jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Maria Katsogiannou | J. Boyer | Alberto Valdeolivas | Élisabeth Rémy | Laurence Calzone | Stéphane Audebert | Palma Rocchi | Luc Camoin | Anaı̈s Baudot
Source: PLoS ONE (article, 2019-11-01)
Field: Chemistry — Spectroscopy

Integrative proteomic and phosphoproteomic profiling of prostate cell lines Overall, this study proposes a valuable resource toward the characterization of proteome and phosphoproteome of four widely used prostate cell lines and reveals candidates to be involved in prostate cancer progression for further experimental validation. Phosphoproteomics ; Stable isotope labeling by amino acids in cell culture ; Proteomics ; Biology ; DU145 ; LNCaP ; Computational biology ; Proteome ; Prostate cancer ; Bioinformatics ; Cancer ; Cell biology ; Genetics ; Protein phosphorylation ; Phosphorylation ; Gene Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Prostate Cancer Treatment and Research
Authors: Yang Wang | Wei-Chih Chen | Fajian Liu | Dezhi Yang | Ye Tian | Chong‐Geng Ma | Miroslav D. Dramićanin | M.G. Brik
Source: Results in Physics (article, 2019-03-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds Modern methods of theoretical and experimental materials engineering can be greatly facilitated by reliably established guiding trends that set directions for a smart search for new materials with enhanced performance. Those trends can be derived from a thorough analysis of large arrays of the experimental data, obtained both experimentally and theoretically. In the present paper, the structural, elastic, and electronic properties of 30 spinel compounds AB2X4 (A = Be, Mg, Ca, Sr, Ba; B = Al, Ga, In; X = O, S) were investigated using the CRYSTAL14 program. For the first time the lattice constants, bulk moduli, band gaps and density of states for these 30 spinels were systematically calculated and analyzed. Influence of the cation and anion variation on the above-mentioned properties was highlighted. Several relations between lattice constants, bulk modulus and ionic radii, electronegativities of constituting ions were found. Several linear equations are proposed, which provide a convenient way to predict the lattice constants and bulk moduli of isostructural spinels. Isostructural ; Spinel ; Electronegativity ; Ionic radius ; Bulk modulus ; Lattice constant ; Moduli ; Ion ; Materials science ; Lattice (music) ; Ionic bonding ; Thermodynamics ; Physical chemistry ; Chemistry ; Crystal structure ; Crystallography ; Physics ; Metallurgy ; Quantum mechanics ; Diffraction ; Organic chemistry Heusler alloys: electronic and magnetic properties ; Advanced Condensed Matter Physics ; Magnetic and transport properties of perovskites and related materials
Authors: Junfei Zhu | Yan Xiao | Huaibin Zhang | Yu Li | Yaping Yuan | Zhigang Yang | Shizhen Chen | Xing Zheng | Xin Zhou | Zhong‐Xing Jiang
Source: Biomacromolecules (article, 2019-01-22)
Field: Materials Science — Biomaterials

