jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Timothy P. Moneypenny | Anna Yang | Nathan P. Walter | Toby J. Woods | Danielle L. Gray | Yang Zhang | Jeffrey S. Moore
Source: Journal of the American Chemical Society (article, 2018-04-19)
Field: Chemistry — Organic Chemistry

Product Distribution from Precursor Bite Angle Variation in Multitopic Alkyne Metathesis: Evidence for a Putative Kinetic Bottleneck In the dynamic synthesis of covalent organic frameworks and molecular cages, the typical synthetic approach involves heuristic methods of discovery. While this approach has yielded many remarkable products, the ability to predict the structural outcome of subjecting a multitopic precursor to dynamic covalent chemistry (DCC) remains a challenge in the field. The synthesis of covalent organic cages is a prime example of this phenomenon, where precursors designed with the intention of affording a specific product may deviate dramatically when the DCC synthesis is attempted. As such, rational design principles are needed to accelerate discovery in cage synthesis using DCC. Herein, we test the hypothesis that precursor bite angle contributes significantly to the energy landscape and product distribution in multitopic alkyne metathesis (AM). By subjecting a series of precursors with varying bite angles to AM, we experimentally demonstrate that the product distribution, and convergence toward product formation, is strongly dependent on this geometric attribute. Surprisingly, we discovered that precursors with the ideal bite angle (60°) do not afford the most efficient pathway to the product. The systematic study reported here illustrates how seemingly minor adjustments in precursor geometry greatly affect the outcome of DCC systems. This research illustrates the importance of fine-tuning precursor geometric parameters in order to successfully realize desirable targets. Covalent bond ; Product (mathematics) ; Chemistry ; Alkyne ; Bottleneck ; Metathesis ; Product distribution ; Salt metathesis reaction ; Combinatorial chemistry ; Computer science ; Polymer ; Organic chemistry ; Polymerization ; Catalysis ; Mathematics Supramolecular Chemistry and Complexes ; Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Ayush K. Narsaria | Jordi Poater | Célia Fonseca Guerra | Andreas W. Ehlers | Koop Lammertsma | F. Matthias Bickelhaupt
Source: Journal of Computational Chemistry (article, 2018-12-04)
Field: Materials Science — Materials Chemistry

Rational design of near‐infrared absorbing organic dyes: Controlling the HOMO–LUMO gap using quantitative molecular orbital theory Principles are presented for the design of functional near-infrared (NIR) organic dye molecules composed of simple donor (D), spacer (π), and acceptor (A) building blocks in a D-π-A fashion. Quantitative Kohn-Sham molecular orbital analysis enables accurate fine-tuning of the electronic properties of the π-conjugated aromatic cores by effecting their size, including silaaromatics, adding donor and acceptor substituents, and manipulating the D-π-A torsional angle. The trends in HOMO-LUMO gaps of the model dyes correlate with the excitation energies computed with time-dependent density functional theory at CAMY-B3LYP. Design principles could be developed from these analyses, which led to a proof-of-concept linear D-π-A with a strong excited-state intramolecular charge transfer and a NIR absorption at 879 nm. © 2018 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc. HOMO/LUMO ; Density functional theory ; Intramolecular force ; Excited state ; Molecular orbital ; Acceptor ; Rational design ; Conjugated system ; Chemistry ; Molecule ; Computational chemistry ; Infrared ; Photochemistry ; Materials science ; Nanotechnology ; Physics ; Atomic physics ; Organic chemistry ; Optics ; Polymer Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Conducting polymers and applications
Authors: Saúl Alonso
Source: Journal of Controlled Release (review, 2018-08-24)
Field: Materials Science — Biomaterials

