jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bhupender S. Chhikara | Sajda Ashraf | Saghar Mozaffari | Nicole St. Jeans | Dindyal Mandal | Rakesh Kumar Tiwari | Zaheer Ul‐Haq | Keykavous Parang
Source: Molecules (article, 2020-05-02)
Field: Chemistry — Organic Chemistry

Phenylpyrazalopyrimidines as Tyrosine Kinase Inhibitors: Synthesis, Antiproliferative Activity, and Molecular Simulations <i>N</i>1-(α,β-Alkene)-substituted phenylpyrazolopyrimidine derivatives with acetyl and functionalized phenyl groups at α- and β-positions, respectively, were synthesized by the reaction of 3-phenylpyrazolopyrimidine (PhPP) with bromoacetone, followed by a chalcone reaction with differently substituted aromatic aldehydes. The Src kinase enzyme assay revealed modest inhibitory activity (half maximal inhibitory concentration, IC<sub>50</sub> = 21.7-192.1 µM) by a number of PhPP derivatives. Antiproliferative activity of the compounds was evaluated on human leukemia (CCRF-CEM), human ovarian adenocarcinoma (SK-OV-3), breast carcinoma (MDA-MB-231), and colon adenocarcinoma (HT-29) cells in vitro. 4-Chlorophenyl carbo-enyl substituted 3-phenylpyrazolopyrimidine (<b>10</b>) inhibited the cell proliferation of HT-29 and SK-OV-3 by 90% and 79%, respectively, at a concentration of 50 µM after 96 h incubation. The compound showed modest inhibitory activity against c-Src (IC<sub>50</sub> = 60.4 µM), Btk (IC<sub>50</sub> = 90.5 µM), and Lck (IC<sub>50</sub> = 110 µM), while it showed no activity against Abl1, Akt1, Alk, Braf, Cdk2, and PKCa. In combination with target selection and kinase profiling assay, extensive theoretical studies were carried out to explore the selectivity behavior of compound <b>10</b>. Specific interactions were also explored by examining the changing trends of interactions of tyrosine kinases with the phenylpyrazolopyrimidine derivative. The results showed good agreement with the experimental selectivity pattern among c-Src, Btk, and Lck. Chemistry ; Tyrosine kinase ; Proto-oncogene tyrosine-protein kinase Src ; IC50 ; Kinase ; In vitro ; Bruton's tyrosine kinase ; Biochemistry ; Stereochemistry ; Cancer research ; Signal transduction ; Biology Quinazolinone synthesis and applications ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Huayu Zhang | Lei Xue | Jianquan Li | Qingyu Ma
Source: Polymers (article, 2020-03-17)
Field: Materials Science — Polymers and Plastics

Hyperbranched Polycarbosiloxanes: Synthesis by Piers-Rubinsztajn Reaction and Application as Precursors to Magnetoceramics Silicon-containing hyperbranched polymers (Si-HBPs) have drawn much attention due to their promising applications. However, the construction of Si-HBPs, especially those containing functional aromatic units in the branched backbones by the simple and efficient Piers-Rubinsztajn (P-R) reaction, has been rarely developed. Herein, a series of novel hyperbranched polycarbosiloxanes were prepared by the P-R reactions of methyl-, or phenyl-triethoxylsilane and three Si-H containing aromatic monomers, including 1,4-bis(dimethylsilyl)benzene, 4,4'-bis(dimethylsilyl)-1,1'-biphenyl and 1,1'-bis(dimethylsilyl)ferrocene, using B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub> as the catalyst for 0.5 h at room temperature. Their structures were fully characterized by Fourier transform infrared spectroscopy, <sup>1</sup>H NMR, <sup>13</sup>C NMR, and <sup>29</sup>Si NMR. The molecular weights were determined by gel permeation chromatography. The degrees of branching of these polymers were 0.69-0.89, which were calculated based on the quantitative <sup>29</sup>Si NMR spectroscopy. For applications, the ferrocene-linked Si-HBP can be used as precursors to produce functional ceramics with good magnetizability after pyrolysis at elevated temperature. Materials science ; Polymer science ; Chemistry Dendrimers and Hyperbranched Polymers ; Conducting polymers and applications ; Synthesis and properties of polymers
Authors: Dorin Copaci | Jorge Muñoz | I. González | Concepción A. Monje | Luís Moreno
Source: IEEE Access (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

