jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Giovanni Sacco | Simon Stammwitz | Laura Belvisi | Luca Pignataro | Alberto Dal Corso | Cesare Gennari
Source: European Journal of Organic Chemistry (article, 2021-02-26)
Field: Chemistry — Organic Chemistry

Functionalized 2‐Hydroxybenzaldehyde‐PEG Modules as Portable Tags for the Engagement of Protein Lysine ϵ‐Amino Groups Abstract The formation of reversible‐covalent interactions between a small‐molecule ligand and its protein target is emerging as a general strategy to design binders with increased affinity. In this context, 2‐hydroxybenzaldehyde (2HB) has been recently proposed as suitable electrophilic tag to engage primary amines, such as the ϵ‐amino group of lysine residues, in remarkably stable imines. Lys residues are often expressed in high amounts on protein surfaces and in the proximity of ligand binding sites, and a fine‐tuning of the chemical connection between the ligand and 2HB is fundamental for the affinity gain. Herein we report the synthesis of four 2HB tags functionalized with a short polyethylene glycol (PEG) spacer and a suitable reactive ‘handle’ (alkyne, azide, carboxylic acid and amine, respectively) for their conjugation to virtually any type of small molecule ligand. Chemistry ; Lysine ; Ligand (biochemistry) ; Polyethylene glycol ; Electrophile ; Covalent bond ; Combinatorial chemistry ; Amine gas treating ; PEG ratio ; Context (archaeology) ; Small molecule ; Amino acid ; Azide ; Molecule ; Stereochemistry ; Organic chemistry ; Biochemistry ; Receptor Click Chemistry and Applications ; Monoclonal and Polyclonal Antibodies Research ; Peptidase Inhibition and Analysis
Authors: Xiaofeng Zhu | Guan‐Wen Yang | Rui Xie | Guang‐Peng Wu
Source: Angewandte Chemie (article, 2021-12-06)
Field: Materials Science — Polymers and Plastics

One‐Pot Construction of Sulfur‐Rich Thermoplastic Elastomers Enabled by Metal‐Free Self‐Switchable Catalysis and Air‐Assisted Coupling Abstract Construction of well‐defined sulfur‐rich macromolecules in a facile manner is an interesting but challenging topic. Herein, we disclose how to readily construct well‐defined triblock sulfur‐rich thermoplastic elastomers via a self‐switchable isothiocyanate/episulfide copolymerization and air‐assisted oxidative coupling strategy. During self‐switchable polymerization, alternating copolymerization of isothiocyanate and episulfide occurs initially due to the lower energy barrier for isothiocyanate insertion with respect to successive episulfide ring‐opening. After exhaustion of isothiocyanate, ring‐opening polymerization of episulfide begins, providing diblock polymers. Subsequent exposure of the reaction to air leads to a transformation of diblock copolymers into triblock thermoplastic elastomers. This protocol can be extended to diverse isothiocyanates and episulfides, allowing fine‐tuning of the performance of the produced sulfur‐rich thermoplastic elastomers. Thermoplastic elastomer ; Copolymer ; Polymerization ; Isothiocyanate ; Elastomer ; Sulfur ; Polymer chemistry ; Materials science ; Macromolecule ; Chemistry ; Polymer ; Organic chemistry Polymer composites and self-healing ; Carbon dioxide utilization in catalysis ; biodegradable polymer synthesis and properties
Authors: Miroslav Hennel | Ladislav Galdun | T. Ryba | R. Varga
Source: Journal of Magnetism and Magnetic Materials (article, 2021-09-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Study of martensitic transition temperature on NiFeGaX Heusler glass-coated microwires doped by X = B, Al, Ga, in Materials science ; Curie temperature ; Doping ; Electrical resistivity and conductivity ; Condensed matter physics ; Magnetic refrigeration ; Diffusionless transformation ; Atmospheric temperature range ; Alloy ; Ferromagnetism ; Magnetic field ; Thermodynamics ; Martensite ; Magnetization ; Metallurgy ; Microstructure ; Optoelectronics Heusler alloys: electronic and magnetic properties ; Shape Memory Alloy Transformations ; Magnetic and transport properties of perovskites and related materials
Authors: Chad H. Michael | Mat­thias Zeller | Curtis M. Zaleski
Source: Journal of Chemical Crystallography (article, 2021-02-02)
Field: Chemistry — Inorganic Chemistry