Exploiting the bioengineering versatility of lactobionic acid in targeted nanosystems and biomaterials Lactobionic acid (LBA) has rapidly emerged as a strategic functionalization molecule in the development of nanoparticle-based platforms and biomaterials with promising therapeutic applications. Exploiting the multi-functionality of LBA has enabled to expand the drug loading, release and selective cellular uptake capacity of hepatoma-targeting chemotherapy and nanoparticle-based theranostic systems. The high liver-specificity displayed by LBA-conjugated dendrimers, micelles and nanoparticles has indeed reinforced the great potential of LBA in fine-tuning the surface engineering of promising drug carriers to combat hepatocellular carcinoma. Additionally, its cytocompatibility, selectivity and functionality confer unique properties to design synthetically engineered matrices with enhanced liver-specificity for liver tissue engineering applications. Notably, the biospecific identification and biochemical cross-linking specificity found with the asialoglycoprotein receptor (ASGPR) have converted LBA into the perfect cell-targeting ligand for strengthening the recognition between novel designed nanocarriers and hepatocytes at cellular level. The present review overviews the latest advances in the galactosylation of target-specific nanocarriers and polymers via LBA functionalization with an emphasis on the great bioengineering versatility offered by this polyhydroxy bionic acid in the preparation of next-generation tools ranging from contrast imaging agents to galactosylated scaffolds for the diagnosis and treatment of hepatic diseases. Perspectives on the bioengineering approaches that can foster the design of multi-functional LBA-conjugated therapeutic nanoplatforms are also discussed. Nanocarriers ; Asialoglycoprotein receptor ; Nanotechnology ; Chemistry ; Surface modification ; Drug delivery ; Materials science ; Biochemistry ; In vitro ; Hepatocyte Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Liver physiology and pathology
Authors: C. Tyler Womble | Michael Kuepfert | Marcus Weck
Source: Macromolecular Rapid Communications (review, 2018-10-15)
Field: Chemistry — Organic Chemistry

Multicompartment Polymeric Nanoreactors for Non‐Orthogonal Cascade Catalysis Spatial confinement of multiple catalysts presents an effective strategy for performing sequential or tandem chemical transformations in a one-pot reaction. These methods may be used to catalyze numerous reactions in conditions that are otherwise incompatible between catalyst and solvent, different catalysts, or reagents. Appropriate site isolation or support structure design will lead to significant advantages in atom economy, purification, and costs; the development of the interface between a catalyst and its confined microenvironment is paramount for realizing the next generation of nanoreactors. Polymer scaffolds can create tailor-made microenvironments resulting in catalyst compartmentalization. Through the optimization of a number of variables such as size, solubility, functionality, and morphology of the nanoreactor, catalyst activity and selectivity can be tuned. In this feature article, design principles and early strategies for polymer supports for catalyst site-isolation are introduced, and current strategies toward multicompartment polymer nanoreactors for non-orthogonal cascade catalysis are discussed. Future design trends in this burgeoning field are outlined in the conclusion. Nanoreactor ; Catalysis ; Nanotechnology ; Cascade ; Polymer ; Materials science ; Reagent ; Chemistry ; Combinatorial chemistry ; Chemical engineering ; Organic chemistry ; Engineering Advanced Polymer Synthesis and Characterization ; Dendrimers and Hyperbranched Polymers ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Pitchaimani Veerakumar | Pounraj Thanasekaran | T. Subburaj | King‐Chuen Lin
Source: C – Journal of Carbon Research (article, 2018-09-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Metal-Free Carbon-Based Catalyst: An Overview and Directions for Future Research Metal-free carbon porous materials (CPMs) have gained the intensive attention of scientists and technologists because of their potential applications, ranging from catalysis to energy storage. Various simple and facile strategies are proposed for the preparation of CPMs with well-controlled sizes, shapes, and modifications on the surface. The extraordinary tenability of the pore structure, the environmental acceptability, the unique surface and the corrosion resistance properties allow them to be suitable materials for a large panel of catalysis applications. This review briefly outlines the different signs of progresses made towards synthesizing CPMs, and their properties, including catalytic efficiency, stability, and recyclability. Finally, we make a comparison of their catalytic performances with other nanocomposites, and we provide an outlook on the expected developments in the relevant research works. Catalysis ; Nanotechnology ; Materials science ; Nanocomposite ; Carbon fibers ; Corrosion ; Biochemical engineering ; Engineering ; Chemistry ; Metallurgy ; Composite material ; Organic chemistry Supercapacitor Materials and Fabrication ; Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques
Authors: Anife Ahmedova
Source: Frontiers in Chemistry (review, 2018-12-14)
Field: Chemistry — Inorganic Chemistry

