jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abaranjitha Muniyasamy | Gayathri Sivaporul | Abarna Gopinath | L. Rajendran | Ali Altaee | Anant Achary | Padmanaban Velayudhaperumal Chellam
Source: Journal of Environmental Management (article, 2020-04-06)
Field: Chemistry — Organic Chemistry

Process development for the degradation of textile azo dyes (mono-, di-, poly-) by advanced oxidation process - Ozonation: Experimental &amp; partial derivative modelling approach Response surface methodology ; Degradation (telecommunications) ; Chemistry ; Ozone ; Central composite design ; Reactive dye ; Effluent ; Wastewater ; Kinetics ; Nuclear chemistry ; Chlorine ; Chromatography ; Dyeing ; Environmental engineering ; Organic chemistry ; Environmental science Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Advanced oxidation water treatment
Authors: Robert Bücker | Pascal Hogan-Lamarre | P. Mehrabi | Eike C. Schulz | Lindsey A. Bultema | Y. Gevorkov | W. Brehm | Oleksandr Yefanov | Dominik Oberthür | Günther Kassier | R. J. Dwayne Miller
Source: Nature Communications (article, 2020-02-21)
Field: Materials Science — Materials Chemistry

Serial protein crystallography in an electron microscope Serial X-ray crystallography at free-electron lasers allows to solve biomolecular structures from sub-micron-sized crystals. However, beam time at these facilities is scarce, and involved sample delivery techniques are required. On the other hand, rotation electron diffraction (MicroED) has shown great potential as an alternative means for protein nano-crystallography. Here, we present a method for serial electron diffraction of protein nanocrystals combining the benefits of both approaches. In a scanning transmission electron microscope, crystals randomly dispersed on a sample grid are automatically mapped, and a diffraction pattern at fixed orientation is recorded from each at a high acquisition rate. Dose fractionation ensures minimal radiation damage effects. We demonstrate the method by solving the structure of granulovirus occlusion bodies and lysozyme to resolutions of 1.55 Å and 1.80 Å, respectively. Our method promises to provide rapid structure determination for many classes of materials with minimal sample consumption, using readily available instrumentation. Diffraction ; Transmission electron microscopy ; Protein crystallization ; Electron diffraction ; Electron microscope ; Cryo-electron microscopy ; Microscope ; Electron crystallography ; Materials science ; Scanning electron microscope ; Sample preparation ; Crystallography ; Nanotechnology ; Optics ; Chemistry ; Physics ; Chromatography ; Crystallization Enzyme Structure and Function ; Advanced Electron Microscopy Techniques and Applications ; Advanced X-ray Imaging Techniques
Authors: Emile R. Engel | Janet L. Scott
Source: Green Chemistry (article, 2020-01-01)
Field: Chemistry — Inorganic Chemistry

Advances in the green chemistry of coordination polymer materials A perspective on the development of coordination polymers based on sustainable benign ligands and metals, and green synthesis. Chemistry ; Coordination complex ; Polymer ; Green chemistry ; Nanotechnology ; Coordination polymer ; Polymer science ; Chemical engineering ; Combinatorial chemistry ; Organic chemistry ; Materials science ; Supramolecular chemistry ; Crystal structure ; Engineering ; Metal Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Reactions ; Carbon dioxide utilization in catalysis
Authors: M. Erdem Günay | Ramazan Yıldırım
Source: Catalysis Reviews (article, 2020-06-02)
Field: Materials Science — Materials Chemistry

