation technique aims towards the synthesis of core-shell catalytic nanostructures to secure chemical/thermal stability of the active sites on the catalyst carrier. The catalysts were further promoted with low Pd content (0.5 wt.%) applying either incipient wetness impregnation (DI) or spray impregnation. The results revealed the superior performance of spray impregnated catalysts (Co/γ-Al2O3-SI) for both reactions. The deposition of Co oxide on the outer surface of the alumina particle (SEM images) and the availability of the active Co phase, resulted in the enhancement of Co/γ-Al2O3 catalysts oxidation activity. Pd incorporation increased catalysts reducibility (TPR-H2) and improved the catalysts performance for both reactions. However, Pd incorporation method affected the catalytic performance; as with the SI method the active phase of Co3O4 was probably covered from PdO and was not available for the oxidation reactions. On the contrary, the incorporation of Pd with the DI method resulted in better dispersion of PdO all over the Co/Al catalyst surface, maintaining available Co active sites and better Pd-Co interaction. MeOH desorption studies revealed the methanol oxidation mechanism; Co/Al catalysts promote partial oxidation of MeOH to formaldehyde (HCHO) and dehydration to dimethyl ether (DME), while Pd-based Co/Al catalysts enhance the complete oxidation of methanol to CO2 and H2O. Catalysis ; Incipient wetness impregnation ; Methanol ; Cobalt ; Dimethyl ether ; Cobalt oxide ; Oxide ; Chemistry ; Chemical engineering ; Inorganic chemistry ; Catalytic oxidation ; Materials science ; Dispersion (optics) ; Selectivity ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Nanomaterials for catalytic reactions
Authors: Smitaroopa Kahali | Sujit Das | Rajasree Kundu | Kunika Gupta | Baivabi Bhattacharya | Arnab Nath | Ravindra Venkatramani | Ankona Datta
Source: ChemRxiv (preprint, 2023-08-08)
Field: Chemistry — Spectroscopy

A Water-soluble, Cell-permeable Mn(II) Sensor Enables Visualization of Manganese Dynamics in Live Mammalian Cells Central roles of Mn2+ ions in immunity, brain function, and photosynthesis, necessitate probes for tracking this essential metal in living systems. However, developing a cell-permeable, fluorescent sensor for selective imaging of Mn2+ ions in the aqueous cellular milieu has remained a challenge. This is because Mn2+ is a weak binder to ligand scaffolds when compared to other physiological metal ions, in water. Here we report a water-soluble, fluorescent turn-on, Mn2+ selective sensor that enters living cells within 15 min of direct incubation and enables imaging of Mn2+ dynamics in live mammalian cells. We reveal differential Mn2+ localization and dynamics in disease model cells replicating conditions of Mn-induced Parkinsonism compared to normal cells. The computationally-designed sensor with a 620 nM limit-of-detection for Mn2+ in water, distinctly overcomes selectivity, sensitivity, and cell-impermeability issues associated with the few reported Mn2+ probes, thus opening floodgates to elucidate the hitherto intractable mammalian Mn2+ homeostasis. Metal ions in aqueous solution ; Biophysics ; Live cell imaging ; Chemistry ; Manganese ; Fluorescence ; Aqueous solution ; Ion ; Cell ; Cell biology ; Biochemistry ; Biology ; Physics Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques ; Electrochemical Analysis and Applications
Authors: Louis Ponet | Enrico Di Lucente | Nicola Marzari
Source: Research Square (preprint, 2023-10-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The Energy Landscape of Magnetic Materials Abstract Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutions lead to different magnetizations, ionic oxidation states, hybridizations, and inter-site magnetic couplings. The vast majority of these states can be fingerprinted through their projection on the atomic orbitals of the magnetic ions. We have devised an approach that provides an effective control over these occupation matrices, allowing us to systematically explore the landscape of the potential energy surface. We showcase the emergence of a complex zoology of self-consistent states; even more so when semi-local density-functional theory is augmented - and typically made more accurate - by Hubbard corrections. Such extensive explorations allow to robustly identify the ground state of magnetic systems, and to assess the accuracy (or not) of current functionals and approximations. Energy landscape ; Energy (signal processing) ; Geography ; Physics Magnetic and transport properties of perovskites and related materials ; Magnetic properties of thin films ; Physics of Superconductivity and Magnetism
Authors: Jacob L. Dalgleish | Sam Rudd | Marta Llusca Jane | Peter Murphy | Reza Mahjoub | Kamil Zuber
Source: Macromolecular Rapid Communications (article, 2023-05-26)
Field: Materials Science — Polymers and Plastics