Biomedical Applications of Metallosupramolecular Assemblies—Structural Aspects of the Anticancer Activity The design and development of metallosupramolecular systems has resulted in construction of a myriad of fascinating structures with highly diverse properties and potential applications. Assessment of the biomedical applications of metallosupramolecular assemblies is an emerging field of research that stems from the recently demonstrated promising results on such systems. After the pioneering works of Therrien and coworkers on organometallic Ru-cages with promising anticancer properties, this topic has evolved to the more recent studies on bioactivity of supramolecular coordination complexes built from different metal ions and various multidentate ligands. Sufficient amount of data on the anticancer activity of metallosupramolecules has already been reported and allows outlining some general tendencies in the structural aspects of the biological activity. The main structural properties of the complexes that can be readily modified to enhance their activity are the size, the shape and charge of the formed complexes. Moreover, the intrinsic properties of the building components could predetermine some of the main characteristics of the overall supramolecular complex, such as its optical properties, chemical reactivity, solubility, etc., and could, thereby, define the areas of its biomedical applications. The unique structural property of most of the metallosupramolecular assemblies, however, is the presence of a discrete cavity that renders a whole range of additional applications resulting from specific host-guest interactions. The encapsulations of small bioactive or fluorescent molecules have been employed for delivery or recognition purposes in many examples. On the other hand, metallosupramolecules have been imbedded into target-specific polymeric nanoparticles that resulted in a successful combination of their therapeutic and diagnostic properties, making them promising for theranostic application in cancer treatment. The aim of this review paper is to mark out some key tendencies in the reported metallosupramolecular structures in relation with their biological activity and potential areas of biomedical application. In this way, a useful set of guidelines can be delineated to help synthetic chemists broaden the application areas of their supramolecular systems by few structural changes. Supramolecular chemistry ; Nanotechnology ; Chemistry ; Denticity ; Materials science ; Combinatorial chemistry ; Molecule ; Metal ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Magnetism in coordination complexes
Authors: Faraz Muneer | Eva Johansson | Mikael S. Hedenqvist | Tomás S. Plivelic | Ramune Kuktaite
Source: International Journal of Molecular Sciences (article, 2018-12-24)
Field: Materials Science — Biomaterials

Impact of pH Modification on Protein Polymerization and Structure–Function Relationships in Potato Protein and Wheat Gluten Composites Wheat gluten (WG) and potato protein (PP) were modified to a basic pH by NaOH to impact macromolecular and structural properties. Films were processed by compression molding (at 130 and 150 °C) of WG, PP, their chemically modified versions (MWG, MPP) and of their blends in different ratios to study the impact of chemical modification on structure, processing and tensile properties. The modification changed the molecular and secondary structure of both protein powders, through unfolding and re-polymerization, resulting in less cross-linked proteins. The β-sheet formation due to NaOH modification increased for WG and decreased for PP. Processing resulted in cross-linking of the proteins, shown by a decrease in extractability; to a higher degree for WG than for PP, despite higher β-sheet content in PP. Compression molding of MPP resulted in an increase in protein cross-linking and improved maximum stress and extensibility as compared to PP at 130 °C. The highest degree of cross-linking with improved maximum stress and extensibility was found for WG/MPP blends compared to WG/PP and MWG/MPP at 130 °C. To conclude, chemical modification of PP changed the protein structures produced under harsh industrial conditions and made the protein more reactive and attractive for use in bio-based materials processing, no such positive gains were seen for WG. Gluten ; Compression molding ; Polymerization ; Degree of polymerization ; Chemical modification ; Ultimate tensile strength ; Chemistry ; Wheat gluten ; Polymer ; Macromolecule ; Materials science ; Molding (decorative) ; Plant protein ; Chemical engineering ; Polymer chemistry ; Composite material ; Food science ; Biochemistry Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites
Authors: Marianna Vasilakaki | Nikolaos Ntallis | Nader Yaacoub | Giuseppe Muscas | Davide Peddis | K. N. Trohidou
Source: Nanoscale (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Optimising the magnetic performance of Co ferrite nanoparticles <i>via</i> organic ligand capping Ferrofluids of CoFe<sub>2</sub>O<sub>4</sub> nanoparticles are gaining increasing interest due to their enhanced heating performance in biomedical applications (e.g. in magnetic hyperthermia as mediators for cancer treatment) or in energy applications (e.g. magneto-thermo-electric applications). Until now, the effect of an organic surfactant on the magnetic particle behaviour has been unintentionally overlooked. Here, we present the counterintuitive magnetic effect of two representative organic ligands: diethylene glycol (DEG) and oleic acid (OA) bonded at the surface of small (∼5 nm in size) CoFe<sub>2</sub>O<sub>4</sub> particles. The combined results of the bulk dc susceptibility, local-probe Mössbauer spectroscopy and physical modelling, which is based on electronic structure calculations and Monte Carlo simulations, reveal the effect of different ionic distributions of the particles due to the different surfactant layers on their magnetic behaviour. They result in an unexpected increase of the saturation magnetisation and the blocking temperature, and a decrease of the coercive field of DEG coated CoFe<sub>2</sub>O<sub>4</sub> nanoparticles. Our work provides a pathway for the production of colloidal assemblies of nanocrystals for the engineering of functional nano-materials. Nanoparticle ; Materials science ; Ligand (biochemistry) ; Magnetic nanoparticles ; Coating ; Ferrite (magnet) ; Chemical engineering ; Nanotechnology ; Chemistry ; Composite material ; Engineering Magnetic Properties and Synthesis of Ferrites ; Nanomaterials for catalytic reactions ; Advancements in Battery Materials
Authors: Shaan Bibi Jaffri | Khuram Shahzad Ahmad
Source: Green Processing and Synthesis (article, 2018-09-04)
Field: Materials Science — Materials Chemistry