Syntheses and Crystal Structures of a Series of Dysprosium–Manganese–Sodium 12-Metallacrown-4 Compounds with Halogenated Benzoate Bridging Anions Chemistry ; Oxime ; Manganese ; Crystal structure ; Molecule ; Crystallography ; Carboxylate ; Ion ; Ring (chemistry) ; Dysprosium ; Medicinal chemistry ; Inorganic chemistry ; Stereochemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes
Authors: Marco Giordano | Giacomo Renno | Pierluigi Quagliotto | Claudia Barolo | Giancarlo Cravotto | Andréa Fin | Guido Viscardi
Source: Current Organic Chemistry (article, 2021-06-29)
Field: Chemistry — Organic Chemistry

Solid-Phase Synthesis of Asymmetric Cyanine Dyes Cyanine Dyes (CD) are a functional class of organic molecules used in several applications ranging from photography to bioimaging. Most well-known features of CDs reside on high molar extinction coefficients up to 105 L mol-1cm-1 and on the absorption spectra, ranging from 500 to 1000 nm, which can be fine-tuned both by extending the length of the central methylene bridge or by modulating the terminal heterocycles. In the last decades, new synthetic methodologies, namely microwave-assisted and the solid-phase procedure, have been developed to overcome the limitation of the classical synthetic protocols. While the microwave approach usually reduces the exposure time of the reagents and products to thermal degradation, the solid-phase methodology allows easier synthetic protocols, which are translated into higher yields and simpler products purification. In the present review, a comprehensive analysis of the solid-phase methods for the synthesis of asymmetrical CDs is discussed, with a critical evaluation of the difference among the currently available solid-state approaches. Cyanine ; Chemistry ; Combinatorial chemistry ; Reagent ; Solid-phase synthesis ; Solid-state ; Phase (matter) ; Microwave ; Absorption (acoustics) ; Ranging ; Nanotechnology ; Organic chemistry ; Physical chemistry ; Telecommunications ; Optics ; Computer science ; Fluorescence ; Materials science Click Chemistry and Applications ; Photodynamic Therapy Research Studies ; Advanced biosensing and bioanalysis techniques
Authors: M. Irshad Ahamed | Mansoor Ahamed | R. Muthaiyan
Source: International Review of Applied Sciences and Engineering (article, 2021-08-25)
Field: Materials Science — Materials Chemistry

Modelling of density of states and energy level of chalcogenide quantum dots Abstract Quantum dots (QDs) or semiconductor nanocrystals are luminous materials with unique optical properties that can be fine-tuned by varying the size of the material. Chalcogenide QDs show strong quantum confinements effects owing to the fact that the exciton Bohr radius is much larger than the particle size, and tunable energy bandgap leads to widespread technological interest in near-infrared optical devices. In this communication, one dimensional Cu 2 SnS 3 and PbSe x S 1-x QDs is modeled by a particle in a box model which was used to compute energies and density of states. The density of states and the energy level of QDs are determined as a function of the strengths of the potential walls of the inner box. The results exhibit that the density of states decreases exponentially with an increase in the energy level of QDs. The density of states at lower energy levels is more significant than what is observed in higher energy levels. Quantum dot ; Bohr radius ; Chalcogenide ; Density of states ; Band gap ; Potential well ; RADIUS ; Materials science ; Exciton ; Nanocrystal ; Condensed matter physics ; Semiconductor ; Optoelectronics ; Molecular physics ; Nanotechnology ; Physics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; 2D Materials and Applications
Authors: Zhao Li | Jianfu Ding | François Lapointe | Patrick R. L. Malenfant
Source: Journal of Materials Science Materials in Electronics (article, 2021-09-01)
Field: Materials Science — Materials Chemistry

Efficient charge carrier control on single walled carbon nanotube thin film transistors using water soluble polymer coatings Materials science ; Thin-film transistor ; Carbon nanotube ; Ambipolar diffusion ; Nanotechnology ; Optoelectronics ; Coating ; Aqueous solution ; Transistor ; Dopant ; Chemical engineering ; Voltage ; Layer (electronics) ; Electrical engineering ; Organic chemistry ; Doping ; Chemistry ; Plasma Carbon Nanotubes in Composites ; Advanced Sensor and Energy Harvesting Materials ; Organic Electronics and Photovoltaics
Authors: Angelene Hannah Jebarani D. | N Gobi | T. Devasena
Source: Materials Research Express (article, 2021-07-14)
Field: Materials Science — Materials Chemistry