SMA-Driven Soft Robotic Neck: Design, Control and Validation Replicating the behavior and movement of living organisms to develop robots which are better adapted to the human natural environment is a major area of interest today. Soft device development is one of the most promising and innovative technological fields to meet this challenge. However, soft technology lacks of suitable actuators, and therefore, development and integration of soft actuators is a priority. This article presents the development and control of a soft robotic neck which is actuated by a flexible Shape Memory Alloy (SMA)-based actuator. The proposed neck has two degrees of freedom that allow movements of inclination and orientation, thus approaching the actual movement of the human neck. The platform we have developed may be considered a real soft robotic device since, due to its flexible SMA-based actuator, it has much fewer rigid parts compared to similar platforms. Weight and motion noise have also been considerably reduced due to the lack of gear boxes, housing and bearings, which are commonly used in conventional actuators to reduce velocity and increase torque. Actuator ; SMA* ; Computer science ; Torque ; Robot ; Shape-memory alloy ; Motion control ; Mechanical engineering ; Control engineering ; Simulation ; Engineering ; Artificial intelligence ; Physics Shape Memory Alloy Transformations ; Soft Robotics and Applications ; Advanced Materials and Mechanics
Authors: Rafał Kozera | Bartłomiej Przybyszewski | Zuzanna D. Krawczyk | Anna Boczkowska | Bogna Sztorch | Robert E. Przekop | R. Barbucha | Mateusz Tański | Xabier García‐Casas | Ana Borrás
Source: Processes (article, 2020-12-12)
Field: Materials Science — Surfaces, Coatings and Films

Hydrophobic and Anti-Icing Behavior of UV-Laser-Treated Polyester Resin-Based Gelcoats Ice accumulation on wind turbine blades due to the impact of supercooled water droplets can be reduced by the application of surfaces with anti-icing properties. Hydrophobic surfaces are considered as a promising solution because of their water repellent behavior. In recent years, short-pulsed laser technologies have been developed as an efficient technique to modify the surface properties of materials. However, the anti-icing properties of such surfaces have not yet been validated. In this work, a hybrid modification of polyester resin-based gelcoats was adopted. Laser patterning (LP) was used to produce periodic surface structures on modified unsaturated polyester resin (UPR) substrates. One of the innovations of this research is the utilization of novel purpose-made chemical modifiers for gelcoats. The implementation of linear polymethylhydrosiloxane (PMHS) as a building block is a key improvement in terms of durability and functionality of the coating, since there is an option of introducing not only groups bonding in the polyester into one molecule, but also groups that increase hydrophobicity. The other novelty is a successfully conducted experiment combining such chemical modification with laser texturization of the surface. The influence of the laser energy, pattern shape, and spatial periods on the topographical characteristics and hydrophobicity as well as the anti-icing properties of the produced surfaces were investigated. To characterize the surface topography of the produced structures, scanning electron microscopy (SEM) and profilometer were utilized. Measurements of the wettability parameters (static contact angle and contact angle hysteresis) on the treated surfaces allowed the identification of the influence of wetting behavior and laser parameters on the investigated materials. Anti-icing properties were characterized by ice adhesion (IA) and freezing delay time (FDT) tests. It was found that hybrid modification of unsaturated polyester resin by chemical modifiers and laser treatment increased the hydrophobic and anti-icing properties of polyester gelcoats. Contact angle ; Materials science ; Polyester ; Wetting ; Composite material ; Profilometer ; Coating ; Scanning electron microscope ; Laser ; Surface energy ; Hydrophobe ; Surface finish ; Chemical engineering ; Optics Surface Modification and Superhydrophobicity ; Icing and De-icing Technologies ; Adhesion, Friction, and Surface Interactions
Authors: Samantha L. Flores‐López | Luis A. Ramírez-Montoya | M.D. Casal | Miguel A. Montes‐Morán | J.Á. Menéndez | Ana Arenillas
Source: Carbon (article, 2020-09-29)
Field: Chemistry — Spectroscopy

