jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Haoyi Li | Asmita Jana | Angel T. Garcia‐Esparza | Xiang Li | Corey J. Kaminsky | Rebecca Hamlyn | Rajiv Ramanujam Prabhakar | Harry A. Atwater | Joel W. Ager | Dimosthenis Sokaras | Junko Yano | Ethan J. Crumlin
Source: ACS Central Science (article, 2024-12-20)
Field: Materials Science — Surfaces, Coatings and Films

When Photoelectrons Meet Gas Molecules: Determining the Role of Inelastic Scattering in Ambient Pressure X-ray Photoelectron Spectroscopy Inelastic photoelectron scattering (IPES) by gas molecules, a critical phenomenon observed in ambient pressure X-ray photoelectron spectroscopy (APXPS), complicates spectral interpretation due to kinetic energy loss in the primary spectrum and the appearance of additional features at higher binding energies. In this study, we systematically investigate IPES in various gas environments using APXPS, providing detailed insights into interactions between photoelectrons emitted from solid surfaces and surrounding gas molecules. Core-level XPS spectra of Au, Ag, Zn, and Cu metals were recorded over a wide kinetic energy range in the presence of CO<sub>2</sub>, N<sub>2</sub>, Ar, and H<sub>2</sub> gases, demonstrating the universal nature of IPES across different systems. Additionally, we analyzed spectra of scattering effects induced by gas-phase interactions without metal solids. In two reported CO<sub>2</sub>-reduction systems (p-GaN/Au/Cu and p-Si/TaO <sub><i>x</i></sub> /Cu), we elucidated that IPES is independent of the composition, structure, or size of the solid materials. Using metal foil platforms, we further developed an analytical model to extract electron excitation cross sections of gas molecules. These findings enhance our understanding of IPES mechanisms and enable the predictions of IPES structures in other solid-gas systems, providing a valuable reference for future APXPS studies and improving the accuracy of spectral analysis in gas-rich catalytic interfaces. Photoelectric effect ; X-ray photoelectron spectroscopy ; Inelastic scattering ; Kinetic energy ; Spectroscopy ; Scattering ; Spectral line ; Binding energy ; Chemistry ; Excitation ; Molecule ; Ambient pressure ; Materials science ; Atomic physics ; Analytical Chemistry (journal) ; Optics ; Optoelectronics ; Physics ; Nuclear magnetic resonance Electron and X-Ray Spectroscopy Techniques ; Ga2O3 and related materials ; Electronic and Structural Properties of Oxides
Authors: Yu Yu | Arkadiusz Gargala | Michael Misson | George Z. Chen
Source: Materials Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Hydration control in the fabrication of high-density magnesia products <i>via</i> slip casting Mastering the art of suppressing MgO hydration in slip casting production: the key role of solvent strategies and powder management. Slip (aerodynamics) ; Fabrication ; Casting ; Materials science ; Magnesium ; Solvent ; Chemical engineering ; Metallurgy ; Composite material ; Engineering ; Chemistry ; Organic chemistry Magnesium Oxide Properties and Applications ; Advanced ceramic materials synthesis ; Layered Double Hydroxides Synthesis and Applications
Authors: Oleksandra Veselska | Ahmad Abdallah | Alexis Giraudon | Chloé Andrade | Saly Hawila | Nathalie Guillou | Erwann Jeanneau | Miguel Monge | Adel Mesbah | Alexandra Fateeva | S. Pailhès | Gilles Ledoux | Florent Perret | Aude Demessence
Source: Chemical Communications (article, 2024-12-11)
Field: Materials Science — Materials Chemistry

Effect of the 1D/2D dimensionality in copper and silver thiolate coordination polymers on their photophysical properties A series of four new copper and silver-thiolate, [M(<i>m</i>-SPhCO<sub>2</sub>R)]<sub><i>n</i></sub> (M = Cu, Ag and R = H, Me), coordination polymers is reported. The study shows that the hydrogen bonding between the carboxylic acids directs the formation of a 2D structure associated with poor photoemission, while the steric hindrance of the ester groups allows the assembly of a 1D network coupled with bright luminescence. Copper ; Polymer ; Curse of dimensionality ; Materials science ; Chemistry ; Organic chemistry ; Computer science Nanocluster Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Organometallic Compounds Synthesis and Characterization
Authors: Partha Pratim Das | Paramita Das | Souvik Mondal | Suman Ray
Source: ChemistrySelect (article, 2024-05-06)
Field: Chemistry — Organic Chemistry