Peptidic Monodisperse PEG “combs” with Fine-Tunable LCST and Multiple Imaging Modalities Thermosensitive and imaging-traceable materials with fine-tunable lower critical solution temperature (LCST) around body temperature are highly valuable in biomedicine. However, such materials are rare because it is challenging to fine-tune the LCST and incorporate suitable imaging modalities. Herein, peptidic monodisperse polyethylene glycol (M-PEG) "combs" with fine-tunable LCST, "hot spot" fluorine-19 magnetic resonance imaging (<sup>19</sup>F MRI), thermoresponsive fluorescent imaging, and drug loading ability were developed through accurately programming their structures during solid phase peptide synthesis (SPPS). The easy availability, structural accuracy, biocompatibility, and versatility provide the M-PEG "combs" with promising prospects as thermoresponsive and imaging-traceable biomaterials for controlled drug delivery. Lower critical solution temperature ; Dispersity ; Polyethylene glycol ; Materials science ; PEG ratio ; Drug delivery ; Nanotechnology ; Biocompatibility ; Biological imaging ; Thermoresponsive polymers in chromatography ; Copolymer ; Chemistry ; Phase (matter) ; Fluorescence ; Polymer chemistry ; Polymer ; Organic chemistry ; Optics Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; RNA Interference and Gene Delivery
Authors: Jing Wang | Yang Zhao | Jun Li | Haicai Huang | Jing Chen | Shi‐Bo Cheng
Source: Physical Chemistry Chemical Physics (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Unveiling the electronic structures and ligation effect of the superatom–polymeric zirconium oxide clusters: a computational study Discovering the non-noble ZrO cluster as an analog of the noble metal catalyst Pd is of significance toward designing functional materials with fine-tuned properties using the superatom concept. The effect of gradually assembling the ZrO superatomic unit on the electronic structures and chemical bonding of larger ZrO-polymeric clusters, however, is unclear. Herein, by using density functional theory (DFT) calculations, the lowest-energy structures and low-lying isomers of the (ZrO)n-/0 (n = 2-5) clusters were optimized, in which every O atom in these clusters tends to connect its adjacent two Zr atoms forming metal oxygen bridge bonds. Insights into the electronic characteristics of these clusters were obtained by analyzing their molecular orbitals (MOs) and density of states (DOS). More importantly, our studies on the CO (electron acceptor) and PH3 (electron donor) ligated Zr3O3 clusters unveil that the ligation process can substantially alter the electronic properties of the clusters by tuning the HOMO and LUMO states, which may have potential applications in photovoltaics. Strikingly, the successive attachment of PH3 on Zr3O3 dramatically lowers the adiabatic ionization potential (AIP) of the ligated clusters, resulting in the formation of stable superalkali clusters with large HOMO-LUMO gaps. Furthermore, the potential of constructing the superalkali Zr3O3(PH3)5 based 1-D cluster assembled material was also examined. Superatom ; Zirconium ; Oxide ; Materials science ; Zirconium oxide ; Nanotechnology ; Nanoclusters ; Electronic structure ; Chemistry ; Computational chemistry ; Metallurgy Nanocluster Synthesis and Applications ; Inorganic Chemistry and Materials ; Catalytic Processes in Materials Science
Authors: Ming Bao | Xin Wang | Lihua Qiu | Wenhao Hu | Philip Wai Hong Chan | Xinfang Xu
Source: Organic Letters (article, 2019-03-06)
Field: Chemistry — Organic Chemistry

Gold-Catalyzed 1,2-Acyloxy Migration/Coupling Cascade of Propargyl Diazoacetates: Synthesis of Isomycin Derivatives An efficient gold(I)-catalyzed carbocyclization reaction for the synthesis of isomycin derivatives from propargyl diazoacetates has been developed. The suggested cyclization pathway delineated the first example of a vinyl gold carbenoid species generated in situ from gold(I)-catalyzed 1,2-acyloxy migration and intercepted by a cross-coupling reaction with the remaining tethered diazo functionality. The use of protic additives was essential to regulating the reaction outcome by fine-tuning the catalytic preference of the gold(I) complex. Chemistry ; Propargyl ; Carbenoid ; Diazo ; Catalysis ; Combinatorial chemistry ; Reaction conditions ; Cascade ; Coupling (piping) ; Coupling reaction ; Organic chemistry ; Rhodium Catalytic Alkyne Reactions ; Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods
Authors: Alexandre Morel | Sophie C. Oberle | Sebastian Ulrich | Gökçe Yazgan | Fabrizio Spano | Stephen J. Ferguson | Giuseppino Fortunato | René M. Rossi
Source: Nanoscale (article, 2019-01-01)
Field: Materials Science — Biomaterials

Revealing non-crystalline polymer superstructures within electrospun fibers through solvent-induced phase rearrangements The design of nanofibers for biomedical applications requires a deep understanding of the fiber formation process and the resulting internal structure. In this regard, non-crystalline, mesomorphic structures play a central role in the processing of many polymers as precursors in the formation of crystalline superstructures (e.g. shish-kebab) and influence strongly the physical properties of polymers with a low degree of crystallinity. Yet, our ability to probe these relevant features is often greatly limited by their low contrast differences with the amorphous phase. We present an approach to reveal the organization of the mesomorphic superstructures within such polymeric materials, on the example of electrospun poly(l-lactide) nanofibers. Based on solvent-induced crystallization, this method employs fine-tuned solvent/non-solvent systems to enhance the contrast of these structural features by selectively triggering and controlling reorganization of the phases. Hereby, the mesomorphic regions are transformed into an α-crystalline phase, while the nanoscale spatial arrangement of the underlying superstructures is preserved. Combined with X-ray analytical techniques and electron microscopy, our approach provides detailed insights into the nanofiber's inner architecture, allowing for its direct visualization. Thereby, the influence of electrospinning parameters on the fiber formation process is explained as well as the impact of the resulting non-crystalline superstructures on single fiber mechanical properties. The method can be applied to comparable polymers for the development of materials with controlled, tailored properties. Materials science ; Solvent ; Polymer ; Phase (matter) ; Chemical engineering ; Liquid crystalline ; Nanotechnology ; Composite material ; Chemistry ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Surface Modification and Superhydrophobicity
Authors: Arshad Khan | Rabia Usman | Sayed Mir Sayed | Rongrong Li | Hui Chen | Nongyue He
Source: Crystal Growth & Design (article, 2019-04-09)
Field: Materials Science — Materials Chemistry