Effects of Secondary Dopant Anions on Emissivity and Related Properties of Poly(3,4‐ethylenedioxythiophene) Smart materials that are energy efficient and take up less space are crucial in the development of new technologies. Electrochromic polymers (ECPs) are one such class of materials that actively change their optical behavior in both visible and infrared parts of the electromagnetic spectrum. They show promise in a wide range of applications, from active camouflage to smart displays/windows. The full capabilities of ECPs are still yet to be explored, for while their electrochromic properties are well established, their Infrared (IR) modulation is less reported on. This study addresses the potential of ECPs in active IR modulating devices by optimization of Vapor Phase Polymerized poly(3,4-ethylenedioxythiophene) (PEDOT) thin films via the substitution of its dopant anion. Dynamic ranges denoting emissivity changes between reduced and oxidized states of PEDOT are found across dopants of tosylate, bromide, sulfate, chloride, perchlorate, and nitrate. Relative to the emissivity of reduced (neutral) PEDOT, a range of ±15% is achieved from the doped PEDOT films, and a maximum dynamic range of 0.11 across a 34% change is recorded for PEDOT doped with perchlorate. Electrochromism ; PEDOT:PSS ; Dopant ; Materials science ; Poly(3,4-ethylenedioxythiophene) ; Conductive polymer ; Perchlorate ; Emissivity ; Optoelectronics ; Electrochromic devices ; Doping ; Chemical engineering ; Polymer ; Ion ; Organic chemistry ; Chemistry ; Optics ; Physical chemistry ; Composite material ; Electrode Conducting polymers and applications ; Transition Metal Oxide Nanomaterials ; Advanced Sensor and Energy Harvesting Materials
Authors: Thomas P. Nicholls | Zhongfan Jia | Justin M. Chalker
Source: ChemRxiv (preprint, 2023-07-07)
Field: Chemistry — Organic Chemistry

Electrochemical synthesis of gold-N-heterocyclic carbene complexes An electrochemical synthesis of gold(I)-N-heterocyclic carbene (Au-NHC) complexes has been developed. The electrochemical methodology uses only imidazolium salts, gold metal electrodes, and electricity to produce these complexes and the only by-product is hydrogen gas. This high-yielding and operationally simple procedure has been used to produce seven mononuclear and three dinuclear Au-NHC complexes. The electrochemical procedure facilitates a clean reaction with no by-products. As such, Au-NHC complexes can be directly transferred to catalytic reactions without work-up or purification. The Au-NHC complexes were produced on-demand and tested as catalysts in a vinylcyclopropanation reaction. All mononuclear Au-NHC complexes performed similarly to or better than the isolated complexes, showcasing how the electrochemical procedure can speed up catalyst screening and reaction development. Carbene ; Electrochemistry ; Catalysis ; Chemistry ; Combinatorial chemistry ; Metal ; Electrode ; Organic chemistry ; Physical chemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Alkyne Reactions ; Catalytic Cross-Coupling Reactions
Authors: Aashish Sharma | Tanmay Dutta | Aasheesh Srivastava
Source: Chemistry - A European Journal (article, 2023-09-26)
Field: Materials Science — Surfaces, Coatings and Films