Visible‐Light‐Mediated Oxidative Desulfurization‐Oxygenation in Cyclic Thio‐Amide Abstract Visible‐light assisted a very simple and mild protocol for photocatalytic oxidative transformation of thioamide to amide group has been realized in cyclic system. For this purpose 5‐arylalkylidene‐rhodanine derivatives were chosen as model substrates to afford thiazolidine‐2,4‐diones. Light mediated reactions are intrinsically beneficial, since activation occurs by cleanest energy source light. Here K 2 S 2 O 8 is used as terminal oxidant which does not leave any hazardous and corrosive waste to discard after the reaction fostering the practices of green chemistry. This is the first report of conversion of thioxo group in rhodanine derivatives into the corresponding oxygen analogue by visible light photo‐catalytic method. The reaction was very general since various 5‐arylalkylidene‐rhodanines underwent the reaction smoothly affording high product yields. Moreover, the broadness of this protocol was further established by applying this reaction on other systems like 3,4‐dihydropyrimidine‐2(1H)‐(thio)ones. Rhodanine ; Amide ; Chemistry ; Thio- ; Thioamide ; Oxidative phosphorylation ; Flue-gas desulfurization ; Visible spectrum ; Thiirane ; Combinatorial chemistry ; Catalysis ; Photochemistry ; Medicinal chemistry ; Organic chemistry ; Materials science Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods
Authors: Rajaa Benchouaia | Martin Doll | Patrick Berthault | Kévin Chighine | Estelle Léonce | Thierry Brotin | Nicolas De Rycke
Source: The Journal of Organic Chemistry (article, 2024-03-14)
Field: Chemistry — Inorganic Chemistry

A Water-Soluble Cryptophane Decorated with Aromatic Amine Groups Shows High Affinity for Cesium and Thallium(I) An <i>anti</i>-cryptophane decorated with three aromatic amine and three phenol groups shows a high affinity for the cesium and thallium cations in LiOH/H<sub>2</sub>O (0.1 M). The formation of the complexes was studied by <sup>133</sup>Cs NMR and by <sup>205</sup>Tl NMR spectroscopy at different temperatures. Characteristic signals for caged cesium and thallium were observed at a high field with respect to the signals of the free cations present in the bulk. Isothermal titration calorimetric experiments performed in LiOH/H<sub>2</sub>O (0.1 M) and NaOH/KCl buffer (pH = 13) allowed us to determine the parameter of complexation and to ascertain the high affinity of this cryptophane for cesium and thallium. A comparison with other cryptophanes that bind these two cations shows that the introduction of nitrogen atoms into the cryptophane backbone has an effect on the binding properties. The affinity for cesium and thallium(I) ions is in the following order of substitution: OH > NH<sub>2</sub> > OCH<sub>2</sub>COOH. This study paves the way to the design of new efficient host molecules for the extraction of these two cations in aqueous solution. Thallium ; Chemistry ; Caesium ; Amine gas treating ; Aqueous solution ; Titration ; Aromaticity ; Inorganic chemistry ; Molecule ; Dendrimer ; Nuclear magnetic resonance spectroscopy ; Physical chemistry ; Polymer chemistry ; Organic chemistry Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Thallium and Germanium Studies
Authors: Blaise Dumat | Carolina Chieffo
Source: Chemistry - A European Journal (article, 2024-12-01)
Field: Chemistry — Organic Chemistry

Harnessing Cyanine‐like Properties to Develop Bright Fluorogenic Probes Based on Viscosity‐Sensitive Molecular Rotors Dipolar fluorescent molecular rotors (FMRs) are environmentally-sensitive fluorophores that can be used in bioimaging applications to sense local viscosity and polarity. Their sensitivity to viscosity can also be used for the fluorogenic labeling of biomolecules such as DNA or proteins. In particular, we have previously used FMRs to develop a series of tunable fluorogens targeting the self-labeling protein tag Halotag for wash-free protein imaging in live cells. Despite these very useful properties, FMRs typically display moderate molar absorption coefficients that limits their overall fluorescence brightness. Herein, we synthesized a series of three model hemicyanines based on a styrylindolenium scaffold and performed a detailed study of their photophysical properties in solvents with various polarity and viscosity. We show that with a strong julolidine electron-donating group it is possible to combine intense cyanine-like absorption with the high sensitivity to viscosity of FMRs. We use this property to develop a lysosomal pH sensor and two bright cell-impermeant fluorogens targeting HaloTag for imaging membrane proteins. We believe that this bright fluorogenic scaffold based on a simple chemical structure can be used in the future to build up a variety of probes and sensors with efficient photophysical properties. Cyanine ; Viscosity ; Nanotechnology ; Chemistry ; Materials science ; Fluorescence ; Physics ; Optics ; Composite material Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry
Authors: Pietro Milesi | Francesca Baldelli Bombelli | Luisa Lanfrancone | Rosa M. Gomila | Antonio Frontera | Pierangelo Metrangolo | Giancarlo Terraneo
Source: Chemistry - An Asian Journal (article, 2024-03-19)
Field: Chemistry — Physical and Theoretical Chemistry