Supramolecular Design of Highly Efficient Two-Component Molecular Hybrids toward Structure and Emission Properties Tailoring Exploiting molecular systems to attain tunable emission characteristics out of the organic fluorophore is of great pertinence for the construction of solid-state luminescent materials owing to their fascinating applications in optoelectronics. Herein, we have designed three charge transfer (CT) molecular assemblies utilizing carbazole luminophores (9-benzoyl carbazole (BC), 9-(para-tolyl carbazole (TC), and N-(4-formylphenyl)carbazole (FC)) as donor compounds and 1,2,4,5-tetracyanobenzene (TCNB) as an acceptor building block to tailor the structure and emission properties. Unlike TC and FC, BC has a carbonyl spacer between carbazole and phenyl group, which allow more short contacts and, therefore, effect the binary crystalline self-assembly. Detail structural and spectroscopic studies revealed the formation of alternate sandwich motifs between the donors and acceptor in a cofacial fashion, which resulted in tunable molecular structure and photophysical properties. Cocrystals XII and XIII present identical emissions due to the similar molecular packing modes (DAD···DAD) and stoichiometric ratio (2:1), whereas cocrystal XI exhibits varied molecular packing features (DADA) and molar ratio (3:2) with yellow–green fluorescence. The present study demonstrates the significance of molecular design as an effective route that could fine-tune the molecular packing, stoichiometry, and luminescence characteristics, thereby bringing out efficient optical properties out of the single component via cocrystal strategy for construction of novel solid state luminescent materials. Carbazole ; Cocrystal ; Fluorophore ; Luminescence ; Acceptor ; Supramolecular chemistry ; Materials science ; Stoichiometry ; Fluorescence ; Biphenyl ; Molecule ; Supramolecular assembly ; Chemistry ; Crystallography ; Crystal structure ; Photochemistry ; Physical chemistry ; Optoelectronics ; Hydrogen bond ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Perovskite Materials and Applications
Authors: Zahra Fakharan | Leila Naji | Khosro Madanipour
Source: Journal of Colloid and Interface Science (article, 2019-01-09)
Field: Materials Science — Materials Chemistry

Surface roughness regulation of reduced-graphene oxide/iodine – Based electrodes and their application in polymer solar cells Materials science ; Electrode ; Surface roughness ; Graphene ; Dielectric spectroscopy ; Iodine ; Oxide ; Analytical Chemistry (journal) ; Electrochemistry ; Nanotechnology ; Chemistry ; Composite material ; Organic chemistry Graphene research and applications ; Conducting polymers and applications ; Organic Electronics and Photovoltaics
Authors: Patrycja Żak | Cezary Pietraszuk
Source: Beilstein Journal of Organic Chemistry (review, 2019-02-04)
Field: Materials Science — Materials Chemistry

