jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alexander Ruf | Louis Le Sergeant d’Hendecourt | Philippe Schmitt‐Kopplin
Source: Life (review, 2018-06-01)
Field: Chemistry — Spectroscopy

Data-Driven Astrochemistry: One Step Further within the Origin of Life Puzzle Astrochemistry, meteoritics and chemical analytics represent a manifold scientific field, including various disciplines. In this review, clarifications on astrochemistry, comet chemistry, laboratory astrophysics and meteoritic research with respect to organic and metalorganic chemistry will be given. The seemingly large number of observed astrochemical molecules necessarily requires explanations on molecular complexity and chemical evolution, which will be discussed. Special emphasis should be placed on data-driven analytical methods including ultrahigh-resolving instruments and their interplay with quantum chemical computations. These methods enable remarkable insights into the complex chemical spaces that exist in meteorites and maximize the level of information on the huge astrochemical molecular diversity. In addition, they allow one to study even yet undescribed chemistry as the one involving organomagnesium compounds in meteorites. Both targeted and non-targeted analytical strategies will be explained and may touch upon epistemological problems. In addition, implications of (metal)organic matter toward prebiotic chemistry leading to the emergence of life will be discussed. The precise description of astrochemical organic and metalorganic matter as seeds for life and their interactions within various astrophysical environments may appear essential to further study questions regarding the emergence of life on a most fundamental level that is within the molecular world and its self-organization properties. Astrochemistry ; Astrobiology ; Meteorite ; Abiogenesis ; Physics ; Chemistry ; Nanotechnology ; Chemical physics ; Astrophysics ; Interstellar medium ; Galaxy ; Materials science Mass Spectrometry Techniques and Applications ; Isotope Analysis in Ecology ; Astro and Planetary Science
Authors: Lucy C. Brown | James M. Hogg | Mark Gilmore | Leila Moura | Silvia Imberti | Sabrina Gärtner | H. Q. Nimal Gunaratne | Ruairi O’Donnell | Nancy Artioli | John D. Holbrey | Małgorzata Swadźba‐Kwaśny
Source: Chemical Communications (article, 2018-01-01)
Field: Chemistry — Organic Chemistry

Frustrated Lewis pairs in ionic liquids and molecular solvents – a neutron scattering and NMR study of encounter complexes The presence of the weakly-associated encounter complex in the model frustrated Lewis pair solution (FLP): tris(tert-butyl)phosphine (P(<sup>t</sup>Bu)<sub>3</sub>) and tris(pentafluorophenyl)borane (BCF) in benzene, was confirmed via PB correlation analysis from neutron scattering data. On average, ca. 5% of dissolved FLP components were in the associated state. NMR spectra of the FLP in benzene gave no evidence of such association, in agreement with earlier reports and the transient nature of the encounter complex. In contrast, the corresponding FLP solution in the ionic liquid, 1-decyl-3-methylimidazolium bistriflamide, [C<sub>10</sub>mim][NTf<sub>2</sub>], generated NMR signals that can be attributed to formation of encounter complexes involving over 20% of the dissolved species. The low diffusivity characteristics of ionic liquids is suggested to enhance high populations of encounter complex. The FLP in the ionic liquid solution retained its ability to split hydrogen. Frustrated Lewis pair ; Ionic liquid ; Chemistry ; Borane ; Neutron scattering ; Benzene ; Ionic bonding ; Tris ; Nuclear magnetic resonance spectroscopy ; Physical chemistry ; Lewis acids and bases ; Scattering ; Ion ; Organic chemistry ; Catalysis Organoboron and organosilicon chemistry ; Ionic liquids properties and applications ; Crystallography and molecular interactions
Authors: Amanda F. Gouveia | Marcelo Assis | L.S. Cavalcante | E. Longo | Juán Andrés
Source:  (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Reading at exposed surfaces: theoretical insights into photocatalytic activity of ZnWO4 Understanding the criteria warranting the existence, stability, and activity of a given configuration of atoms has pivotal relevance in chemical and materials science. Photocatalysts, traditionally semiconductors, are essential for processes ranging from water purification to water splitting, air filtration, and surgical instrument sterilization, and harvest optical energy to drive chemical reactions. These semiconductors harvest optical energy to drive chemical reactions. With chemical reactions dictated by atomic and molecular interactions at the nanoscale, examining these processes with near-atomic resolution is necessary to understand photochemical processes in depth and to improve materials for next-generation catalysts. The performance and key electronic properties of semiconductors are dictated by the interplay between the surface chemistry and morphology, whose manipulation has inspired experimental and theoretical researchers. This interplay has been clarified by theoretical studies based on atomic-scale modelling with particular attention given to two sets of degreesof-freedom: the atomic positions and chemical configuration. This perspective article presents the major computational challenges and modern methodological strategies toward advancing the field. The ZnWO 4 material was selected as a case study, and the key concepts developed in recent years are discussed to clarify the morphology, i.e., the exposed surfaces of materials, and explain its functional properties or performance. First-principle calculations capture the geometric and electronic effects on the photocatalytic activity in agreement with experimental data. Indeed, important and often surprising structure-function relations have been observed based in depth atomistic modelling on morphological analysis. An overview of past achievements and future directions is provided according to the authors' outlook. Reading (process) ; Photocatalysis ; Psychology ; Materials science ; Chemistry ; Linguistics ; Philosophy ; Biochemistry Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications ; Advanced Photocatalysis Techniques
Authors: Hayoung Song | Hyunho Kim | Eunsung Lee
Source: Angewandte Chemie International Edition (article, 2018-05-16)
Field: Chemistry — Organic Chemistry