Underwater Adhesives from Redox‐Responsive Polyplexes of Thiolated Polyamide Polyelectrolytes We report the fabrication of optically clear underwater adhesives using polyplexes of oppositely charged partially-thiolated polyamide polyelectrolytes (TPEs). The thiol content of the constituent PEs was varied to assess its influence on the adhesive properties of the resulting glues. These catechol-free, redox-responsive TPE-adhesives were formulated in aquo and exhibited high optical transparency and strong adhesion even on submerged or moist surfaces of diverse polar substrates such as glass, aluminium, wood, and bone pieces. The adhesives could be cured under water through oxidative disulphide crosslinking of the constituent TPEs. The polyamide backbone provided multi-site H-bonding interactions with the substrates while the disulphide crosslinking provided the cohesive strength to the glue. Strong adhesion of mammalian bones (load bearing capacity upto 7 kg/cm<sup>2</sup> ) was achieved using the adhesive containing 30 mol % thiol residues. Higher pH and use of oxidants such as povidone-iodine solution enhanced the curing rate of the adhesives, and so did the use of Tris buffer instead of Phosphate buffer. The porous architecture of the adhesive and its progressive degradation in aqueous medium over the course of three weeks bode well for diverse biomedical applications where temporary adhesion of tissues is required. Adhesive ; Polymer chemistry ; Polyamide ; Adhesion ; Materials science ; Aqueous solution ; Chemical engineering ; Polyelectrolyte ; Curing (chemistry) ; Chemistry ; Polymer ; Composite material ; Organic chemistry ; Layer (electronics) Polymer Surface Interaction Studies ; Advanced Polymer Synthesis and Characterization ; Antimicrobial agents and applications
Authors: Nicolas Pétry | Xavier Bantreil | Frédéric Lamaty
Source: ChemRxiv (preprint, 2023-11-29)
Field: Chemistry — Organic Chemistry

Straightforward Synthesis of Molsidomine and Mesocarb Analogue via Mechanochemical Desymmetrization of CDI The mechanosynthesis of N6-functionalized iminosydnones was performed via a convergent strategy based on the desymmetrization of CDI. The whole process was carried out by ball-milling, offering an efficient and sustainable access to bioactive iminosydnones. Desymmetrization ; Mechanosynthesis ; Molsidomine ; Ball mill ; Chemistry ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Catalysis ; Metallurgy ; Nitric oxide Advanced Synthetic Organic Chemistry ; Chemical synthesis and alkaloids ; Synthetic Organic Chemistry Methods
Authors: Dounia Ousmane Ahmat | Zeinab Abbas Jawad | Vahid Khosravi | Swee Pin Yeap
Source: Journal of Physical Science (article, 2023-12-06)
Field: Materials Science — Polymers and Plastics

Acidity’s Impact on Yield, Morphological Structure, and Surface Functionalities of Polyaniline Synthesised via Oxidative Polymerisation This research aimed to examine how varying the acidity levels during the chemical oxidative polymerisation (COP) of aniline affects the colour, yield, morphology, and surface functionalities of polyaniline (PANI). In the COP method, aniline monomer was first dissolved in hydrochloric acid (HCl) medium; the solution was then drop added with ammonium persulfate to initiate the polymerisation process. To answer the research objective, the medium acidity was manipulated using different concentrations of HCl (i.e., 0 M, 0.01 M, 0.1 M, 1 M and 10 M). The as-synthesised PANIs were then purified and characterised for their physicochemical properties. The findings revealed that reducing the medium pH from 2.35 (in distilled water) to 0.80 (in 10 M HCl) resulted in a colour change from light brownish to dark green, indicating the formation of emeraldine PANI. Furthermore, it was observed that the amount of PANI yield is inversely related to the medium pH. A decrease in medium pH from 2.35 to 0.80 remarkably increased the PANI yield by 3.2 times. Regarding morphological structure, higher medium acidity produced PANI with well-defined globule shapes, while lower HCl concentrations resulted in a mixed morphology including globules, tubes, and plate-like structures. In addition, it was found that the diameter of globule-like PANI has increased from ~266.67 nm to ~508.33 nm, when the HCl concentration was changed from 0 M to 10 M. Apparently, increasing the acidity of the COP medium promotes enlargement of the PANI size. Despite that, there is not much change in the surface functional groups of the formed PANI. Overall, this study offers insights into manipulating PANI properties by adjusting the medium acidity during the COP process. While the impacts of medium acidity on yield, morphology, and functionalities of PANI were revealed, further investigation is required to evaluate the effect on electrical properties. Ammonium persulfate ; Polyaniline ; Polymerization ; Aniline ; Hydrochloric acid ; Chemistry ; Distilled water ; Yield (engineering) ; Monomer ; Ammonium ; Nuclear chemistry ; Inorganic chemistry ; Organic chemistry ; Materials science ; Polymer ; Chromatography Conducting polymers and applications ; Analytical Chemistry and Sensors ; Electrochemical sensors and biosensors
Authors: William R. Wise | Francesca Bevan | Stefan J. Davis | Kamalesh Prasad | Andrew P. Abbott
Source: SN Applied Sciences (article, 2023-08-22)
Field: Materials Science — Biomaterials