Application of olefin metathesis in the synthesis of functionalized polyhedral oligomeric silsesquioxanes (POSS) and POSS-containing polymeric materials This mini-review summarizes the applications of olefin metathesis in synthesis and functionalization of polyhedral oligomeric silsesquioxanes (POSS) and POSS-containing polymeric materials. Three types of processes, i.e., cross metathesis (CM) of vinyl-substituted POSS with terminal olefins, acyclic diene metathesis (ADMET) copolymerization of divinyl-substituted POSS with α,ω-dienes and ring-opening metathesis polymerization (ROMP) of POSS-substituted norbornene (or other ROMP susceptible cycloolefins) are discussed. Emphasis was put on the synthetic and catalytic aspects rather than on the properties and applications of synthesized materials. ROMP ; Metathesis ; Norbornene ; Acyclic diene metathesis ; Chemistry ; Copolymer ; Polymer chemistry ; Ring-opening metathesis polymerisation ; Polymerization ; Organic chemistry ; Polymer Silicone and Siloxane Chemistry ; Synthetic Organic Chemistry Methods ; Metal and Thin Film Mechanics
Authors: Zexin Yu | Hatem Moussa | Meimei Liu | Raphaël Schneider | Weize Wang | Michel Molière | Hanlin Liao
Source: Surface and Coatings Technology (article, 2019-02-21)
Field: Materials Science — Materials Chemistry

Development of photocatalytically active heterostructured MnO/ZnO and CuO/ZnO films via solution precursor plasma spray process Materials science ; Photocatalysis ; Nanorod ; Methyl orange ; Chemical engineering ; Microstructure ; Oxide ; Band gap ; Zinc ; Chemical bath deposition ; Degradation (telecommunications) ; Thin film ; Nanotechnology ; Catalysis ; Optoelectronics ; Metallurgy ; Chemistry ; Organic chemistry ZnO doping and properties ; Copper-based nanomaterials and applications ; Ga2O3 and related materials
Authors: H. Dehne | A. Reitenbach | Andreas R. Bausch
Source: Scientific Reports (article, 2019-05-14)
Field: Chemistry — Organic Chemistry

Transient self-organisation of DNA coated colloids directed by enzymatic reactions Dynamic self-organisation far from equilibrium is a key concept towards building autonomously acting materials. Here, we report the coupling of an antagonistic enzymatic reaction of RNA polymerisation and degradation to the aggregation of micron sized DNA coated colloids into fractal structures. A transient colloidal aggregation process is controlled by competing reactions of RNA synthesis of linker strands by a RNA polymerase and their degradation by a ribonuclease. By limiting the energy supply (NTP) of the enzymatic reactions, colloidal clusters form and subsequently disintegrate without the need of external stimuli. Here, the autonomous colloidal aggregation and disintegration can be modulated in terms of lifetime and cluster size. By restricting the enzyme activity locally, a directed spatial propagation of a colloidal aggregation and disintegration front is realised. Colloid ; RNA ; Ribonuclease ; DNA ; Enzyme ; Limiting ; Polymerase ; Chemistry ; Biophysics ; Nucleic acid ; Chemical engineering ; Nanotechnology ; Materials science ; Biochemistry ; Biology ; Organic chemistry Surfactants and Colloidal Systems ; Pickering emulsions and particle stabilization ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Jingyu Wang | Robert Kunkel | Jishan Luo | Yuhua Li | Hong Liu | Bradley N. Bohnstedt | Yingtao Liu | Chung‐Hao Lee
Source: Polymers (article, 2019-04-05)
Field: Materials Science — Polymers and Plastics

Shape Memory Polyurethane with Porous Architectures for Potential Applications in Intracranial Aneurysm Treatment Conventional endovascular embolization of intracranial (or brain) aneurysms using helical detachable platinum coils can be time-consuming and occasionally requires retreatment due to incomplete coil packing. These shortcomings create a need for new biomedical devices and methods of achieving brain aneurysm occlusion. This paper presents a biocompatible and highly porous shape memory polymer (SMP) material with potential applications in the development of novel endovascular devices for treating complex intracranial aneurysms. The novel highly porous polyurethane SMP is synthesized as an open cell foam material with a glass transition temperature (<i>T</i><sub>g</sub>) of 39 °C using a sugar particle leaching method. Once heated above the <i>T</i><sub>g</sub>, the compressed SMP foam is able to quickly return to its original shape. An electrical resistance heating method is also employed to demonstrate a potential triggering design for the shape recovery process in future medical applications. The mechanical properties of the developed SMP foam are characterized at temperatures up to 10 °C above the respective <i>T</i><sub>g</sub>. The results from this work demonstrate that the porous SMP material developed in this study and the electrical resistance heating trigger mechanism provide a solid foundation for future design of biomedical devices to enhance the long-term therapeutic outcomes of endovascular intracranial aneurysm treatments. Materials science ; Polyurethane ; Shape-memory alloy ; Porosity ; Endovascular treatment ; Composite material ; Elastomer ; Biomedical engineering ; Biocompatible material ; Aneurysm ; Surgery ; Medicine Polymer composites and self-healing ; Intracranial Aneurysms: Treatment and Complications ; Electrospun Nanofibers in Biomedical Applications
Authors: Siavash Asadollahi | M. Farzaneh | Luc Stafford
Source: Coatings (article, 2019-10-18)
Field: Materials Science — Surfaces, Coatings and Films