Structural Insights on the Role of Halogen Bonding in Protein MEK Kinase‐Inhibitor Complexes Kinases are enzymes that play a critical role in governing essential biological processes. Due to their pivotal involvement in cancer cell signaling, they have become key targets in the development of anti-cancer drugs. Among these drugs, those containing the 2,4-dihalophenyl moiety demonstrated significant potential. Here we show how this moiety, particularly the 2-fluoro-4-iodophenyl one, is crucial for the structural stability of the formed drug-enzyme complexes. Crystallographic analysis of reported kinase-inhibitor complex structures highlights the role of the halogen bonding that this moiety forms with specific residues of the kinase binding site. This interaction is not limited to FDA-approved MEK inhibitors, but it is also relevant for other kinase inhibitors, indicating its broad relevance in the design of this class of drugs. Moiety ; Kinase ; Chemistry ; Halogen bond ; Enzyme ; Protein kinase A ; Stereochemistry ; Biochemistry ; Combinatorial chemistry ; Halogen ; Organic chemistry Crystallography and molecular interactions ; Synthesis and biological activity ; Computational Drug Discovery Methods
Authors: Yerkebulan Koshkinbayev | Aigerim Ospanova | Aizhan Akhmetova | Т.N. Nurakhmetov | Asset Kainarbay | K.B. Zhangylyssov | Sergey G. Dorofeev | Alexander A. Vinokurov | Sergei S. Bubenov | D.H. Daurenbekov
Source: Nanomaterials (article, 2024-11-08)
Field: Materials Science — Materials Chemistry

The Influence of Temperature and Stoichiometry on the Optical Properties of CdSe Nanoplatelets Colloidal quasi-two-dimensional cadmium chalcogenide nanoplatelets have attracted considerable interest due to their narrow excitonic emission and absorption bands, making them promising candidates for advanced optical applications. In this study, the synthesis of quasi-two-dimensional CdSe NPLs with a thickness of 3.5 monolayers was investigated to understand the effects of synthesis temperature on their stoichiometry, morphology, and optical properties. The NPLs were synthesized using a colloidal method with temperatures ranging from 170 °C to 210 °C and optimized precursor ratios. Total reflection X-ray fluorescence (TXRF) analysis was employed to determine stoichiometry, while high-resolution transmission electron microscopy (HRTEM) and UV-Vis spectroscopy and photoluminescence spectroscopy were used to analyze the structural and optical characteristics. The results showed a strong correlation between increasing synthesis temperature and the enlargement of nanoscroll diameters, indicating dynamic growth. The best results in terms of uniformity, stoichiometry, and optical properties were achieved at a growth temperature of 200 °C. At this temperature, no additional optical bands associated with secondary populations or hetero-confinement were observed, indicating the high purity of the sample. Samples synthesized at lower temperatures exhibited deviations in stoichiometry and optical performance, suggesting the presence of residual organic compounds. High-resolution transmission electron microscopy ; Materials science ; Photoluminescence ; Stoichiometry ; Chalcogenide ; Analytical Chemistry (journal) ; Spectroscopy ; Transmission electron microscopy ; Absorption (acoustics) ; Nanotechnology ; Optoelectronics ; Chemistry ; Physical chemistry Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications
Authors: Saikat Samanta | Provakar Paul | Chinmoy Mahapatra | Bhaskar Biswas | Tapas Majumdar | Arabinda Mallick
Source: ChemNanoMat (article, 2024-03-01)
Field: Chemistry — Spectroscopy

