jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xing‐Cai Huang | Jia‐Xin Li | Yongzhi Chen | Wenyan Wang | Rui Xu | Jin‐Xia Tao | Dong Shao | Yi‐Quan Zhang
Source: Chemistry - An Asian Journal (article, 2020-03-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tuning Magnetic Anisotropy in a Class of Co(II) Bis(hexafluoroacetylacetonate) Complexes Abstract Tuning the magnetic anisotropy of metal ions remains highly interesting in the design of improved single‐molecule magnets (SMMs). We herein report synthetic, structural, magnetic, and computational studies of four mononuclear Co II complexes, namely [Co(hfac) 2 (MeCN) 2 ] ( 1 ), [Co(hfac) 2 (Spy) 2 ] ( 2 ), [Co(hfac) 2 (MBIm) 2 ] ( 3 ), and [Co(hfac) 2 (DMF) 2 ] ( 4 ) (MeCN=acetonitrile, hfac=hexafluoroacetylacetone, Spy=4‐styrylpyridine, MbIm=5,6‐dimethylbenzimidazole, DMF=N,N‐dimethylformamide), with distorted octahedral geometry constructed from hexafluoroacetylacetone (hfac) and various axial ligands. By a building block approach, complexes 2 – 4 were synthesized by recrystallization of the starting material of 1 from various ligands containing solution. Magnetic and theoretical studies reveal that 1 – 4 possess large positive D values and relative small E parameters, indicating easy‐plane magnetic anisotropy with significant rhombic anisotropy in 1 – 4 . Dynamic alternative current (ac) magnetic susceptibility measurements indicate that these complexes exhibit slow magnetic relaxation under external fields, suggesting field‐induced single‐ion magnets (SIMs) of 1 – 4 . These results provide a promising platform to achieve fine tuning of magnetic anisotropy through varying the axial ligands based on Co(II) bis(hexafluoroacetylacetonate) complexes. Magnetic anisotropy ; Acetonitrile ; Chemistry ; Anisotropy ; Crystallography ; Octahedral molecular geometry ; Octahedron ; Ion ; Magnet ; Dimethylformamide ; Magnetic field ; Magnetization ; Crystal structure ; Physics ; Solvent ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies
Authors: Adiel Calascibetta | Sara Mattiello | Alessandro Sanzone | Irene Facchinetti | Mauro Sassi | Luca Beverina
Source: Molecules (article, 2020-08-14)
Field: Chemistry — Organic Chemistry

Sustainable Access to π-Conjugated Molecular Materials via Direct (Hetero)Arylation Reactions in Water and under Air Direct (hetero)arylation (DHA) is playing a key role in improving the efficiency and atom economy of C-C cross coupling reactions, so has impacts in pharmaceutical and materials chemistry. Current research focuses on further improving the generality, efficiency and selectivity of the method through careful tuning of the reaction conditions and the catalytic system. Comparatively fewer studies are dedicated to the replacement of the high-boiling-point organic solvents dominating the field and affecting the overall sustainability of the method. We show herein that the use of a 9:1 <i>v</i>/<i>v</i> emulsion of an aqueous Kolliphor 2 wt% solution while having toluene as the reaction medium enables the preparation of relevant examples of thiophene-containing π-conjugated building blocks in high yield and purity. Conjugated system ; Atom economy ; Thiophene ; Catalysis ; Yield (engineering) ; Selectivity ; Coupling reaction ; Aqueous solution ; Boiling ; Toluene ; Boiling point ; Emulsion ; Chemistry ; Materials science ; Combinatorial chemistry ; Chemical engineering ; Polymer ; Organic chemistry ; Engineering Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Covalent Organic Framework Applications
Authors: Eyas Mahmoud
Source: Surfaces (article, 2020-08-24)
Field: Chemistry — Inorganic Chemistry

Evolution of the Design of CH4 Adsorbents In this review, the evolution of paradigm shifts in CH4 adsorbent design are discussed. The criteria used as characteristic of paradigms are first reports, systematic findings, and reports of record CH4 storage or deliverable capacity. Various paradigms were used such as the systematic design of micropore affinity and pore size, functionalization, structure optimization, high throughput in silico screening, advanced material property design which includes flexibility, intrinsic heat management, mesoporosity and ultraporosity, and process condition optimization. Here, the literature is reviewed to elucidate how the approach to CH4 adsorbent design has progressed and provide strategies that could be implemented in the future. Deliverable ; Flexibility (engineering) ; Rational design ; Adsorption ; Microporous material ; Process (computing) ; Computer science ; Process engineering ; Process design ; Biochemical engineering ; Nanotechnology ; Materials science ; Systems engineering ; Engineering ; Chemical engineering ; Process integration ; Chemistry ; Mathematics Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies
Authors: Daniel Aguilera | Nathalie Tanchoux | Mariafrancesca Fochi | Luca Bernardi
Source: European Journal of Organic Chemistry (article, 2020-02-19)
Field: Chemistry — Organic Chemistry