Recent advances in knowledge discovery for heterogeneous catalysis using machine learning The use of machine learning (ML) in catalysis has been significantly increased in recent years due to the astonishing developments in data processing technologies and the accumulation of a large amount of data in published literature and databases. The data generated in house or extracted from external sources have been analyzed using various ML techniques to see patterns, develop models for prediction and deduce heuristic rules for the future. This communication aims to review the works involving knowledge discovery in catalysis using ML techniques; the basic principles, common tools and implementation of ML in catalysis are also summarized.Abbreviations: ANN: Artificial neural network; ASLA: Atomistic structure learning algorithm; CatApp: A web application heterogeneous catalysis; CSD: Cambridge Structural Database; co-pre: Co-precipitation; Cx: Fraction of curvature; DFT: Density functional theory; DT: Decision tree; ∆ECO: CO adsorption energy; Fx: Fraction of facets; MBTR: Many-body tensor representation; ML: Machine learning; MOF: Metal-organic framework; Nx: Number of atoms; PC: Polymerized complex; Rx: Radius; R2: Coefficient of determination; RMSE: Root mean square error; RSM: Response surface methodology; SG: Sol-gel; SISSO: Sure independence screening and sparsifying operator; SIMELS: Simplified molecular-input line-entry system; SOAP: Smooth overlap of atomic positions; SSR: Solid-state reaction; T: Temperature; t: Time; τ: Atomic deposition rate; WIPO: World Intellectual Property Organization; WOS: Web of Science; XANES: X-ray absorption near-edge structure Mean squared error ; Artificial neural network ; Computer science ; Machine learning ; Artificial intelligence ; Heuristic ; Chemistry ; Materials science ; Mathematics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; X-ray Diffraction in Crystallography
Authors: Callum J. Court | Batuhan Yildirim | Apoorv Jain | Jacqueline M. Cole
Source: Journal of Chemical Information and Modeling (article, 2020-08-31)
Field: Materials Science — Materials Chemistry

3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning Generative models have been successfully used to synthesize completely novel images, text, music, and speech. As such, they present an exciting opportunity for the design of new materials for functional applications. So far, generative deep-learning methods applied to molecular and drug discovery have yet to produce stable and novel 3-D crystal structures across multiple material classes. To that end, we, herein, present an autoencoder-based generative deep-representation learning pipeline for geometrically optimized 3-D crystal structures that simultaneously predicts the values of eight target properties. The system is highly general, as demonstrated through creation of novel materials from three separate material classes: binary alloys, ternary perovskites, and Heusler compounds. Comparison of these generated structures to those optimized via electronic-structure calculations shows that our generated materials are valid and geometrically optimized. Autoencoder ; Ternary operation ; Representation (politics) ; Generative grammar ; Generative model ; Pipeline (software) ; Binary number ; Crystal (programming language) ; Property (philosophy) ; Computer science ; Materials science ; Crystal structure prediction ; Artificial intelligence ; Deep learning ; Crystal structure ; Crystallography ; Mathematics ; Chemistry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Yuta Suzuki | Hideitsu Hino | Takafumi Hawai | Kotaro Saito | Masato Kotsugi | Kanta Ono
Source: Scientific Reports (article, 2020-12-11)
Field: Materials Science — Materials Chemistry

Symmetry prediction and knowledge discovery from X-ray diffraction patterns using an interpretable machine learning approach Determination of crystal system and space group in the initial stages of crystal structure analysis forms a bottleneck in material science workflow that often requires manual tuning. Herein we propose a machine-learning (ML)-based approach for crystal system and space group classification based on powder X-ray diffraction (XRD) patterns as a proof of concept using simulated patterns. Our tree-ensemble-based ML model works with nearly or over 90% accuracy for crystal system classification, except for triclinic cases, and with 88% accuracy for space group classification with five candidates. We also succeeded in quantifying empirical knowledge vaguely shared among experts, showing the possibility for data-driven discovery of unrecognised characteristics embedded in experimental data by using an interpretable ML approach. Symmetry (geometry) ; Computer science ; Artificial intelligence ; Machine learning ; Computational biology ; Biology ; Mathematics ; Geometry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Radiomics and Machine Learning in Medical Imaging
Authors: Pedro Brandão | Carolina S. Marques | Anthony J. Burke | Marta Piñeiro
Source: European Journal of Medicinal Chemistry (review, 2020-12-18)
Field: Chemistry — Organic Chemistry