Coumaraz‐2‐on‐4‐ylidene: Ambiphilic N‐Heterocyclic Carbenes with a Tunable Electronic Structure Herein, a coumaraz-2-on-4-ylidene (1) as a new example of an ambiphilic N-heterocyclic carbene, having electronic properties that can be fine-tuned, is reported. The N-carbamic and aryl groups on the carbene carbon center provide exceptionally high electrophilicity and nucleophilicity simultaneously to the carbene center, as evidenced by the <sup>77</sup> Se NMR chemical shifts of their selenoketone derivatives and the CO stretching strengths of their rhodium carbonyl complexes. Since the precursors of 1 could be synthesized from various functionalized Schiff bases in a practical and scalable manner, the electronic properties of 1 can be fine-tuned in a quantitative and predictable way by using the Hammett σ constant of the functional groups on aryl ring. The facile electronic tuning capability of 1 may be applicable to eliciting novel properties in main-group and transition-metal chemistry. Carbene ; Electrophile ; Chemistry ; Aryl ; Transition metal carbene complex ; Electronic effect ; Nucleophile ; Computational chemistry ; Combinatorial chemistry ; Ring (chemistry) ; Chemical shift ; Reactivity (psychology) ; Photochemistry ; Organic chemistry ; Physical chemistry ; Catalysis N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Cross-Coupling Reactions ; Organoboron and organosilicon chemistry
Authors: Nirumon Chailek | Donraporn Daranarong | Winita Punyodom | Robert Molloy | Patnarin Worajittiphon
Source: Journal of Applied Polymer Science (article, 2018-02-14)
Field: Materials Science — Biomaterials

Crosslinking assisted fabrication of ultrafine poly(vinyl alcohol)/functionalized graphene electrospun nanofibers for crystal violet adsorption ABSTRACT This article reports the fabrication of water‐stable electrospun mats made from water‐soluble poly(vinyl alcohol) and comprising ultrafine nanofibers for a high surface area to volume ratio as required for the adsorption of crystal violet. Acid‐catalyzed crosslinking is uniquely demonstrated as a facile strategy to improve water stability and, just as importantly, fine‐tune the nanofiber size of the electrospun mats. Amine‐functionalized graphene nanoplatelets are incorporated as an adsorption performance enhancer instead of the more widely reported graphene oxide. The functionalized graphene also facilitates fabrication of the composite electrospun mats by direct mixing of the water‐dispersible graphene with the aqueous polymer solution. The enhanced adsorption performance of the polymer nanocomposite mats is explained in detail at the molecular level, while the adsorption mechanism is supported by adsorption isotherm and related kinetic data. Moreover, the adsorbent mats can be removed from the water after use with the mat integrity still maintained. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018 , 135 , 46318. Vinyl alcohol ; Adsorption ; Crystal violet ; Materials science ; Graphene ; Chemical engineering ; Nanofiber ; Nanocomposite ; Electrospinning ; Fabrication ; Aqueous solution ; Polymer ; Oxide ; Polymer chemistry ; Composite material ; Nanotechnology ; Organic chemistry ; Chemistry Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Mohammad Tahghighi | Ilaria Mannelli | Davide Janner | Jordi Ignés‐Mullol
Source: Applied Surface Science (article, 2018-03-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tailoring plasmonic response by Langmuir–Blodgett gold nanoparticle templating for the fabrication of SERS substrates Monolayer ; Materials science ; Nanoparticle ; Nanotechnology ; Langmuir–Blodgett film ; Plasmon ; Fabrication ; Plasmonic nanoparticles ; Colloidal gold ; Substrate (aquarium) ; Raman scattering ; Biomolecule ; Raman spectroscopy ; Optoelectronics ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Pickering emulsions and particle stabilization ; Quantum Dots Synthesis And Properties
Authors: Soniya Juneja | Manmohan Singh Shishodia
Source: Optics Communications (article, 2018-10-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Surface plasmon amplification in refractory transition metal nitrides based nanoparticle dimers Plasmon ; Materials science ; Raman scattering ; Tin ; Nanoparticle ; Surface-enhanced Raman spectroscopy ; Raman spectroscopy ; Nanotechnology ; Nitride ; Surface plasmon resonance ; Titanium nitride ; Optoelectronics ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Copper-based nanomaterials and applications ; Nanocluster Synthesis and Applications
Authors: Wenzheng Zhang | Jin Jia | Yuanyou Qiu | Kai Pan
Source: Advanced Materials Interfaces (article, 2018-02-08)
Field: Materials Science — Materials Chemistry