Multifunctional Logic Operations Based Upon Congruent Ion Sensing Appended with a Strategic Molecular Device: Spectroscopic Approach Abstract A multi‐responsive smart molecular system is constructed using a newly synthesized Salen molecule, 1,3‐bis((E)‐2,3,4‐trimethoxy benzylideneamino) propan‐2‐ol (TMBP), to selectively recognize the presence and absence of Cu 2+ ions aided by another selective metal ion, Zn 2+ . The emission efficiency of the non‐emissive probe is selectively and significantly enhanced in presence of Zn 2+ , while the improved emission of probe‐Zn 2+ complex is completely quenched upon interaction with Cu 2+ . Thus, the probe acts as a reporter molecule for the selective detection of Cu 2+ in the co‐presence of Zn 2+ . Comprehensive spectroscopic studies indicate that Zn 2+ ion‐coordination significantly reduces the flexibility of the Schiff base unit and the extent of photoinduced electron transfer which in turn enhance the fluorescence intensity. While Cu 2+ , a d 9 system, induces paramagnetic quenching over the enhanced emission through stable ground‐state complexation and metal‐ligand charge transfer. The spectroscopic results are translated into the designing of a multifunctional smart‐molecular system that could function as YES, NOT, INHIBIT, PASS 0, TRANSFER and NOT TRANSFER logic gates. Finally, a blueprint of a smart molecular device is proposed to present the relay sensing of Zn 2+ and Cu 2+ through logical outputs that would work in‐sync with the spectroscopic results. Ion ; Computer science ; Nanotechnology ; Chemistry ; Materials science ; Organic chemistry Molecular Sensors and Ion Detection ; Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors
Authors: Kira Küssner | Valeria Ugone | Daniele Sanna | Monika Cziferszky
Source: Inorganic Chemistry (article, 2024-09-12)
Field: Chemistry — Inorganic Chemistry

In-Depth Mass Spectrometry Study of Vanadium(IV) Complexes with Model Peptides Investigating the speciation of vanadium complexes in the presence of potential biomolecular targets under physiological conditions remains challenging, and further experimental techniques are needed to better understand the mechanism of action of potential metallodrugs. The interaction of two model peptides (angiotensin I and angiotensin II) with three well-known oxidovanadium(IV) compounds with antidiabetic and/or anticancer activity, [V<sup>IV</sup>O(pic)<sub>2</sub>(H<sub>2</sub>O)], [V<sup>IV</sup>O(ma)<sub>2</sub>], and [V<sup>IV</sup>O(dhp)<sub>2</sub>] (where pic, ma, and dhp are picolinate, maltolate, and 1,2-dimethyl-3-hydroxy-4(1H)-pyridinonate anions, respectively), was investigated by ESI-MS/MS (electrospray ionization tandem mass spectrometry) and complemented by EPR (electron paramagnetic resonance) spectroscopy measurements and theoretical calculations at the DFT (density functional theory) level. The results demonstrated that vanadium-peptide bonds are preserved after HCD (higher energy collisional dissociation) fragmentation, allowing for the identification of binding sites through a detailed analysis of the fragmentation spectra. Angiotensin I (AT1) and angiotensin II (AT2) exhibited different coordination behaviors. AT1, with two His residues (His6, His9), prefers to form [AT1 + VOL] adducts with both histidine residues coordinated to the metal ion, while AT2, which has only His6, can bind the metal in a monodentate fashion, forming also [AT2 + VOL<sub>2</sub>] adducts. Insights from this study pave the way to ESI-MS/MS investigations of more complex systems, including target proteins and further development of vanadium-based drugs. Chemistry ; Vanadium ; Mass spectrometry ; Chromatography ; Inorganic chemistry Vanadium and Halogenation Chemistry ; Radioactive element chemistry and processing ; Mercury impact and mitigation studies
Authors: Dóra Kern | Allegra Lövei | Péter Kele | Attila Kormos
Source: European Journal of Organic Chemistry (article, 2024-07-02)
Field: Chemistry — Organic Chemistry

I Bind It That Way – Bioorthogonal Unmasking of Pro‐Fluorescent Quinone Methides Abstract Proof‐of‐concept studies for the bioorthogonally controlled generation of pro‐fluorescent quinone‐methides are presented here. The novel concept relies on a click‐to‐release tetrazine unit that chemically cages a pro‐fluorescent quinone methide precursor. On a synthetically readily accessible model compound we demonstrate that IEDDA reaction of the tetrazine with a TCO leads to the liberation of a pro‐fluorescent quinone methide, which is readily captured by nearby nucleophiles to form a fluorescent scaffold. Unlike in previous approaches to access bioorthogonally activatable fluorogenic probes, where the tetrazine unit acted as a quencher of fluorescence, the role of the tetrazine is redefined here. Such repurposed role of tetrazines is foreseen to address the limitations of tetrazine‐quenched red/NIR excitable fluorogenic probes. Tetrazine ; Bioorthogonal chemistry ; Quinone methide ; Chemistry ; Fluorescence ; Quinone ; Nucleophile ; Combinatorial chemistry ; Click chemistry ; Biophysics ; Biochemistry ; Organic chemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Synthesis of Indole Derivatives
Authors: Kuang‐Ming Shang | Hiroyuki Kato | Nelson Gonzalez | Fouad Kandeel | Yu‐Chong Tai | Hirotake Komatsu
Source: American Journal of Physiology-Cell Physiology (article, 2024-03-18)
Field: Chemistry — Spectroscopy