The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules Oxindole derivatives are known for their great interest in the field of Medicinal Chemistry, as they display vast biological activities. Recent efforts concerning the preparation of oxindole derivatives using isatin-based multicomponent reactions (MCRs) constitute a great advance in generating druglike libraries fast and with wide scaffold diversity. In this review, we address those recent developments, exploring the synthetic pathways and biological activities described for these compounds, namely antitumor, antibacterial, antifungal, antiparasitic, antiviral, antioxidant, anti-inflammatory and central nervous system (CNS) pathologies. To add new depth to this work, we used a well-established web-based free tool (SwissADME) to evaluate the most promising scaffolds in what concerns their druglike properties, namely by evaluating their compliance with some of the most valuable rules applied by medicinal chemists in both academia and industrial settings (Lipinski, Ghose, Veber, Egan, Muegge). The aim of this review is to endorse isatin-based MCRs as a valuable synthetic approach to attain new hit compounds bearing the oxindole privileged structure, while critically exploring these scaffolds' druglike properties. Isatin ; Chemistry ; Antifungal ; Oxindole ; Combinatorial chemistry ; Drug discovery ; Nanotechnology ; Computational biology ; Organic chemistry ; Biochemistry ; Biology ; Microbiology Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Click Chemistry and Applications
Authors: Alma Akhmetova | Andrea Heinz
Source: Pharmaceutics (review, 2020-12-22)
Field: Materials Science — Biomaterials

Electrospinning Proteins for Wound Healing Purposes: Opportunities and Challenges With the growth of the aging population worldwide, chronic wounds represent an increasing burden to healthcare systems. Wound healing is complex and not only affected by the patient's physiological conditions, but also by bacterial infections and inflammation, which delay wound closure and re-epithelialization. In recent years, there has been a growing interest for electrospun polymeric wound dressings with fiber diameters in the nano- and micrometer range. Such wound dressings display a number of properties, which support and accelerate wound healing. For instance, they provide physical and mechanical protection, exhibit a high surface area, allow gas exchange, are cytocompatible and biodegradable, resemble the structure of the native extracellular matrix, and deliver antibacterial agents locally into the wound. This review paper gives an overview on cytocompatible and biodegradable fibrous wound dressings obtained by electrospinning proteins and peptides of animal and plant origin in recent years. Focus is placed on the requirements for the fabrication of such drug delivery systems by electrospinning as well as their wound healing properties and therapeutic potential. Moreover, the incorporation of antimicrobial agents into the fibers or their attachment onto the fiber surface as well as their antimicrobial activity are discussed. Wound healing ; Electrospinning ; Wound care ; Wound dressing ; Antimicrobial ; Nanofiber ; Nanotechnology ; Wound closure ; Chronic wound ; Population ; Biomedical engineering ; Materials science ; Medicine ; Chemistry ; Surgery ; Polymer ; Composite material Electrospun Nanofibers in Biomedical Applications ; Silk-based biomaterials and applications ; Wound Healing and Treatments
Authors: Muhammad Sajid
Source: Analytica Chimica Acta (review, 2020-09-06)
Field: Materials Science — Materials Chemistry

MXenes: Are they emerging materials for analytical chemistry applications? – A review MXenes ; Chemistry ; Nanotechnology ; Surface modification ; Environmental remediation ; Biochemical engineering ; Materials science ; Contamination ; Organic chemistry ; Physical chemistry ; Engineering MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; 2D Materials and Applications
Authors: Michele Formica | Daniel Rozsar | Guanglong Su | Alistair J. M. Farley | Darren J. Dixon
Source: Accounts of Chemical Research (article, 2020-09-04)
Field: Chemistry — Organic Chemistry