Polydopamine‐Grafted Graphene Oxide Composite Membranes with Adjustable Nanochannels and Separation Performance Abstract Graphene oxide (GO) is a unique 2D material that can form nanochannels between adjacent nanosheets, and has attracted concentrated interests in the field of molecule sieving. However, the size of the nanochannels is fixed and hard to change, which is undesirable when using GO‐based membranes for separation. Herein, a strategy for controllable adjusting the microstructure of GO nanosheets and size of nanochannels by grafting polydopamine (PDA) on GO is reported. A series of PDA‐g‐GO composite membranes with different PDA loading are successfully fabricated by simple vacuum filtration. The composite membranes are used to separate 70 wt% ethanol–H 2 O mixture and 70 wt% isopropyl alcohol–H 2 O mixture by pervaporation, respectively. The results demonstrate that by grafting PDA on GO, the size of nanochannels can be adjusted effectively. Compared with the original GO membrane, the PDA‐g‐GO composite membranes show markedly different separation performance. This strategy may significantly extend the applications of GO membranes with fine‐tuned nanochannels in various separation fields. Membrane ; Materials science ; Graphene ; Pervaporation ; Oxide ; Chemical engineering ; Filtration (mathematics) ; Composite number ; Grafting ; Layer (electronics) ; Nanotechnology ; Composite material ; Polymer ; Permeation ; Chemistry Graphene research and applications ; Membrane Separation Technologies ; Nanopore and Nanochannel Transport Studies
Authors: Berta N. Estevinho | Nuria Samaniego | David Talens-Perales | María José Fabra | Amparo López‐Rubio | Julio Polaina | Julia Marín‐Navarro
Source: International Journal of Biological Macromolecules (article, 2018-04-17)
Field: Materials Science — Biomaterials

Development of enzymatically-active bacterial cellulose membranes through stable immobilization of an engineered β-galactosidase Pyrococcus furiosus ; Thermotoga maritima ; Chemistry ; Immobilized enzyme ; Thermostability ; Enzyme ; Hydrolysis ; Bacterial cellulose ; Cellulose ; Lactose ; Biochemistry ; Carbohydrate-binding module ; Cellulase ; Escherichia coli Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Polysaccharides and Plant Cell Walls
Authors: Qaisar Maqbool | Mudassar Nazar | Ayesha Maqbool | Muhammad Tariq Pervez | Nyla Jabeen | Talib Hussain | Gregory Franklin
Source: Frontiers in Pharmacology (article, 2018-09-07)
Field: Materials Science — Materials Chemistry