Blue Chemistry. Marine Polysaccharide Biopolymers in Asymmetric Catalysis: Challenges and Opportunities Alginate, chitin (precursor of chitosan), and carrageenan are natural polysaccharides derived from marine sources and available in nearly unlimited amounts. In contrast with other natural polysaccharides (i.e. cellulose), their monomers bear functional groups (amine, carboxylate, sulfate). These functional groups can be used to anchor catalytic species, or even as catalytically active units. In this mini‐review, the utilization of marine polysaccharides in asymmetric catalysis is discussed. Examples include: i) combinations with chiral catalysts, resulting in heterogeneous catalytic systems, and ii) utilization of the biopolymers as chirality inducing elements – serving as chiral ligands or organocatalysts. The reviewed works propose innovative and unconventional utilizations of these renewable materials, providing not only a useful alternative to oil‐based polymers, but also unforeseen and fascinating opportunities in the field of asymmetric catalysis. Polysaccharide ; Catalysis ; Chitin ; Chemistry ; Enantioselective synthesis ; Biopolymer ; Chirality (physics) ; Monomer ; Cellulose ; Organic chemistry ; Nanocellulose ; Polymer ; Combinatorial chemistry ; Chitosan ; Nanotechnology ; Materials science Carbohydrate Chemistry and Synthesis ; Chemical Synthesis and Reactions ; Chemical Synthesis and Analysis
Authors: Panangattukara Prabhakaran Praveen Kumar | Pranjali Yadav | Asifkhan Shanavas | Prakash P. Neelakandan
Source: Materials Chemistry Frontiers (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Aggregation enhances luminescence and photosensitization properties of a hexaiodo-BODIPY The synthesis of a hexaiodinated BODIPY molecule is reported which exhibits excellent photosensitization and luminescence properties in the aggregated state. BODIPY ; Luminescence ; Aggregation-induced emission ; Photochemistry ; Materials science ; Chemistry ; Optoelectronics ; Fluorescence ; Optics ; Physics Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Porphyrin and Phthalocyanine Chemistry
Authors: Miguel Rivera‐Torrente | Matthias Filez | Florian Meirer | Bert M. Weckhuysen
Source: Chemistry - A European Journal (article, 2020-01-20)
Field: Chemistry — Inorganic Chemistry

Multi‐Spectroscopic Interrogation of the Spatial Linker Distribution in Defect‐Engineered Metal–Organic Framework Crystals: The [Cu<sub>3</sub>(btc)<sub>2−<i>x</i></sub>(cydc)<sub><i>x</i></sub>] Showcase In the past few years, defect-engineered metal-organic frameworks (DEMOFs) have been studied due to the plethora of textural, catalytic, or magnetic properties that can be enhanced by carefully introducing defect sites into the crystal lattices of MOFs. In this work, the spatial distribution of two different non-defective and defective linkers, namely 1,3,5-benzenetricarboxylate (BTC) and 5-cyano-1,3-benzenedicarboxylate (CYDC), respectively, has been studied in different DEMOF crystals of the HKUST-1 topology. Raman micro-spectroscopy revealed a nonhomogeneous distribution of defect sites within the [Cu<sub>3</sub> (btc)<sub>2-x</sub> (cydc)<sub>x</sub> ] crystals, with the CYDC linker incorporated into defect-rich or defect-free areas of selected crystals. Additionally, advanced bulk techniques have shed light on the nature of the copper species, which is highly dynamic and directly affects the reactivity of the copper sites, as shown by probe molecule FTIR spectroscopy. Furthermore, electron microscopy revealed the effect of co-crystallizing CYDC and BTC on the crystal size and the formation of mesopores, further corroborated by X-ray scattering analysis. In this way we have demonstrated the necessity of utilizing micro-spectroscopy along with a whole array of bulk spectroscopic techniques to fully describe multicomponent metal-organic frameworks. Metal-organic framework ; Linker ; Materials science ; Spectroscopy ; Copper ; Raman spectroscopy ; Crystal (programming language) ; Crystallography ; Fourier transform infrared spectroscopy ; Molecule ; Infrared spectroscopy ; Chemical physics ; Chemistry ; Chemical engineering ; Physical chemistry ; Optics ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Crystallography and molecular interactions
Authors: Guangfang Grace Li | Zixin Wang | Hui Wang
Source: ChemNanoMat (article, 2020-03-27)
Field: Chemistry — Organic Chemistry