Formation of a modified collagenic biomaterial using deep eutectic solvents Abstract Herewith waste collagen was processed using a deep eutectic solvent (DES) obtained by the complexation between choline chloride (ChCl) and ethylene glycol 1:2 (ChCl:2EG) to form a material with properties similar to leather. The material generated using the waste tanned collagen processed with ChCl:2EG followed by mechanical extrusion was found to show characteristics similar to the one obtained from the material using animal hide powder. However, the tensile strength of extruded collagen was substantially higher (7.56 MPa vs. 0.23 MPa). The improved strength and structure may be due in part to traces of iron imparted into the material during extrusion of the acidic collagen sample. Nevertheless, the material thus generated was found to have a lower degree of crystallinity compared to commercial leather samples. Overall, the process demonstrates a facile method preparing a useful material out of waste collagen by the intervention of DESs. Graphical Abstract Choline chloride ; Ultimate tensile strength ; Crystallinity ; Extrusion ; Eutectic system ; Materials science ; Deep eutectic solvent ; Ethylene glycol ; Biomaterial ; Raw material ; Solvent ; Composite material ; Chemical engineering ; Chemistry ; Organic chemistry ; Microstructure ; Nanotechnology Collagen: Extraction and Characterization ; Corrosion Behavior and Inhibition ; Cultural Heritage Materials Analysis
Authors: Marta Jurković | Matthias Ferger | Isabela Drašković | Todd B. Marder | Ivo Piantanida
Source: Pharmaceuticals (article, 2023-08-25)
Field: Chemistry — Organic Chemistry

Triarylborane-“Click” Fluorescent Tag for Orthogonal Amino Acid Labelling, Interactions with DNA, Protein, and Cyclodextrins The innovative design of a triarylborane (TB)-dye with one NMe<sub>2</sub>-alkylated (propargylated) group and one NMe<sub>2</sub> group yielded a system that is both an NMe<sub>2</sub> π-donor and an inductive NMe<sub>2</sub>-alkyl cationic acceptor. Consequently, the new TB-dye was highly sensitive to a "click" reaction with an azide-substituted lysine side chain (yielding TB-lysine), resulting in a bathochromic shift of emission of 100 nm. In addition, fluorene attached to the lysine C-terminus showed FRET with the TB-chromophore, also sensitive to interactions with targets. Both the TB-dye and TB-lysine showed high affinities towards both DNA and proteins, reporting binding by an opposite fluorimetric response for DNA/RNA (quenching) vs. BSA (increase). Thus, the novel TB-dye is an ideal fluorimetric probe for orthogonal incorporation into bio-targets by "click" reactions due to fluorescence reporting of the progress of the "click" reaction and further sensing of the binding site composition. The TB-dye is moderately toxic to human cell lines after 2-3 days of exposure, but efficiently enters cells in 90 min, being non-toxic at short exposure. The most important product of the "click" reaction, TB-lysine, was non-toxic to cells and showed equal distribution between mitochondria and lysosomes. Further studies would focus particularly on the very convenient monitoring of the progress of "click" conjugation of the TB-dye with biorelevant targets inside living cells by confocal microscopy. Lysine ; Click chemistry ; Fluorescence ; Chemistry ; Chromophore ; DNA ; Combinatorial chemistry ; Azide ; Photochemistry ; Förster resonance energy transfer ; Biochemistry ; Cationic polymerization ; Biophysics ; Amino acid ; Organic chemistry ; Biology Click Chemistry and Applications ; Advanced biosensing and bioanalysis techniques ; Chemical Synthesis and Analysis