Foliar-mediated Ag:ZnO nanophotocatalysts: green synthesis, characterization, pollutants degradation, and <i>in vitro</i> biocidal activity Abstract A green, biomimetic, and one-pot synthesis of silver-doped zinc oxide (ZnO:Ag) nanoparticles via hydrothermal route utilizing Prunus cerasifera leaf extract has been reported for the first time. Synthetic route involved optimization for leaf extract. Doped nanoparticles were characterized for crystalline, optical, compositional, and morphological makeup via X-ray diffraction (XRD), ultraviolet-visible spectroscopy, Fourier transform infrared spectroscopy, and scanning electron microscopy. Direct energy bandgap was calculated through Tauc plot. The incorporation of Ag + into Zn 2+ sites within ZnO crystal was obtained using leaf extract as a reducing agent. Ag inculcated positional modifications in ZnO structure confirmed via XRD-shifted peaks. Ag:ZnO nanoparticles were found to be an efficient nanophotocatalyst against bromocresol green and bromophenol blue ( R 2 =0.83 and 0.95, respectively) in direct solar irradiance. Degradation efficiencies up to 86% and 95% in less than 15min were achieved. Furthermore, the synthesized doped nanoparticles expressed highly active to active zones of inhibition against nine microbes of pathogenic nature toward human and crops. Doped nanoparticles inhibitory activity was found to exceed standard antibiotic drugs ampicillin and amphotericin B in a standard Kirby-Bauer disc diffusion assay. Creditable photocatalytic and antimicrobial activities of synthesized doped nanoparticles signify their prospects in commercialization into nanophotocatalyst and bactericidal/fungicidal agent at industrial scale. Nuclear chemistry ; Nanoparticle ; Fourier transform infrared spectroscopy ; Crystal violet ; Photocatalysis ; Materials science ; Scanning electron microscope ; Zinc ; Nanotechnology ; Chemistry ; Chemical engineering ; Organic chemistry ; Catalysis ; Microbiology ; Biology Nanoparticles: synthesis and applications ; Copper-based nanomaterials and applications ; ZnO doping and properties
Authors: Samuel A. Miller | Maxwell Dylla | Shashwat Anand | Kiarash Gordiz | G. Jeffrey Snyder | Eric S. Toberer
Source: npj Computational Materials (article, 2018-11-30)
Field: Materials Science — Materials Chemistry