Complementing Nanoscale Galvanic Exchange with Redox Manipulation toward Architectural Control of Multimetallic Hollow Nanostructures Abstract Galvanic exchange occurring within the confinement by nanoparticulate templates provides a unique pathway to controllably transform solid metallic nanoparticles into architecturally more sophisticated multimetallic hollow nanostructures under facile reaction conditions. In this Minireview, we elaborately discuss how the nanoparticle‐templated galvanic exchange can be deliberately coupled with redox manipulation to synthesize a large library of complex multimetallic hollow nanostructures exhibiting precisely tailored architectures and compositions, with a particular emphasis on important mechanistic insights concerning the dynamic interplay among multiple structure‐remodeling processes that synergistically dictate the versatile nanoparticle transforming behaviors during kinetically and regioselectively modulated galvanic exchange reactions. Galvanic cell ; Nanotechnology ; Nanostructure ; Nanoparticle ; Template ; Materials science ; Nanoscopic scale ; Redox ; Metallurgy Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion ; Nanocluster Synthesis and Applications
Authors: Gerald Platzer | Moriz Mayer | Andreas Beier | Sven Brüschweiler | Julian E. Fuchs | Harald Engelhardt | Leonhard Geist | Gerd Bader | Julia Schörghuber | Roman J. Lichtenecker | B. Wolkerstorfer | Dirk Kessler | Darryl B. McConnell | Robert Konrat
Source: Angewandte Chemie (article, 2020-05-18)
Field: Chemistry — Physical and Theoretical Chemistry

PI by NMR: Probing CH–π Interactions in Protein–Ligand Complexes by NMR Spectroscopy Abstract While CH–π interactions with target proteins are crucial determinants for the affinity of arguably every drug molecule, no method exists to directly measure the strength of individual CH–π interactions in drug–protein complexes. Herein, we present a fast and reliable methodology called PI (π interactions) by NMR, which can differentiate the strength of protein–ligand CH–π interactions in solution. By combining selective amino‐acid side‐chain labeling with 1 H‐ 13 C NMR, we are able to identify specific protein protons of side‐chains engaged in CH–π interactions with aromatic ring systems of a ligand, based solely on 1 H chemical‐shift values of the interacting protein aromatic ring protons. The information encoded in the chemical shifts induced by such interactions serves as a proxy for the strength of each individual CH–π interaction. PI by NMR changes the paradigm by which chemists can optimize the potency of drug candidates: direct determination of individual π interactions rather than averaged measures of all interactions. Chemistry ; Chemical shift ; Nuclear magnetic resonance spectroscopy ; Side chain ; Ligand (biochemistry) ; Ring (chemistry) ; Protein ligand ; Drug discovery ; Protein–protein interaction ; Molecule ; Small molecule ; Stereochemistry ; Computational chemistry ; Biochemistry ; Organic chemistry ; Physical chemistry ; Receptor Crystallography and molecular interactions ; Molecular spectroscopy and chirality ; Protein Structure and Dynamics
Authors: Xubin Wang | Bernd Kohl | Frank Röminger | Sven M. Elbert | Michael Mastalerz
Source: Chemistry - A European Journal (article, 2020-07-10)
Field: Chemistry — Organic Chemistry