A novel approach to determine the critical survival threshold of cellular oxygen within spheroids via integrating live/dead cell imaging with oxygen modeling Defining the oxygen level that induces cell death within 3-D tissues is vital for understanding tissue hypoxia; however, obtaining accurate measurements has been technically challenging. In this study, we introduce a noninvasive, high-throughput methodology to quantify critical survival partial oxygen pressure (pO<sub>2</sub>) with high spatial resolution within spheroids by using a combination of controlled hypoxic conditions, semiautomated live/dead cell imaging, and computational oxygen modeling. The oxygen-permeable, micropyramid patterned culture plates created a precisely controlled oxygen condition around the individual spheroid. Live/dead cell imaging provided the geometric information of the live/dead boundary within spheroids. Finally, computational oxygen modeling calculated the pO<sub>2</sub> at the live/dead boundary within spheroids. As proof of concept, we determined the critical survival pO<sub>2</sub> in two types of spheroids: isolated primary pancreatic islets and tumor-derived pseudoislets (2.43 ± 0.08 vs. 0.84 ± 0.04 mmHg), indicating higher hypoxia tolerance in pseudoislets due to their tumorigenic origin. We also applied this method for evaluating graft survival in cell transplantations for diabetes therapy, where hypoxia is a critical barrier to successful transplantation outcomes; thus, designing oxygenation strategies is required. Based on the elucidated critical survival pO<sub>2</sub>, 100% viability could be maintained in a typically sized primary islet under the tissue pO<sub>2</sub> above 14.5 mmHg. This work presents a valuable tool that is potentially instrumental for fundamental hypoxia research. It offers insights into physiological responses to hypoxia among different cell types and may refine translational research in cell therapies.<b>NEW & NOTEWORTHY</b> Our study introduces an innovative combinatory approach for noninvasively determining the critical survival oxygen level of cells within small cell spheroids, which replicates a 3-D tissue environment, by seamlessly integrating three pivotal techniques: cell death induction under controlled oxygen conditions, semiautomated imaging that precisely identifies live/dead cells, and computational modeling of oxygen distribution. Notably, our method ensures high-throughput analysis applicable to various cell types, offering a versatile solution for researchers in diverse fields. Spheroid ; Oxygen ; Live cell imaging ; Biological system ; Biophysics ; Cell ; Chemistry ; Biology ; Cell culture Mass Spectrometry Techniques and Applications ; 3D Printing in Biomedical Research ; Cancer, Hypoxia, and Metabolism
Authors: M. J. Greenall | Matthew J. Derry
Source: Soft Matter (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Temperature dependence of micelle shape transitions in copolymer solutions: the role of inter-block incompatibility The nature of the transition between worm-like and spherical micelles in block copolymer dispersions varies between systems. In some formulations, heating drives a transition from worms to spheres, while in other systems the same transition is induced by cooling. In addition, a sphere-worm interconversion can be accompanied either by an increase or a decrease in the core solvation, even if the direction of the temperature dependence is the same. Here, self-consistent field theory is used to provide a potential explanation of this range of behaviour. Specifically, we show that, within this model, the dependence of the transition on the incompatibility <i>χ</i><sub>BS</sub> of the solvophobic block B and the solvent S (the parameter most closely related to the temperature) is strongly influenced by the incompatibility <i>χ</i><sub>AB</sub> between B and the solvophilic block A. When <i>χ</i><sub>AB</sub> is small (<i>χ</i><sub>AB</sub> < 0.1), it is found that increasing <i>χ</i><sub>BS</sub> produces a transition from worm-like micelles to spheres (or, more generally, from less curved to more curved structures). When <i>χ</i><sub>AB</sub> is above 0.1, increasing <i>χ</i><sub>BS</sub> drives the system from spheres to worm-like micelles. Whether a transition is observed within a realistic range of <i>χ</i><sub>BS</sub> is also found to depend on the fraction of solvophilic material in the copolymer. The relevance of our calculations to experiments is discussed, and we suggest that the direction of the temperature dependence may be controlled not only by the solution behaviour of the solvophobic block (upper critical solution temperature-like <i>versus</i> lower critical solution temperature-like) but also by <i>χ</i><sub>AB</sub>. Copolymer ; Micelle ; Block (permutation group theory) ; Materials science ; Chemical physics ; Chemistry ; Physical chemistry ; Polymer ; Mathematics ; Geometry ; Composite material ; Aqueous solution Advanced Polymer Synthesis and Characterization ; Surfactants and Colloidal Systems ; Analytical Chemistry and Chromatography