Structural elucidation of Multi-walled Carbon Nanotube—Diferuloylmethane Conjugate: a pre-requisite for validating applications in water purification Abstract Carbon nanotubes (CNTs) with its exceptional properties are considered a material of choice for use in various water treatment processes. The functionalization of the CNTs helps fine-tune its properties to achieve desired performances and/or overcome the limitations in processabilty to satisfy the requirements as per the application. Diferuloylmethane (DFM), a plant derived polyphenolic diarylheptanoid is a bioactive compound intriguingly exploited for use in environmental remediation. In this paper we report the functionalization of CNTs with DFM to craft a novel carbon conjugate suitable for use as reinforcement in membrane fabrication. The experimental results showed that the prepared conjugate retained the integrity of nanotube structure on functionalization and also showed lesser agglomeration in comparison to the pristine nanotubes. The formation of conjugate was further confirmed by the changes in functionalities of DFM. The thermal and colloidal stability of the conjugate have also been reported. The prepared conjugate with synchronized properties of the individual constituents is proposed to be an ideal option for enhancing the performance of membranes used in water treatment processes. Conjugate ; Surface modification ; Carbon nanotube ; Materials science ; Nanotechnology ; Chemical engineering ; Membrane ; Chemistry Carbon Nanotubes in Composites ; Nanopore and Nanochannel Transport Studies ; Supercapacitor Materials and Fabrication
Authors: Meshal Alzaid | Muhammad Zahir Iqbal | Syed Shabhi Haider | Sana Zakar | Sana Khan | C. Bilel | W. S. Mohamed | N. M. A. Hadia | Fai Alsalh
Source: Applied Physics A (article, 2021-05-21)
Field: Materials Science — Materials Chemistry

Charge carrier modulation in dual-gated graphene field effect transistor using honey as polar organic gate dielectric Graphene ; Materials science ; Optoelectronics ; Dielectric ; Gate dielectric ; Transistor ; Modulation (music) ; Field-effect transistor ; Voltage ; Electron mobility ; Nanotechnology ; Charge carrier ; Electrical engineering ; Physics ; Engineering Graphene research and applications ; Molecular Junctions and Nanostructures ; 2D Materials and Applications
Authors: Maite Nößler | David Hunger | Felix Reichert | Mario Winkler | Marc Reimann | Johannes E. M. N. Klein | Simon Suhr | Lisa Suntrup | Julia Beerhues | Martin Kaupp | Joris van Slageren | Biprajit Sarkar
Source: Dalton Transactions (article, 2021-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spin-state control of cobalt(<scp>ii</scp>) and iron(<scp>ii</scp>) complexes with click-derived tripodal ligands through non-covalent and fluorine-specific interactions The fine-tuning of intermolecular or intramolecular non-covalent interactions (NCIs) and thus the precise synthesis of metal complexes in which the spin states can be controlled by NCIs remains challenging, even though several such complexes have been intensively studied. In this regard, we present mononuclear cobalt(II) and iron(II) complexes with "click"-derived tripodal ligands that contain fluorinated benzyl substituents in the secondary coordination sphere. The complexes were co-crystallized with different solvent molecules to decipher the effect of the crystallized solvents on NCIs, and on the spin state of the metal ion. Additionally, the fluorine-specific interactions in the secondary coordination sphere were examined. We present a first structure-property correlation between the nature of interaction of the (per)fluorinated aromatic substituents on the ligand periphery, and the spin state of the metal complexes. In particular, the TF<sub>5</sub>TA containing ligand show interesting stacking motifs depending on the used solvent, and these interactions have an influence on the spin state of the cobalt(II) complexes. Furthermore, the iron(II) complex thereof, Fe(TF<sub>5</sub>TA)<sub>2</sub>(BF<sub>4</sub>)<sub>2</sub>·2EtOH displays spin crossover (SCO). Chemistry ; Cobalt ; Covalent bond ; Ligand (biochemistry) ; Coordination sphere ; Metal ; Coordination complex ; Intramolecular force ; Crystallography ; Spin states ; Stacking ; Stereochemistry ; Inorganic chemistry ; Organic chemistry Magnetism in coordination complexes ; Metal complexes synthesis and properties ; Lanthanide and Transition Metal Complexes
Authors: Petros V. Perdikoulis | Ioannis K. Giannopoulos | Efstathios E. Theotokoglou
Source: Aircraft Engineering and Aerospace Technology (article, 2021-02-25)
Field: Materials Science — Materials Chemistry