A Triptycene‐Based Enantiopure Bis(Diazadibenzoanthracene) by a Chirality‐Assisted Synthesis Approach By applying a chirality-assisted synthesis (CAS) approach enantiopure diaminodibromotriptycenes were converted to rigid chiral helical diazadibenzoanthracenes, which show besides pronounced Cotton effects in circular dichroism spectra higher photoluminescence quantum yields as comparable carbacyclic analogues. For the enantiopure building blocks, a protocol was developed allowing the large scale synthesis without the necessity of separation via HPLC. Enantiopure drug ; Triptycene ; Chirality (physics) ; Chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Enantioselective synthesis ; Physics ; Catalysis ; Particle physics Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Synthesis and Properties of Aromatic Compounds
Authors: Cecilia Granados‐Miralles | Adrián Quesada | Matilde Saura‐Múzquiz | H.L. Andersen | J.F. Fernández | Mogens Christensen
Source: Materials Chemistry Frontiers (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Expanding the tunability and applicability of exchange-coupled/decoupled magnetic nanocomposites CoFe<sub>2</sub>O<sub>4</sub>/Co–Fe magnetic composites and the importance of avoiding impurity phases that hinder an effective exchange-coupling between the magnetic phases. Nanocomposite ; Decoupling (probability) ; Monoxide ; Paramagnetism ; Materials science ; Carbon monoxide ; Partial pressure ; Chemical engineering ; Nanotechnology ; Condensed matter physics ; Chemistry ; Catalysis ; Metallurgy ; Organic chemistry ; Physics Magnetic Properties and Synthesis of Ferrites ; Electromagnetic wave absorption materials ; Magnetic Properties of Alloys
Authors: Juan Liu | Ioana Craciun | Andrea Belluati | Dalin Wu | Sandro Sieber | Tomaž Einfalt | Dominik Witzigmann | Mohamed Chami | Jörg Huwyler | Cornelia G. Palivan
Source: Nanoscale (article, 2020-01-01)
Field: Materials Science — Surfaces, Coatings and Films

DNA-directed arrangement of soft synthetic compartments and their behavior <i>in vitro</i> and <i>in vivo</i> DNA has been widely used as a key tether to promote self-organization of super-assemblies with emergent properties. However, control of this process is still challenging for compartment assemblies and to date the resulting assemblies have unstable membranes precluding in vitro and in vivo testing. Here we present our approach to overcome these limitations, by manipulating molecular factors such as compartment membrane composition and DNA surface density, thereby controlling the size and stability of the resulting DNA-linked compartment clusters. The soft, flexible character of the polymer membrane and low number of ssDNA remaining exposed after cluster formation determine the interaction of these clusters with the cell surface. These clusters exhibit in vivo stability and lack of toxicity in a zebrafish model. To display the breadth of therapeutic applications attainable with our system, we encapsulated the medically established enzyme laccase within the inner compartment and demonstrated its activity within the clustered compartments. Most importantly, these clusters can interact selectively with different cell lines, opening a new strategy to modify and expand cellular functions by attaching such pre-organized soft DNA-mediated compartment clusters on cell surfaces for cell engineering or therapeutic applications. In vivo ; In vitro ; DNA ; Membrane ; Polymersome ; Biophysics ; Cell biology ; Chemistry ; Computational biology ; Biology ; Nanotechnology ; Materials science ; Genetics Polymer Surface Interaction Studies ; Advanced biosensing and bioanalysis techniques ; Advanced Polymer Synthesis and Characterization
Authors: Karina van den Broek | Mirco Daniel | Matthias Epple | Jan-Mathis Hein | Hubert Kühn | Stefan Neumann | Andreas Truszkowski | Achim Zielesny
Source: Journal of Cheminformatics (article, 2020-05-01)
Field: Materials Science — Materials Chemistry

MFsim—an open Java all-in-one rich-client simulation environment for mesoscopic simulation MFsim is an open Java all-in-one rich-client computing environment for mesoscopic simulation with Jdpd as its default simulation kernel for Molecular Fragment (Dissipative Particle) Dynamics. The new environment comprises the complete preparation-simulation-evaluation triad of a mesoscopic simulation task and especially enables biomolecular simulation tasks with peptides and proteins. Productive highlights are a SPICES molecular structure editor, a PDB-to-SPICES parser for particle-based peptide/protein representations, a support of polymer definitions, a compartment editor for complex simulation box start configurations, interactive and flexible simulation box views including analytics, simulation movie generation or animated diagrams. As an open project, MFsim allows for customized extensions for different fields of research. Dissipative particle dynamics ; Computer science ; Java ; Mesoscopic physics ; Testbed ; Molecular dynamics ; Modeling and simulation ; Computational science ; Simulation ; Programming language ; World Wide Web ; Chemistry ; Physics Block Copolymer Self-Assembly ; Protein Structure and Dynamics ; Advanced Polymer Synthesis and Characterization
Authors: Pedro Carreira | Fábio Cerejo | Nuno Alves | M.T. Vieira
Source: Materials (article, 2020-10-22)
Field: Materials Science — Materials Chemistry