Bifunctional Iminophosphorane Superbase Catalysis: Applications in Organic Synthesis To improve the field of catalysis, there is a substantial and growing need for novel high-performance catalysts providing new reactivity. To date, however, the set of reactions that can be reliably performed to prepare chiral compounds in largely one enantiomeric form using chiral catalysts still represents a small fraction of the toolkit of known transformations. In this context, chiral Brønsted bases have played an expanding role in catalyzing enantioselective reactions between various carbon- and heteroatom-centered acids and a host of electrophilic reagents. This Account describes our recent efforts developing and applying a new family of chiral Brønsted bases incorporating an H-bond donor moiety and a strongly basic iminophosphorane, which we have named BIMPs (Bifunctional IMinoPhosphoranes), as efficient catalysts for reactions currently out of reach of more widespread tertiary amine centered bifunctional catalysts. The iminophosphorane Brønsted base is easily generated by the Staudinger reaction of a chiral organoazide and commercially available phosphine, which allows easy modification of the catalyst structure and fine-tuning of the iminophosphorane p<i>K</i><sub>BH+</sub>. We have demonstrated that BIMP catalysts can efficiently promote the enantioselective addition of nitromethane to low reactivity <i>N</i>-diphenylphosphinoyl (DPP)-protected imines of ketones (ketimines) to access valuable chiral diamine and α-quaternary amino acid building blocks, and later extended this methodology to phosphite nucleophiles. Subsequently, the reaction scope was expanded to include the Michael addition of high p<i>K</i><sub>a</sub> alkyl thiols to α-substituted acrylate esters, β-substituted α,β-unsaturated esters, and alkenyl benzimidazoles as well as the challenging direct aldol addition of aryl ketones to α-fluorinated ketones. Finally, BIMP catalysts were shown to be used in key steps in the synthesis of complex alkaloid natural products (-)-nakadomarin A and (-)-himalensine A, as well as in polymer synthesis. In most cases, the predictable nature of the BIMP promoted reactions was demonstrated by multigram scale-up while employing low catalyst loadings (down to 0.05 mol%). Furthermore, it was shown that BIMP catalysts can be easily immobilized onto a solid support in one-step for increased catalyst recycling and flow chemistry applications. Alongside our own work, this Account also includes elegant work by Johnson and co-workers utilizing the BIMP catalyst system, when alternative catalysts proved suboptimal. Chemistry ; Enantioselective synthesis ; Bifunctional ; Reactivity (psychology) ; Nucleophile ; Organic chemistry ; Combinatorial chemistry ; Electrophile ; Organocatalysis ; Superbase ; Catalysis Synthesis and Catalytic Reactions ; Asymmetric Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis
Authors: Alexei Alexandrov | Mariya Zvaigzne | D. A. Lypenko | Igor Nabiev | Pavel Samokhvalov
Source: Scientific Reports (article, 2020-05-04)
Field: Materials Science — Materials Chemistry

Al-, Ga-, Mg-, or Li-doped zinc oxide nanoparticles as electron transport layers for quantum dot light-emitting diodes Colloidal quantum dots and other semiconductor nanocrystals are essential components of next-generation lighting and display devices. Due to their easily tunable and narrow emission band and near-unity fluorescence quantum yield, they allow cost-efficient fabrication of bright, pure-color and wide-gamut light emitting diodes (LEDs) and displays. A critical improvement in the quantum dot LED (QLED) technology was achieved when zinc oxide nanoparticles (NPs) were first introduced as an electron transport layer (ETL) material, which tremendously enhanced the device brightness and current efficiency due to the high mobility of electrons in ZnO and favorable alignment of its energy bands. During the next decade, the strategy of ZnO NP doping allowed the fabrication of QLEDs with a brightness of about 200 000 cd/m<sup>2</sup> and current efficiency over 60 cd/A. On the other hand, the known ZnO doping approaches rely on a very fine tuning of the energy levels of the ZnO NP conduction band minimum; hence, selection of the appropriate dopant that would ensure the best device characteristics is often ambiguous. Here we address this problem via detailed comparison of QLEDs whose ETLs are formed by a set of ZnO NPs doped with Al, Ga, Mg, or Li. Although magnesium-doped ZnO NPs are the most common ETL material used in recently designed QLEDs, our experiments have shown that their aluminum-doped counterparts ensure better device performance in terms of brightness, current efficiency and turn-on voltage. These findings allow us to suggest ZnO NPs doped with Al as the best ETL material to be used in future QLEDs. Quantum dot ; Optoelectronics ; Light-emitting diode ; Materials science ; Diode ; Brightness ; Fabrication ; Doping ; Quantum yield ; Nanocrystal ; Nanoparticle ; Quantum efficiency ; Electron ; Nanotechnology ; Fluorescence ; Optics ; Physics Quantum Dots Synthesis And Properties ; ZnO doping and properties ; Chalcogenide Semiconductor Thin Films
Authors: Watsana Penkhrue | Dieter Jendrossek | Chartchai Khanongnuch | Wasu Pathom‐aree | Tomoyasu Aizawa | Rachel L. Behrens | Saisamorn Lumyong
Source: PLoS ONE (article, 2020-03-19)
Field: Materials Science — Biomaterials