Tortuosity of the porous structure of carbon gels Tortuosity ; Porosity ; Chemical engineering ; Polymerization ; Resorcinol ; Methanol ; Materials science ; Carbon fibers ; Permeability (electromagnetism) ; Formaldehyde ; Polymer ; Porous medium ; Chemistry ; Membrane ; Composite material ; Organic chemistry Aerogels and thermal insulation ; Pickering emulsions and particle stabilization ; Mesoporous Materials and Catalysis
Authors: Vũ Thị Hằng | Young‐Min Chung
Source: Korean Journal of Chemical Engineering (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Direct synthesis of H2O2 over Pd/C catalysts prepared by the incipient wetness impregnation method: Effect of heat treatment on catalytic activity Catalysis ; Calcination ; Incipient wetness impregnation ; Selectivity ; Chemistry ; Decomposition ; Metal ; Inorganic chemistry ; Hydrogen peroxide ; Palladium ; Nanoparticle ; Chemical engineering ; Materials science ; Nanotechnology ; Organic chemistry Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques
Authors: Sheng Zhang | Nan Shen | Jiangwei Zhang | Fang Xu | Jin Zhang | Jiamin Tang | Dengwei Hu | Bing Yin | Sanping Chen
Source: Dalton Transactions (article, 2020-11-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Solvent responses and substituent effects upon magnetic properties of mononuclear Dy<sup>III</sup> compounds Solvent responsive magnets comprise a class of molecule-based materials where lattice solvent driven structural transformation leads to the switching of magnetic properties. Herein, we present a special type of magnet where single-crystal to single-crystal (SCSC) transformations within mononuclear DyIII compounds result in the switching of DyIII single-molecule magnets (SMMs). This structural transformation involves lattice solvents which leads to significant changes in the color and magnetic properties. Additionally, the relaxation dynamics of mononuclear DyIII compounds are perceptibly fine-tuned by the modification of β-diketonate ligands. The uniaxial magnetic anisotropies, magneto-structural correlations and the relaxation mechanism were investigated by magnetic studies and ab initio calculations. These experimental and theoretical studies indicate that compound 2 exhibits the best magnetic properties in compounds 1-4. The experimental observation is supported by the theoretical prediction of QTM time (τZeeQTM) as theτZeeQTM of 2 is remarkably longer than those of the other three compounds by an order of magnitude. This means that, compared with 1, 3, and 4, the magnetic relaxation of 2 is significantly slower. Meanwhile, 2 has the largest value of axial ESP (the axial electrostatic potential), which supports the smallest gXY value in these compounds, resulting in better SMM properties. The present results offer a systematic synthesis regulation to change the magnetization dynamics and further understand magneto-structural correlations for DyIII SMMs. Substituent ; Solvent ; Chemistry ; Solvent effects ; Medicinal chemistry ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organic and Molecular Conductors Research
Authors: Abrar Habib | Melissa E. King | Leila L. Etemad | Max E. Distler | Katherine H. Morrissey | Michelle L. Personick
Source: The Journal of Physical Chemistry C (article, 2020-03-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmon-Mediated Synthesis of Hybrid Silver–Platinum Nanostructures Fine-tuning of metal ion reduction kinetics is crucial to the successful synthesis of designer bimetallic nanomaterials with well-defined morphologies and tailored localization of the constituent elements for use in catalysis, sensing, and other applications. However, achieving desired reduction kinetics can be challenging within the restrictions of available reducing agents, seed particle stability, metal ion solubility, and competing chemical processes such as galvanic exchange. Herein, we report the plasmon-assisted reduction of Pt ions onto Ag cores by using visible light illumination to accelerate the oxidation kinetics of a weak reducing agent, trisodium citrate. Using this approach, we are able to synthesize both core–shell and core–satellite structures composed of a plasmonic Ag core and a poorly plasmonic Pt shell or satellites. The controlled formation of these hybrid structures relies on the plasmon-mediated enhancement of the Pt ion reduction rate into a range where, under standard thermal conditions, reduction with citrate is too slow and reduction using even low concentrations of a slightly stronger reducing agent is too fast. This work expands the scope of citrate-assisted plasmon-mediated synthesis to metals other than Ag, opening possibilities for using plasmon-enhanced reduction by citrate as a more generalizable synthetic tool. Plasmon ; Bimetallic strip ; Trisodium citrate ; Materials science ; Nanotechnology ; Nanomaterials ; Reducing agent ; Nanostructure ; Chemistry ; Metal ; Inorganic chemistry ; Chemical engineering ; Optoelectronics ; Nuclear chemistry ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions ; Copper-based nanomaterials and applications
Authors: Il‐Kwon Oh | Li Zeng | Jae‐Eun Kim | Jongseo Park | Kangsik Kim | Hyunsoo Lee | Seunggi Seo | Mohammad Rizwan Khan | Sangmo Kim | Chung Wung Park | Junghoon Lee | Bonggeun Shong | Zonghoon Lee | Stacey F. Bent | Hyungjun Kim | Jeong Young Park | Han‐Bo‐Ram Lee
Source: ACS Nano (article, 2020-01-13)
Field: Materials Science — Materials Chemistry

Surface Energy Change of Atomic-Scale Metal Oxide Thin Films by Phase Transformation Fine-tuning of the surface free energy (SFE) of a solid material facilitates its use in a wide range of applications requiring precise control of the ubiquitous presence of liquid on the surface. In this study, we found that the SFE of rare-earth oxide (REO) thin films deposited by atomic layer deposition (ALD) gradually decreased with increasing film thickness; however, these changes could not be understood by classical interaction models. Herein, the mechanism underlying the aforesaid decrease was systematically studied by measuring contact angles, surface potential, adhesion force, crystalline structures, chemical compositions, and morphologies of the REO films. A growth mode of the REO films was observed: layer-by-layer growth at the initial stage with an amorphous phase and subsequent crystalline island growth, accompanied by a change in the crystalline structure and orientation that affects the SFE. The portion of the surface crystalline facets terminated with (222) and (440) planes evolved with an increase in ALD cycles and film thickness, as an amorphous phase was transformed. Based on this information, we demonstrated an SFE-tuned liquid tweezer with selectivity to target liquid droplets. We believe that the results of this fundamental and practical study, with excellent selectivity to liquids, will have significant impacts on coating technology. Amorphous solid ; Materials science ; Surface energy ; Oxide ; Phase (matter) ; Thin film ; Layer (electronics) ; Coating ; Deposition (geology) ; Atomic layer deposition ; Nanotechnology ; Chemical engineering ; Atomic units ; Chemical physics ; Composite material ; Crystallography ; Chemistry ; Metallurgy ; Organic chemistry Electronic and Structural Properties of Oxides ; Catalytic Processes in Materials Science ; Semiconductor materials and devices
Authors: Ioanna Ioannou | Panagiotis S. Ioannou | A. Delimitis | Yaniv Gelbstein | J. Giapintzakis | Theodora Kyratsi
Source: Journal of Alloys and Compounds (article, 2020-12-16)
Field: Materials Science — Materials Chemistry

High thermoelectric performance of p-type half-Heusler (Hf,Ti)Co(Sb,Sn) solid solutions fabricated by mechanical alloying Thermoelectric effect ; Materials science ; Thermoelectric materials ; Solid solution ; Ball mill ; Hot pressing ; Metallurgy ; Thermal conductivity ; Chemical engineering ; Composite material ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Heusler alloys: electronic and magnetic properties ; Chalcogenide Semiconductor Thin Films
Authors: Wei Ji | Chengqian Yuan | Fang Wang | Jinying Liu | Minggao Qin | Xuehai Yan | Chuanliang Feng
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2020-03-23)
Field: Materials Science — Biomaterials

Deciphering the structure-property relationship in coumarin-based supramolecular organogel materials Supramolecular chemistry ; Pyridine ; Alkyl ; Coumarin ; Chemistry ; Self-assembly ; Hydrogen bond ; Supramolecular assembly ; Fluorescence ; Materials science ; Combinatorial chemistry ; Organic chemistry ; Molecule Supramolecular Self-Assembly in Materials ; Lipid Membrane Structure and Behavior ; Polydiacetylene-based materials and applications
Authors: Lakshmi Kunhikrishnan | Revathi Shanmugham
Source: Journal of Materials Science Materials in Electronics (article, 2020-10-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A facile route to synthesize CuO sphere-like nanostructures for supercapacitor electrode application Materials science ; Nanostructure ; Thermogravimetric analysis ; Supercapacitor ; Horizontal scan rate ; Electrolyte ; Capacitance ; Scanning electron microscope ; Fourier transform infrared spectroscopy ; Chemical engineering ; Ammonium bromide ; Electrochemistry ; Electrode ; Nanotechnology ; Cyclic voltammetry ; Chemistry ; Physical chemistry ; Composite material Supercapacitor Materials and Fabrication ; Copper-based nanomaterials and applications ; Advanced battery technologies research
Authors: Mohannad Aljarrah | Mohammad Al-Harahsheh | Muna Alrebaki | Mohannad Mayyas
Source: Journal of Environmental Management (article, 2020-06-30)
Field: Chemistry — Inorganic Chemistry

Concentrative isolation of uranium traces in aqueous solutions via resurfaced-magnetic carbon nanotube suspension Aqueous solution ; Uranium ; Sorption ; Carbon nanotube ; Ion exchange ; Metal ions in aqueous solution ; Chemical engineering ; Ionic bonding ; Ionic strength ; Metal ; Nanotechnology ; Materials science ; Nanomaterials ; Chemistry ; Ion ; Adsorption ; Organic chemistry ; Metallurgy Radioactive element chemistry and processing ; Electrochemical Analysis and Applications ; Extraction and Separation Processes
Authors: Takanori Nagami | Hajime MIYAMOTO | Wataru Yoshida | K. Okada | Takayoshi Tonami | Masayoshi Nakano
Source: The Journal of Physical Chemistry A (article, 2020-07-29)
Field: Chemistry — Organic Chemistry

Theoretical Molecular Design of Phenanthrenes for Singlet Fission by Diazadibora-Substitution Based on the valence configuration interaction (VCI) model and quantum chemical calculations, we theoretically investigate the potential of diazadibora-substituted phenanthrenes [(BN)2-phenanthrenes] as novel singlet fission (SF) chromophores. (BN)2-substitution to phenanthrene is performed to exhibit a captodative effect, which is found to enhance both diradical character and exchange integral. These enhanced parameters induced by (BN)2-substitution are shown to bring energetically favorable SF with high triplet excitation energies. In order to reveal the relationship between diradical character and positions replaced by (BN)2, analyses based on the VCI model, odd-electron density, and resonance structures are conducted. Accordingly, a concrete design principle, which is inherent in and is understandable from the topology of (BN)2-phenanthrene, is presented. Furthermore, design strategies to fine-tuning of the diradical character are newly demonstrated based on the additional introduction of π-donor and π-acceptor. The present results provide feasible candidate molecules and novel design strategies toward the discovery of bright SF chromophores for the application to efficient organic solar cells. Phenanthrenes ; Diradical ; Singlet fission ; Chromophore ; Chemistry ; Singlet state ; Computational chemistry ; Substitution (logic) ; Molecule ; Chemical physics ; Density functional theory ; Photochemistry ; Phenanthrene ; Physics ; Triplet state ; Atomic physics ; Organic chemistry ; Computer science Synthesis and Properties of Aromatic Compounds ; Perovskite Materials and Applications ; Advanced Chemical Physics Studies
Authors: Joydev Acharya | Pankaj Kalita | Vadapalli Chandrasekhar
Source: Magnetochemistry (article, 2020-12-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-Coordinate Mononuclear Ln(III) Complexes: Synthetic Strategies and Magnetic Properties Single-molecule magnets involving monometallic 4f complexes have been investigated extensively in last two decades to understand the factors that govern the slow magnetization relaxation behavior in these complexes and to establish a magneto-structural correlation. The prime goal in this direction is to suppress the temperature independent quantum tunneling of magnetization (QTM) effect via fine-tuning the coordination geometry/microenvironment. Among the various coordination geometries that have been pursued, complexes containing high coordination number around Ln(III) are sparse. Herein, we present a summary of the various synthetic strategies that were used for the assembly of 10- and 12-coordinated Ln(III) complexes. The magnetic properties of such complexes are also described. Magnetization ; Relaxation (psychology) ; Magnet ; Chemical physics ; Chemistry ; Quantum tunnelling ; Coordination geometry ; Crystallography ; Condensed matter physics ; Molecule ; Nanotechnology ; Materials science ; Physics ; Magnetic field ; Quantum mechanics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organic and Molecular Conductors Research