In Search of the Optimal Conditions to Process Shape Memory Alloys (NiTi) Using Fused Filament Fabrication (FFF) This research was performed so as to investigate the additive manufacturing of NiTi shape memory alloys, which is associated with direct processes, such as selective laser melting. In addition to its expensive production costs, NiTi readily undergoes chemical and phase modifications, mainly as a result of Ni loss during processing as a result of high temperatures. This research explores the potential usefulness of NiTi as well as its limitations using indirect additive processes, such as fused filament fabrication (FFF). The first step was to evaluate the NiTi critical powder volume content (CPVC) needed to process high-quality filaments (via extrusion). A typical 3D printer can build a selected part/system/device layer-by-layer from the filaments, followed by debinding and sintering (SDS), in order to generate a near-net-shape object. The mixing, extruding (filament), printing (shaping), debinding, and sintering steps were extensively studied in order to optimize their parameters. Moreover, for the sintering step, two main targets should be met, namely: the reduction of contamination during the process in order to avoid the formation of secondary phases, and the decrease in sintering temperature, which also contributes to reducing the production costs. This study aims to demonstrate the possibility of using FFF as an additive manufacturing technology for processing NiTi. Nickel titanium ; Materials science ; Fused filament fabrication ; Sintering ; Fabrication ; Protein filament ; Extrusion ; Shape-memory alloy ; 3D printing ; Mixing (physics) ; Process (computing) ; Composite material ; Metallurgy ; Computer science Shape Memory Alloy Transformations ; Additive Manufacturing and 3D Printing Technologies ; Additive Manufacturing Materials and Processes
Authors: Jans Henke | Felix Flicker | Jude Laverock | Jasper van Wezel
Source: SciPost Physics (article, 2020-10-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Charge order from structured coupling in VSe$_2$ Charge order–ubiquitous among correlated materials–is customarily described purely as an instability of the electronic structure. However, the resulting theoretical predictions often do not match high-resolution experimental data. A pertinent case is 1T <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mrow> <mml:mn>1</mml:mn> <mml:mi>T</mml:mi> </mml:mrow> </mml:math> -VSe _2 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:msub> <mml:mi/> <mml:mn>2</mml:mn> </mml:msub> </mml:math> , whose single-band Fermi surface and weak-coupling nature make it qualitatively similar to the Peierls model underlying the traditional approach. Despite this, its Fermi surface is poorly nested, the thermal evolution of its charge density wave (CDW) ordering vectors displays an unexpected jump, and the CDW gap itself evades detection in direct probes of the electronic structure. We demonstrate that the thermal variation of the CDW vectors is naturally reproduced by the electronic susceptibility when incorporating a structured, momentum-dependent electron-phonon coupling, while the evasive CDW gap presents itself as a localized suppression of spectral weight centered above the Fermi level. Our results showcase the general utility of incorporating a structured coupling in the description of charge ordered materials, including those that appear unconventional. Charge density wave ; Fermi surface ; Charge (physics) ; Coupling (piping) ; Fermi Gamma-ray Space Telescope ; Thermal ; Instability ; Charge density Organic and Molecular Conductors Research ; 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices
Authors: Xuekun Luo | Mengmeng Meng | Ran Li | Zian Li | Ivan Cole | Xiaobo Chen | Tao Zhang
Source: Materials & Design (article, 2020-08-29)
Field: Materials Science — Materials Chemistry

Honeycomb-like porous metallic glasses decorated by Cu nanoparticles formed by one-pot electrochemically galvanostatic etching Pitting corrosion is a common localized corrosion phenomenon, which can lead to cracks and mechanical failure in structural metal materials. On the contrary, pitting corrosion could be a beneficial tool for generating large-area porous structures, which holds a great premise in a number of functional services, such as catalysis, sensing, storage, imprint lithography, and membranes. Herein we presents an electrochemical approach for creating a large-area honeycomb-like porous structure in Zr-based metallic glasses. A pitting process followed by subsurface tunnel etching in NaCl solution elicits to characteristic micrometer scale channels and nanometer size amorphous sidewalls decorated by Cu nanoparticles on the metallic glass substrate. A root-shape growing mechanism of tunnels initiated from pits and penetrating into alloy matrix is postulated. In addition, the effect of alloy composition on the microstructure of honeycomb-like porous metallic glasses is also investigated in detail. Materials science ; Corrosion ; Porosity ; Honeycomb ; Etching (microfabrication) ; Alloy ; Nanometre ; Microstructure ; Amorphous metal ; Metallurgy ; Amorphous solid ; Pitting corrosion ; Honeycomb structure ; Nanoparticle ; Composite material ; Nanotechnology ; Layer (electronics) Nanoporous metals and alloys ; Anodic Oxide Films and Nanostructures ; Electrocatalysts for Energy Conversion