Empirical modeling of dopability in diamond-like semiconductors Abstract Carrier concentration optimization has been an enduring challenge when developing newly discovered semiconductors for applications (e.g., thermoelectrics, transparent conductors, photovoltaics). This barrier has been particularly pernicious in the realm of high-throughput property prediction, where the carrier concentration is often assumed to be a free parameter and the limits are not predicted due to the high computational cost. In this work, we explore the application of machine learning for high-throughput carrier concentration range prediction. Bounding the model within diamond-like semiconductors, the learning set was developed from experimental carrier concentration data on 127 compounds ranging from unary to quaternary. The data were analyzed using various statistical and machine learning methods. Accurate predictions of carrier concentration ranges in diamond-like semiconductors are made within approximately one order of magnitude on average across both p - and n -type dopability. The model fit to empirical data is analyzed to understand what drives trends in carrier concentration and compared with previous computational efforts. Finally, dopability predictions from this model are combined with high-throughput quality factor predictions to identify promising thermoelectric materials. Semiconductor ; Diamond ; Photovoltaics ; Computer science ; Throughput ; Materials science ; Carrier lifetime ; Unary operation ; Figure of merit ; Cadmium telluride photovoltaics ; Engineering physics ; Optoelectronics ; Electronic engineering ; Silicon ; Photovoltaic system ; Electrical engineering ; Engineering ; Mathematics ; Wireless Machine Learning in Materials Science ; Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films
Authors: Nikola Đorđević | Joseph S. Beckwith | Maksym Yarema | Olesya Yarema | Arnulf Rosspeintner | Nuri Yazdani | Juerg Leuthold | Eric Vauthey | Vanessa Wood
Source: ACS Photonics (article, 2018-11-12)
Field: Materials Science — Materials Chemistry

Machine Learning for Analysis of Time-Resolved Luminescence Data Time-resolved photoluminescence is one of the most standard techniques to understand and systematically optimize the performance of optical materials and optoelectronic devices. Here, we present a machine learning code to analyze time-resolved photoluminescence data and determine the decay rate distribution of an arbitrary emitter without any a priori assumptions. To demonstrate and validate our approach, we analyze computer-generated time-resolved photoluminescence data sets and show its benefits for studying the photoluminescence of novel semiconductor nanocrystals (quantum dots), where it quickly provides insight into the possible physical mechanisms of luminescence without the need for educated guessing and fitting. Photoluminescence ; A priori and a posteriori ; Luminescence ; Quantum dot ; Optoelectronics ; Materials science ; Common emitter ; Computer science ; Semiconductor Machine Learning in Materials Science ; Advanced Semiconductor Detectors and Materials ; Perovskite Materials and Applications
Authors: Rafael G. Mendes | P. Wróbel | Alicja Bachmatiuk | Jingyu Sun | Thomas Gemming | Zhongfan Liu | Mark Hermann Rümmeli
Source: Chemosensors (article, 2018-12-05)
Field: Materials Science — Materials Chemistry

Carbon Nanostructures as a Multi-Functional Platform for Sensing Applications The various forms of carbon nanostructures are providing extraordinary new opportunities that can revolutionize the way gas sensors, electrochemical sensors and biosensors are engineered. The great potential of carbon nanostructures as a sensing platform is exciting due to their unique electrical and chemical properties, highly scalable, biocompatible and particularly interesting due to the almost infinite possibility of functionalization with a wide variety of inorganic nanostructured materials and biomolecules. This opens a whole new pallet of specificity into sensors that can be extremely sensitive, durable and that can be incorporated into the ongoing new generation of wearable technology. Within this context, carbon-based nanostructures are amongst the most promising structures to be incorporated in a multi-functional platform for sensing. The present review discusses the various 1D, 2D and 3D carbon nanostructure forms incorporated into different sensor types as well as the novel functionalization approaches that allow such multi-functionality. Nanotechnology ; Nanostructure ; Context (archaeology) ; Materials science ; Surface modification ; Carbon fibers ; Biosensor ; Scalability ; Biomolecule ; Computer science ; Engineering ; Mechanical engineering Carbon Nanotubes in Composites ; Graphene research and applications ; Electrochemical sensors and biosensors