Response surface method for polyhydroxybutyrate (PHB) bioplastic accumulation in Bacillus drentensis BP17 using pineapple peel Polyhydroxybutyrate (PHB) is a biodegradable biopolymer which is useful for various applications including packing, medical and coating materials. An endospore-forming bacterium (strain BP17) was isolated from composted soil and evaluated for PHB production. Strain BP17, taxonomically identified as Bacillus drentensis, showed enhanced PHB accumulation and was selected for further studies. To achieve maximum PHB production, the culture conditions for B. drentensis BP17 were optimized through response surface methodology (RSM) employing central composite rotatable design (CCRD). The final optimum fermentation conditions included: pineapple peel solution, 11.5% (v/v); tryptic soy broth (TSB), 60 g/L; pH, 6.0; inoculum size, 10% (v/v) and temperature, 28°C for 36 h. This optimization yielded 5.55 g/L of PHB compared to the non-optimized condition (0.17 g/L). PHB accumulated by B. drentensis BP17 had a polydispersity value of 1.59 and an average molecular weight of 1.15x105 Da. Thermal analyses revealed that PHB existed as a thermally stable semi-crystalline polymer, exhibiting a thermal degradation temperature of 228°C, a melting temperature of 172°C and an apparent melting enthalpy of fusion of 83.69 J/g. It is evident that B. drentensis strain BP17 is a promising bacterium candidate for PHB production using agricultural waste, such as pineapple peel as a low-cost alternative carbon source for PHB production. Polyhydroxybutyrate ; Bioplastic ; Biopolymer ; Food science ; Response surface methodology ; Polyhydroxyalkanoates ; Dispersity ; Materials science ; Central composite design ; Biodegradable plastic ; Strain (injury) ; Chemistry ; Bacteria ; Polymer ; Chromatography ; Composite material ; Biology ; Polymer chemistry biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Graphene and Nanomaterials Applications
Authors: Kapildeb Dolui | Marko D. Petrović | Klaus Zollner | Petr Plecháč | Jaroslav Fabian | Branislav K. Nikolić
Source: Nano Letters (article, 2020-03-04)
Field: Materials Science — Materials Chemistry

Proximity Spin–Orbit Torque on a Two-Dimensional Magnet within van der Waals Heterostructure: Current-Driven Antiferromagnet-to-Ferromagnet Reversible Nonequilibrium Phase Transition in Bilayer CrI<sub>3</sub> The recently discovered two-dimensional magnetic insulator CrI<sub>3</sub> is an intriguing case for basic research and spintronic applications since it is a ferromagnet in the bulk but an antiferromagnet in bilayer form, with its magnetic ordering amenable to external manipulations. Using the first-principles quantum transport approach, we predict that injecting unpolarized charge current parallel to the interface of the bilayer-CrI<sub>3</sub>/monolayer-TaSe<sub>2</sub> van der Waals (vdW) heterostructure will induce spin-orbit torque and thereby drive the dynamics of magnetization on the first monolayer of CrI<sub>3</sub> in direct contact with TaSe<sub>2</sub>. By combining the calculated complex angular dependence of spin-orbit torque with the Landau-Lifshitz-Gilbert equation for classical dynamics of magnetization, we demonstrate that current pulses can switch the direction of magnetization on the first monolayer to become parallel to that of the second monolayer, thereby converting CrI<sub>3</sub> from antiferromagnet to ferromagnet <i>while not requiring any external magnetic field</i>. We explain the mechanism of this reversible <i>current-driven nonequilibrium phase transition</i> by showing that first monolayer of CrI<sub>3</sub> carries current due to evanescent wave functions injected by metallic transition metal dichalcogenide TaSe<sub>2</sub>, while concurrently acquiring strong spin-orbit coupling via such a proximity effect, whereas the second monolayer of CrI<sub>3</sub> remains insulating. The transition can be detected by passing vertical read current through the vdW heterostructure, encapsulated by a bilayer of hexagonal boron nitride and sandwiched between graphite electrodes, where we find a tunneling magnetoresistance of ≃240%. Condensed matter physics ; Monolayer ; Magnetization ; Spintronics ; Antiferromagnetism ; Ferromagnetism ; Bilayer ; van der Waals force ; Magnetoresistance ; Heterojunction ; Materials science ; Chemistry ; Magnetic field ; Physics ; Nanotechnology ; Quantum mechanics 2D Materials and Applications ; Graphene research and applications ; Electronic and Structural Properties of Oxides