On the Icephobic Behavior of Organosilicon-Based Surface Structures Developed Through Atmospheric Pressure Plasma Deposition in Nitrogen Plasma In many regions around the world, atmospheric icing during freezing rains and ice storms can cause severe damage to exposed infrastructure. Subsequently, protective coatings capable of ice accumulation prevention or ice adhesion reduction, often referred to as icephobic coatings, have gained a significant amount of interest. In this study, we examine an atmospheric-pressure plasma jet technique for the development of organosilicon-based icephobic coatings on aluminum substrates. Initially, Al-6061 samples are exposed to multiple passes of air plasma treatment at very short jet-to-substrate distances to create a microporous alumina-based surface structure. These surfaces are then used for plasma deposition of superhydrophobic coatings in the same jet with hexamethyldisiloxane (HMDSO) as the precursor and nitrogen as the plasma gas. Several samples are created with varying plasma precursor flow rates and number of deposition passes. All samples are exposed to three cycles of icing/de-icing to estimate coatings’ stability in aggressive natural conditions. The effects of multiple icing/de-icing cycles on surface chemistry, surface morphology, and wetting behavior is studied. It is shown that the most remarkable mechanism through which icing affects surface properties is coating removal during aggressive de-icing procedure. Finally, the icephobic properties of the most efficient coating (referred to as PT5x3) is further studied through 10 cycles of icing/de-icing, and it is shown that this coating can reduce ice adhesion strength by a factor of at least two for up to nine cycles of icing/de-icing. Icing ; Atmospheric-pressure plasma ; Materials science ; Coating ; Wetting ; Deposition (geology) ; Composite material ; Icing conditions ; Chemical engineering ; Plasma ; Meteorology Surface Modification and Superhydrophobicity ; Plasma Applications and Diagnostics ; Silicone and Siloxane Chemistry
Authors: Luis I. Granone | Konstantin V. Nikitin | Alexei V. Emeline | Ralf Dillert | Detlef W. Bahnemann
Source: Catalysts (article, 2019-05-09)
Field: Materials Science — Materials Chemistry

Effect of the Degree of Inversion on the Photoelectrochemical Activity of Spinel ZnFe2O4 Physicochemical properties of spinel ZnFe2O4 (ZFO) are known to be strongly affected by the distribution of the cations within the oxygen lattice. In this work, the correlation between the degree of inversion, the electronic transitions, the work function, and the photoelectrochemical activity of ZFO was investigated. By room-temperature photoluminescence measurements, three electronic transitions at approximately 625, 547, and 464 nm (1.98, 2.27, and 2.67 eV, respectively) were observed for the samples with different cation distributions. The transitions at 625 and 547 nm were assigned to near-band-edge electron-hole recombination processes involving O2- 2p and Fe3+ 3d levels. The transition at 464 nm, which has a longer lifetime, was assigned to the relaxation of the excited states produced after electron excitations from O2- 2p to Zn2+ 4s levels. Thus, under illumination with wavelengths shorter than 464 nm, electron-hole pairs are produced in ZFO by two apparently independent mechanisms. Furthermore, the charge carriers generated by the O2− 2p to Zn2+ 4s electronic transition at 464 nm were found to have a higher incident photon-to-current efficiency than the ones generated by the O2− 2p to Fe3+ 3d electronic transition. As the degree of inversion of ZFO increases, the probability of a transition involving the Zn2+ 4s levels increases and the probability of a transition involving the Fe3+ 3d levels decreases. This effect contributes to the increase in the photoelectrochemical efficiency observed for the ZFO photoanodes having a larger cation distribution. Spinel ; Excited state ; Materials science ; Photoluminescence ; Electron ; Atomic electron transition ; Degree (music) ; Chemistry ; Atomic physics ; Physics ; Optoelectronics ; Spectral line Copper-based nanomaterials and applications ; Electronic and Structural Properties of Oxides ; ZnO doping and properties