RETRACTED: CuO and CeO2 Nanostructures Green Synthesized Using Olive Leaf Extract Inhibits the Growth of Highly Virulent Multidrug Resistant Bacteria One of the major challenges of nano-biotechnology is to engineer potent antimicrobial nanostructures (NS) with high biocompatibility. Keeping this in view, we have performed aqueous olive leaf extract mediated one pot facile synthesis of CuO-NS and CeO<sub>2</sub>-NS. Prepared NS were homogenous, less than 26 nm in size, and small crystallite units as revealed by scanning electron microscopy (SEM) and X-ray diffraction (XRD) analyses. Fourier transform infrared spectroscopy (FTIR) of CuO-NS and CeO<sub>2</sub>-NS showed typical Cu-O prints around 592-660 cm<sup>-1</sup> and Ce-O bond vibrations at 453 cm<sup>-1</sup>. The successful capping of CuO-NS and CeO<sub>2</sub>-NS by compounds present in the plant extract was further validated by high performance liquid chromatography (HPLC) and thermal gravimetric analysis (TGA). Active phyto-chemicals from the leaf extract simultaneously acted as strong reducing as well as capping agent in the NS synthesis. NS engineered in the present study showed antibacterial potential at extremely low concentration against highly virulent multidrug-resistant (MDR) gram-negative strains (<i>Escherichia coli</i>, <i>Enterobacter cloacae</i>, <i>Acinetobacter baumannii</i> and <i>Pseudomonas aeruginosa</i>), alarmed by World Health Organization (WHO). Furthermore, CuO-NS and CeO<sub>2</sub>-NS did not show any cytotoxicity on HEK-293 cell lines and Brine shrimp larvae indicating that the NS green synthesized in the present study are biocompatible. Nuclear chemistry ; Biocompatibility ; Fourier transform infrared spectroscopy ; Antibacterial activity ; Chemistry ; Acinetobacter baumannii ; Materials science ; Bacteria ; Biology ; Organic chemistry ; Chemical engineering ; Pseudomonas aeruginosa Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis ; Medicinal Plants and Neuroprotection
Authors: Daniele Vinciguerra | Stéphanie Denis | Julie Mougin | Merel Jacobs | Yohann Guillaneuf | Simona Mura | Patrick Couvreur | Julien Nicolas
Source: Journal of Controlled Release (article, 2018-08-09)
Field: Materials Science — Biomaterials

A facile route to heterotelechelic polymer prodrug nanoparticles for imaging, drug delivery and combination therapy A facile and general synthetic methodology has been developed to prepare high drug loading heterotelechelic polymer prodrug nanoparticles; that are nanoparticles obtained by formulation of linear polymers bearing two different molecules at both extremities (at least one of them being a drug). The method relied on the combination of the “drug-initiated” method to obtain α-functional polymer prodrugs by nitroxide-mediated polymerization, followed by the nitroxide exchange reaction from a functional nitroxide to install another molecule of interest at the ω chain-end. To validate the proof of concept, two different combinations have been synthesized using polyisoprene (PI) as the polymer building block: one based on gemcitabine and rhodamine (Gem-PI-Rho) for drug delivery and imaging purposes, and one with aminoglutethimide and doxorubicin (Agm-PI-Dox) for combination therapy purposes. Fluorescent polymer prodrug nanoparticles (Dz = 161 nm) were easily obtained by co-nanoprecipitation of Gem-PI and 5 wt% of Gem-PI-Rho. They were observed by confocal microscopy and they also induced significant cytotoxicity on the human breast cancer cell line MCF-7. As for combination therapy purposes, Agm-PI-Dox nanoparticles (Dz = 63–122 nm) led to enhanced cytotoxicity against MCF-7 cells compared to both monofunctional polymer prodrug nanoparticles (ca. 50% decrease in IC50 vs. Agm-PI and 65% decrease in IC50 vs. PI-Dox) or their equimolar co-nanoprecipitation. This simple and general methodology may pave the way to the design of a broad range of different heterotelechelic polymer prodrug nanoparticles. Prodrug ; Drug delivery ; Nanoparticle ; Drug ; Chemistry ; Nanotechnology ; Pharmacology ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; Advanced Polymer Synthesis and Characterization ; Graphene and Nanomaterials Applications
Authors: Ajahar Khan | Ravi Jain | Priyabrata Banerjee | Bhaskar Ghosh | Inamuddin Inamuddin | Abdullah M. Asiri
Source: Scientific Reports (article, 2018-06-26)
Field: Materials Science — Polymers and Plastics