Bird strike virtual testing for preliminary airframe design Purpose The purpose of this paper is to use numerical methods early in the airframe design process and access the structural performance of wing leading edge devices made of different materials and design details, under bird strike events. Design/methodology/approach Explicit finite element analysis was used to numerically model bird strike events. Findings Structural performance charts related to materials and general design details were drawn to explore the design space dictated by the current applicable airworthiness requirements. Practical implications This paper makes use of the current capability in the numerical tools available for structural simulations and exposes the existing limitations in the terms of material modelling, material properties and fracture simulation using continuum damage mechanics. Such results will always be in the need of fine-tuning with experimental testing, yet the tools can shed some light very early in the design process in a relative inexpensive manner, especially for design details down selection like materials to use, structural thicknesses and even design arrangements. Originality/value Bird strike simulations have been successfully used on aircraft design, mainly at the manufactured articles design validation, testing and certification. This paper presents a hypothetical early design case study of leading edge devices for appropriate material and skin thickness down selection. Airframe ; Airworthiness ; Engineering design process ; Engineering ; Design tool ; Design process ; Process (computing) ; Certification ; Material selection ; Airplane ; Finite element method ; Enhanced Data Rates for GSM Evolution ; Mechanical engineering ; Systems engineering ; Computer science ; Structural engineering ; Aerospace engineering ; Work in process High-Velocity Impact and Material Behavior ; Metal Forming Simulation Techniques ; Fatigue and fracture mechanics
Authors: Margot Jacquet | Małgorzata Kiliszek | Silvio Osella | Miriam Izzo | Jarosław Sar | Ersan Harputlu | Cumhur Gökhan Ünlü | Bartosz Trzaskowski | Kasım Ocakoğlu | Joanna Kargul
Source: RSC Advances (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Molecular mechanism of direct electron transfer in the robust cytochrome-functionalised graphene nanosystem Construction of green nanodevices characterised by excellent long-term performance remains high priority in biotechnology and medicine. Tight electronic coupling of proteins to electrodes is essential for efficient direct electron transfer (DET) across the bio-organic interface. Rational modulation of this coupling depends on in-depth understanding of the intricate properties of interfacial DET. Here, we dissect the molecular mechanism of DET in a hybrid nanodevice in which a model electroactive protein, cytochrome <i>c</i> <sub>553</sub> (cyt <i>c</i> <sub>553</sub>), naturally interacting with photosystem I, was interfaced with single layer graphene (SLG) <i>via</i> the conductive self-assembled monolayer (SAM) formed by pyrene-nitrilotriacetic acid (pyr-NTA) molecules chelated to transition metal redox centers. We demonstrate that efficient DET occurs between graphene and cyt <i>c</i> <sub>553</sub> whose kinetics and directionality depends on the metal incorporated into the bio-organic interface: Co enhances the cathodic current from SLG to haem, whereas Ni exerts the opposite effect. QM/MM simulations yield the mechanistic model of interfacial DET based on either tunnelling or hopping of electrons between graphene, pyr-NTA-M<sup>2+</sup> SAM and cyt <i>c</i> <sub>553</sub> depending on the metal in SAM. Considerably different electronic configurations were identified for the interfacial metal redox centers: a closed-shell system for Ni and a radical system for the Co with altered occupancy of HOMO/LUMO levels. The feasibility of fine-tuning the electronic properties of the bio-molecular SAM upon incorporation of various metal centers paves the way for the rational design of the optimal molecular interface between abiotic and biotic components of the viable green hybrid devices, <i>e.g.</i> solar cells, optoelectronic nanosystems and solar-to-fuel assemblies. Graphene ; Electron transfer ; Mechanism (biology) ; Chemistry ; Cytochrome ; Electron ; Cytochrome c ; Chemical physics ; Nanotechnology ; Materials science ; Photochemistry ; Physics ; Biochemistry ; Mitochondrion ; Quantum mechanics Graphene research and applications ; Molecular Junctions and Nanostructures ; Fullerene Chemistry and Applications
Authors: R. Verma | S. S. Modak | Uday Deshpande | S. N. Kane
Source: AIP conference proceedings (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Compositional dependence of structural properties and bandgap of Mg-Co spinel nanoferrite Compositional dependence of structural properties, bandgap energy of sol-gel auto-combustion synthesized Mg1- xCoxFe2O4 (x = 0.0 – 1.0) spinel nano ferrites is studied by XRD (X-ray diffraction), Ultraviolet-visible (Uv-Vis) spectroscopy. Formation of spinel nano ferrire with grain diameter: 33.5 - 41.1 nm is confirmed by XRD measurements, which also shows presence of small amount of α-Fe2O3 phase. Increasing Co-content: a) increases x-ray density, crystallite size (range between 33.5−51.1 nm), and shows expansion of unit cell, b) shows linear increase of specific surface area, considerable variation in both strain, dislocation density, c) modifies the cationic distribution with Mg2+, Co2+, Fe3+ ions reside on both on A, B sites, and shows increase of Co2+, Fe3+ population via a simultaneous decrease of Mg2+ population at B−site, plays a key-role in determining Néel magnetic moment, d) displays higher degree of inversion (range between 0.55 - 0.95), and reveal higher disorder due to displacement of oxygen anion, e) affects A-O-A, A-O-B, B-O-B super-exchange interaction, affecting Néel magnetic moment, f) leads to fine tuning of energy bandgap (range between 1.90−2.0 eV), displays exponential decay of energy bandgap with increasing crystallite size, and linear decrease of bandgap with increasing Fe3+ ions on B-site. Bandgap ~ 2eV suggests their potential application as a suitable material for water purification via visible-light assisted photocatalysis for organic pollutants degradation. Crystallite ; Band gap ; Materials science ; Spinel ; Analytical Chemistry (journal) ; Population ; Crystallography ; Optoelectronics ; Chemistry Magnetic Properties and Synthesis of Ferrites ; Multiferroics and related materials ; Iron oxide chemistry and applications
Authors: Sujing Wang | Hong Giang T. Ly | Mohammad Wahiduzzaman | Iurii Dovgaliuk | Antoine Tissot | Guillaume Maurin | Tatjana N. Parac‐Vogt | Christian Serre
Source: Research Square (preprint, 2021-05-07)
Field: Chemistry — Inorganic Chemistry