Development, Characterization and Electromechanical Actuation Behavior of Ionic Polymer Metal Composite Actuator based on Sulfonated Poly(1,4-phenylene ether-ether-sulfone)/Carbon Nanotubes This paper presents the development of new cost-effective hybrid-type sulfonated poly(1,4-phenylene ether-ether-sulfone) (SPEES) and functionalized single-walled carbon nanotubes (SWNT) based actuators produced by the film-casting method followed by chemical reduction of Pt ions as electrodes. The preparation of SPEES was investigated in details and sulfonation of polymer was characterized by ion exchange capacity (IEC), Fourier-transform infrared (FTIR) and degree of sulfonation measurements. SPEES having degree of sulfonation of 126% was blended with SWNT and used to fabricate IPMC actuator. The chemical composition and detailed structure of SPEES-SWNT ionic polymer membranes were confirmed by FTIR, EDX and transmittance electron microscopy (TEM) analysis. Scanning electron microscopy (SEM) micrographs revealed the homogeneously distributed layers of Pt electrodes on the surfaces of IPMC membrane. The electrochemical and electromechanical properties of SPEES-SWNT-Pt-based IPMC actuator shows a better actuation performance than conventional IPMC actuators in terms of higher IEC, Proton conductivity, higher current density, electrochemical impedance spectroscopy (EIS), and large bending deflection. The robust, flexible and mechanically strong membranes prepared by the synergistic combination of SPEES and SWNT may have considerable potential as actuator materials for robotic and biomimetic applications. Materials science ; Fourier transform infrared spectroscopy ; Carbon nanotube ; Phenylene ; Membrane ; Polymer ; Chemical engineering ; Conductive polymer ; Dielectric spectroscopy ; Ionic bonding ; Ether ; Electroactive polymers ; Scanning electron microscope ; Polymer chemistry ; Composite material ; Electrochemistry ; Electrode ; Ion ; Organic chemistry ; Chemistry Conducting polymers and applications ; Dielectric materials and actuators ; Advanced Sensor and Energy Harvesting Materials
Authors: Dafei Yuan | Liyao Liu | Xuechen Jiao | Ye Zou | Christopher R. McNeill | Wei Xu | Xiaozhang Zhu | Daoben Zhu
Source: Advanced Science (article, 2018-08-23)
Field: Materials Science — Polymers and Plastics

Quinoid‐Resonant Conducting Polymers Achieve High Electrical Conductivity over 4000 S cm<sup>−1</sup> for Thermoelectrics New conducting polymers polythieno[3,4-<i>b</i>]thiophene-Tosylate (PT<i>b</i>T-Tos) are prepared by solution casting polymerization. Through tuning the alkyl group of T<i>b</i>T, the electrical conductivity can be effectively enhanced from 0.0001 to 450 S cm<sup>-1</sup>. Interestingly, the electrical conductivity of PT<i>b</i>T-C1-Tos increases significantly from 450 S cm<sup>-1</sup> at room temperature to 4444 S cm<sup>-1</sup> at 370 K, which is disparate from polyethylenedioxythiophene-Tos exhibiting metallic conducting behavior. Quasi-reversible phase transformation with temperature from 3D crystallites to lamellar-stacking coincides with the increasing electrical conductivity of PT<i>b</i>T-C1-Tos with heating. Methyl-substituted PT<i>b</i>T-Tos with the best electrical property is further utilized for thermoelectrics and a power factor as high as 263 µW m<sup>-1</sup> K<sup>-1</sup> is obtained. It is believed that PT<i>b</i>T-Tos will be a promising family of conducting polymers for solution-processed organic electronics. Materials science ; Electrical resistivity and conductivity ; Lamellar structure ; Polymerization ; Stacking ; Thermoelectric materials ; Conductivity ; Polymer ; Crystallite ; Chemical engineering ; Polymer chemistry ; Chemistry ; Composite material ; Physical chemistry ; Electrical engineering ; Organic chemistry ; Thermal conductivity ; Metallurgy Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Perovskite Materials and Applications
Authors: В. В. Марченков | Н. И. Коуров | V. Yu. Irkhin
Source: The Physics of Metals and Metallography (article, 2018-12-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Half-Metallic Ferromagnets and Spin Gapless Semiconductors A brief review of experimental and theoretical studies of half-metallic ferromagnets (HMF) and spin gapless semiconductors (SGS) is presented. An important role of non-quasiparticle states owing to electron-magnon scattering in transport properties is discussed. The problem of low-temperature resistivity in HMF is treated in terms of one-magnon and two-magnon scattering processes. Gapless playback ; Condensed matter physics ; Magnon ; Ferromagnetism ; Quasiparticle ; Scattering ; Spin (aerodynamics) ; Physics ; Semiconductor ; Electrical resistivity and conductivity ; Electron ; Quantum mechanics ; Superconductivity Heusler alloys: electronic and magnetic properties ; Magnetic and transport properties of perovskites and related materials ; ZnO doping and properties