A Zirconium Metal-Organic Framework with SOC Topological Net for Catalytic Peptide Bond Hydrolysis Abstract The discovery of nanozymes for selective fragmentation of proteins would boost the emerging areas of modern proteomics, however, the development of efficient and reusable artificial catalysts for peptide bond hydrolysis is challenging. Here we report the detailed catalytic properties of a microporous zirconium carboxylate metal-organic framework, MIP-201, in promoting peptide bond hydrolysis in a simple dipeptide, as well as in horse-heart myoglobin (Mb) protein that consists of 153 amino acids. We demonstrate that MIP-201 features an excellent catalytic activity and selectivity, a good tolerance toward reaction conditions covering a wide range of different pH values, and importantly, an exceptional recycling ability associated with easy regeneration process. Taking into account the excellent catalytic performance of MIP-201 and its other advantages such as 6-connected Zr6 cluster active sites, the green, scalable and cost-effective synthesis, and an outstanding chemical and architectural stability, our finding suggests that MIP-201 may be a promising and practical alternative to the current commercially available catalysts for peptide bond hydrolysis. Zirconium ; Hydrolysis ; Catalysis ; Metal-organic framework ; Metal ; Net (polyhedron) ; Chemistry ; Materials science ; Topology (electrical circuits) ; Combinatorial chemistry ; Inorganic chemistry ; Organic chemistry ; Mathematics ; Combinatorics ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Analysis ; Machine Learning in Materials Science
Authors: Marcos Rúa‐Sueiro | Paula Munín‐Cruz | Francisco Reigosa | J.M. Vila | Juan M. Ortigueira
Source:  (article, 2021-01-22)
Field: Chemistry — Organic Chemistry

Synthesis and X-ray Diffraction Study of thiosemicarbazone Palladacycles with dppm Cyclometallated compounds have been extensively studied, in particular those with palladium and platinum. This is because of their possible applications in medicinal chemistry, as anticancer or antimicrobial agents; in some cases, with similar results as cisplatin, carboplatin or oxaliplatin. What is also remarkable is their use as homogeneous catalysts, for example, in cross coupling reactions such as Suzuki&ndash;Miyaura or Mizoroki&ndash;Heck. Herein, we report the synthesis of different thiosemicarbazone ligands, which will be reacted with a palladium or platinum salt, to give the corresponding cyclometallated compounds; in addition, their reactivity with bis(diphenylphosphino)methane (dppm) will be studied. Characterization has been carried out by elemental analysis, IR spectroscopy, 1H and 31P NMR spectroscopy. Additionally, 1c has been studied by X-ray diffraction. Palladium ; Chemistry ; Platinum ; Reactivity (psychology) ; Semicarbazone ; Elemental analysis ; Heck reaction ; Catalysis ; Polymer chemistry ; Organic chemistry Catalytic Cross-Coupling Reactions ; Organometallic Complex Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis