jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Niina Lietzén | Lu Cheng | Robert Moulder | Heli Siljander | Essi Laajala | Taina Härkönen | Aleksandr Peet | Aki Vehtari | Vallo Tillmann | Mikael Knip | Harri Lähdesmäki | Riitta Lahesmaa
Source: Scientific Reports (article, 2018-04-11)
Field: Chemistry — Spectroscopy

Characterization and non-parametric modeling of the developing serum proteome during infancy and early childhood Children develop rapidly during the first years of life, and understanding the sources and associated levels of variation in the serum proteome is important when using serum proteins as markers for childhood diseases. The aim of this study was to establish a reference model for the evolution of a healthy serum proteome during early childhood. Label-free quantitative proteomics analyses were performed for 103 longitudinal serum samples collected from 15 children at birth and between the ages of 3-36 months. A flexible Gaussian process-based probabilistic modelling framework was developed to evaluate the effects of different variables, including age, living environment and individual variation, on the longitudinal expression profiles of 266 reliably identified and quantified serum proteins. Age was the most dominant factor influencing approximately half of the studied proteins, and the most prominent age-associated changes were observed already during the first year of life. High inter-individual variability was also observed for multiple proteins. These data provide important details on the maturing serum proteome during early life, and evaluate how patterns detected in cord blood are conserved in the first years of life. Additionally, our novel modelling approach provides a statistical framework to detect associations between covariates and non-linear time series data. Proteome ; Computational biology ; Parametric statistics ; Computer science ; Bioinformatics ; Medicine ; Biology ; Mathematics ; Statistics Advanced Proteomics Techniques and Applications ; Monoclonal and Polyclonal Antibodies Research ; vaccines and immunoinformatics approaches
Authors: A. Krztoń‐Maziopa | Edyta Pęśko | R. Puźniak
Source: Journal of Physics Condensed Matter (article, 2018-04-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Superconducting selenides intercalated with organic molecules: synthesis, crystal structure, electric and magnetic properties, superconducting properties, and phase separation in iron based-chalcogenides and hybrid organic-inorganic superconductors Layered iron-based superconducting chalcogenides intercalated with molecular species are the subject of intensive studies, especially in the field of solid state chemistry and condensed matter physics, because of their intriguing chemistry and tunable electric and magnetic properties. Considerable progress in the research, revealing superconducting inorganic-organic hybrid materials with transition temperatures to superconducting state, T <sub>c</sub>, up to 46 K, has been brought in recent years. These novel materials are synthesized by low-temperature intercalation of molecular species, such as solvates of alkali metals and nitrogen-containing donor compounds, into layered FeSe-type structure. Both the chemical nature as well as orientation of organic molecules between the layers of inorganic host, play an important role in structural modifications and may be used for fine tuning of superconducting properties. Furthermore, a variety of donor species compatible with alkali metals, as well as the possibility of doping also in the host structure (either on Fe or Se sites), makes this system quite flexible and gives a vast array of new materials with tunable electric and magnetic properties. In this review, the main aspects of intercalation chemistry are discussed with a particular attention paid to the influence of the unique nature of intercalating species on the crystal structure and physical properties of the hybrid inorganic-organic materials. To get a full picture of these materials, a comprehensive description of the most effective chemical and electrochemical methods, utilized for synthesis of intercalated species, with critical evaluation of their strong and weak points, related to feasibility of synthesis, phase purity, crystal size and morphology of final products, is included as well. Superconductivity ; Intercalation (chemistry) ; Materials science ; Crystal structure ; Alkali metal ; Molecule ; Nanotechnology ; Chemical physics ; Chemistry ; Inorganic chemistry ; Crystallography ; Condensed matter physics ; Organic chemistry ; Physics Iron-based superconductors research ; Rare-earth and actinide compounds ; Inorganic Chemistry and Materials
Authors: Javier L. Urraca | Belén Cortés‐Llanos | C. Aroca | Patricia de la Presa | Lucas Pérez | María C. Moreno‐Bondi
Source: The Journal of Physical Chemistry C (article, 2018-04-12)
Field: Chemistry — Analytical Chemistry

Magnetic Field-Induced Polymerization of Molecularly Imprinted Polymers In this work, we developed a novel approach for the preparation of molecularly imprinted polymer (MIP) coatings directly onto magnetic multicore nanoparticles (MMCs) using alternating magnetic fields to trigger the polymerization reaction. MIPs were synthesized with rhodamine 123 (R123) as model template molecule, methacrylic acid as functional monomer, and trimethylolpropane trimethacrylate as cross-linker. The amount of iron oxide nanoparticles and the composition of the polymerization mixture were optimized to enable the thermal polymerization of a thin MIP shell on each MMC using electromagnetic heating without altering the properties of the recognition layer. The thickness of the polymerized MIP layer grafted onto the MMCs was fine-tuned by adjusting the dose of electromagnetic field (101.4 kHz, total power dissipation = 105 W). The resulting magnetic multicore MIP nanoparticles (MMC-MIPs) were characterized by Fourier transform infrared and X-ray diffraction spectroscopy, transmission electron microscopy, and dynamic light scattering. Materials science ; Polymerization ; Molecularly imprinted polymer ; Dynamic light scattering ; Methacrylic acid ; Chemical engineering ; Polymer ; Precipitation polymerization ; Nanoparticle ; Monomer ; Magnetic nanoparticles ; Methacrylate ; Polymer chemistry ; Radical polymerization ; Nanotechnology ; Composite material ; Organic chemistry ; Chemistry Analytical chemistry methods development ; Mass Spectrometry Techniques and Applications ; Luminescence and Fluorescent Materials
Authors: Ferdinand F. E. Kohle | Joshua A. Hinckley | Songying Li | Nikhil Dhawan | William P. Katt | Jacob A. Erstling | Ulrike Werner‐Zwanziger | Josef W. Zwanziger | Richard A. Cerione | Ulrich Wiesner
Source: Advanced Materials (article, 2018-12-05)
Field: Materials Science — Materials Chemistry

Amorphous Quantum Nanomaterials In quantum materials, macroscopic behavior is governed in nontrivial ways by quantum phenomena. This is usually achieved by exquisite control over atomic positions in crystalline solids. Here, it is demonstrated that the use of disordered glassy materials provides unique opportunities to tailor quantum material properties. By borrowing ideas from single-molecule spectroscopy, single delocalized π-electron dye systems are isolated in relatively rigid ultrasmall (<10 nm diameter) amorphous silica nanoparticles. It is demonstrated that chemically tuning the local amorphous silica environment around the dye over a range of compositions enables exquisite control over dye quantum behavior, leading to efficient probes for photodynamic therapy (PDT) and stochastic optical reconstruction microscopy (STORM). The results suggest that efficient fine-tuning of light-induced quantum behavior mediated via effects like spin-orbit coupling can be effectively achieved by systematically varying averaged local environments in glassy amorphous materials as opposed to tailoring well-defined neighboring atomic lattice positions in crystalline solids. The resulting nanoprobes exhibit features proven to enable clinical translation. Amorphous solid ; Materials science ; Nanomaterials ; Delocalized electron ; Nanotechnology ; Quantum ; Chemical physics ; Spectroscopy ; Crystallography ; Physics ; Quantum mechanics Quantum Dots Synthesis And Properties ; Photochemistry and Electron Transfer Studies ; Perovskite Materials and Applications
Authors: Wen‐Xi Gao | Qi‐Jia Fan | Yue‐Jian Lin | Guo‐Xin Jin
Source: Chinese Journal of Chemistry (article, 2018-05-11)
Field: Chemistry — Organic Chemistry

Control of Heterometallic Three‐Dimensional Macrocycles with Aromatic Stacks in Tunable Host Cavities Using coinage metal (Cu(II), Ag(I)) hinges, two sets of heterometallic molecular capsules with analogous open‐ended cavities were prepared based on the half‐sandwich rhodium fragments. In the case of [Rh 4 Cu 4 ] cages, up to six‐fold‐stacked host‐guest structures were formed by varying the cavity's dimensions. Moreover, the series of capsules were demonstrated to self‐fine‐tune to form multi‐heteroguest arrays via favourable donor‐acceptor π interactions and Ag‐π interactions, as evidenced from single‐crystal X‐ray analysis. Chemistry ; Rhodium ; Crystallography ; Acceptor ; Host (biology) ; Metal ; Hinge ; Stereochemistry ; Catalysis ; Condensed matter physics ; Organic chemistry Supramolecular Chemistry and Complexes ; Magnetism in coordination complexes ; Supramolecular Self-Assembly in Materials
Authors: Andrzej Baliś | Szczepan Zapotoczny
Source: Nanomaterials (article, 2018-04-10)
Field: Materials Science — Materials Chemistry

Tailored Synthesis of Core-Shell Mesoporous Silica Particles—Optimization of Dye Sorption Properties Monodisperse spherical silica particles, with solid cores and mesoporous shells (SCMS), were synthesized at various temperatures using a one-pot method utilizing a cationic surfactant template. The temperature of the synthesis was found to significantly affect the diameters of both the cores (ca. 170-800 nm) and shells (ca. 11-80 nm) of the particles, which can be tailored for specific applications that require a high specific surface area of the nanocarriers (mesoporous shells) and simultaneously their mechanical robustness for, e.g., facile isolation from suspensions (dense cores). The applied method enabled the formation of the relatively thick mesoporous shells at conditions below room temperature. Radially ordered pores with narrow distributions of their sizes in 3-4 nm range were found in the shells. The adsorption ability of the SCMS particles was studied using rhodamine 6G as a model dye. Decolorization of the dye solution in the presence of the SCMS particles was correlated with their structure and specific surface area and reached its maximum for the particles synthesized at 15 °C. The presented strategy may be applied for the fine-tuning of the structure of SCMS particles and the enhancement of their adsorption capabilities. Rhodamine 6G ; Materials science ; Mesoporous material ; Dispersity ; Chemical engineering ; Mesoporous silica ; Adsorption ; Cationic polymerization ; Nanotechnology ; Nanoparticle ; Polymer chemistry ; Organic chemistry ; Chemistry Mesoporous Materials and Catalysis ; Catalytic Processes in Materials Science ; Zeolite Catalysis and Synthesis
Authors: Xiaolin Guan | Baocui Lu | Qijun Jin | Zhifei Li | Lin Wang | Kailong Wang | Shoujun Lai | Ziqiang Lei
Source: Industrial & Engineering Chemistry Research (article, 2018-10-15)
Field: Materials Science — Materials Chemistry

AIE-Active Fluorescent Nonconjugated Polymer Dots for Dual-Alternating-Color Live Cell Imaging Fine-tuning emission fluorescent bioprobes are highly desirable but still scarce for dual-alternating-color live cell imaging. Herein, a facile strategy has been reported to develop a dual-color nanoprobe for targeted cancer cell imaging. A new kind of nonconjugated polymer dots (Pdots) is prepared by the solution self-assembly of an amphiphilic 4-arm star polymer TPE-tetraPNIPAM-Eu(III) in aqueous media. The as-prepared Pdots show two well-separated emission peaks with a wavelength difference of 195 nm and possess a fluorescent-thermoresponsive property with a LCST at 37 °C. Furthermore, the efficient cellular uptake and low cytotoxicity of Pdots can be favorable for their applications in live cell imaging. The investigation of cellular imaging indicates that the photoswitchable dual-emission could be easily realized in targeted three cancer cells with a fluorescent label of Pdots by merely tuning the excitation wavelength. Therefore, this research may be of great help to open up a new and feasible path of developing AIE nonconjugated Pdots biomaterials for multicolor cell imaging applications. Nanoprobe ; Fluorescence ; Live cell imaging ; Polymer ; Aggregation-induced emission ; Nanotechnology ; Biological imaging ; Amphiphile ; Fluorescence-lifetime imaging microscopy ; Aqueous solution ; Materials science ; Chemistry ; Biophysics ; Cell ; Nanoparticle ; Copolymer ; Organic chemistry ; Optics ; Biochemistry Luminescence and Fluorescent Materials ; Carbon and Quantum Dots Applications ; Supramolecular Self-Assembly in Materials
Authors: Enza Fazio | A. Ridolfo | Giulia Neri
Source: Current Nanomaterials (article, 2018-09-15)
Field: Materials Science — Biomaterials

Thermally Activated Noble Metal Nanoparticles Incorporated in Electrospun Fiber-based Drug Delivery Systems Background: Nanosystems based on PEG-PLGA copolymer have attracted increasing interest in several biomedicine fields, due to their unique properties. Commonly, PEG-PLGA copolymer was used to formulate nanoparticles (NPs) for drug delivery applications. Only recently, the engineering of polymeric nanofibrous membrane able to be use like drug nanocarrier was investigated. Objective: The goal of this work is the development of two new drug delivery systems based on PEGylated-PLGA nanofibrous scaffolds, obtained by electrospinning deposition, simultaneous loaded with: i) silibinin, a therapeutic agent, ii) Au/Ag and iii) non-toxic Fe2O3 magnetic nanoparticles. Another interest aspect of the present work regards how the morphological structure can influence the drug release which has been fine-tuned by two external stimuli: a light source and a magnetic field. Methods: Noble metal nanocolloids were prepared in water by the pulsed laser ablation technique. The PEG-PLGA@Au/Ag-SLB added with Fe2O3-PVA nanofibers were fabricated by the electrospinning deposition method. Results: The use of “Surface Plasmon Resonance”-mediated localized photothermal effect, determined by the nanoparticles resonant absorption of visible radiation, allows to these systems to be able to employ for photothermal drug delivery therapies in proximity of tumor cells. All data obtained about the fiber scaffolds are compared to NPs based on the same PEG-PLGA copolymer, loaded with silibinin, Fe2O3 and Au/Ag nanoparticles alternatively. Nanofibers respects to NPs, showed interesting sustained responsive silibinin release for at least 60 h, without the burst effect. A diffusion-based theoretical model approach allowed to precisely describe the release mechanism. Conclusion: The effective and controlled silibilin drug release, upon application of either light irradiation or magnetic field for a definite time interval, has been demonstrated. Under the light stimulus, the fiber-shaped nanosystem reached a cumulative drug release value as high as 70% in the long time. On the overall, the information obtained could be useful to design suitable “on demand” nanocomposites in view of a therapeutic treatments protocol that requires a fast pharmacological action. Electrospinning ; Drug delivery ; Photothermal therapy ; Nanotechnology ; Materials science ; PLGA ; Nanoparticle ; Nanofiber ; Nanocarriers ; Noble metal ; Surface plasmon resonance ; Chemical engineering ; Polymer ; Metal ; Composite material Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Naheed Bibi | Eduardo Guimarães Ratier de Arruda | Alex Domingo | Aline Alves Oliveira | Carolina Galuppo | Quan Manh Phung | Naíma Mohammed Orra | Fanny Béron | Andrea Paesano | Kristine Pierloot | André Luiz Barboza Formiga
Source: Inorganic Chemistry (article, 2018-11-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Switching the Spin-Crossover Phenomenon by Ligand Design on Imidazole–Diazineiron(II) Complexes The iron(II) complexes of two structural isomers of 2-(1 H-imidazol-2-yl)diazine reveal how ligand design can be a successful strategy to control the electronic and magnetic properties of complexes by fine-tuning their ligand field. The two isomers only differ in the position of a single diazinic nitrogen atom, having either a pyrazine (Z) or a pyrimidine (M) moiety. However, [Fe(M)<sub>3</sub>](ClO<sub>4</sub>)<sub>2</sub> is a spin-crossover complex with a spin transition at 241 K, whereas [Fe(Z)<sub>3</sub>](ClO<sub>4</sub>)<sub>2</sub> has a stable magnetic behavior between 2 and 300 K. This is corroborated by temperature-dependent Mössbauer spectra showing the presence of a quintet and a singlet state in equilibrium. The temperature-dependent single-crystal X-ray diffraction results relate the spin-crossover observed in [Fe(M)<sub>3</sub>](ClO<sub>4</sub>)<sub>2</sub> to changes in the bond distances and angles of the coordination sphere of iron(II), hinting at a stronger σ donation of ligand Z in comparison to ligand M. The UV/vis spectra of both complexes are solved by means of the multiconfigurational wave-function-based method CASPT2 and confirm their different spin multiplicities at room temperature, as observed in the Mössbauer spectra. Calculations show larger stabilization of the singlet state in [Fe(Z)<sub>3</sub>]<sup>2+</sup> than in [Fe(M)<sub>3</sub>]<sup>2+</sup>, stemming from the slightly stronger ligand field of the former (506 cm<sup>-1</sup> in the singlet). This relatively weak effect is indeed capable of changing the spin multiplicity of the complexes and causes the appearance of the spin transition in the M complex. Chemistry ; Spin crossover ; Imidazole ; Ligand (biochemistry) ; Phenomenon ; Crossover ; Stereochemistry ; Crystallography ; Quantum mechanics ; Receptor Magnetism in coordination complexes ; Electron Spin Resonance Studies ; Lanthanide and Transition Metal Complexes
Authors: Daniel F. Sauer | Johannes Schiffels | Takashi Hayashi | Ulrich Schwaneberg | Jun Okuda
Source: Beilstein Journal of Organic Chemistry (review, 2018-11-19)
Field: Chemistry — Organic Chemistry

Olefin metathesis catalysts embedded in β-barrel proteins: creating artificial metalloproteins for olefin metathesis This review summarizes the recent progress of Grubbs-Hoveyda (GH) type olefin metathesis catalysts incorporated into the robust fold of β-barrel proteins. Anchoring strategies are discussed and challenges and opportunities in this emerging field are shown from simple small-molecule transformations over ring-opening metathesis polymerizations to in vivo olefin metathesis. Olefin metathesis ; Chemistry ; Metathesis ; Ring-opening metathesis polymerisation ; Olefin fiber ; Catalysis ; Combinatorial chemistry ; Barrel (horology) ; Salt metathesis reaction ; Organic chemistry ; Polymerization ; Materials science Synthetic Organic Chemistry Methods ; Chemical Synthesis and Analysis ; Peptidase Inhibition and Analysis
Authors: Katja Steck | Claudia Schmidt | Cosima Stubenrauch
Source: Gels (article, 2018-09-12)
Field: Chemistry — Organic Chemistry

The Twofold Role of 12-Hydroxyoctadecanoic Acid (12-HOA) in a Ternary Water—Surfactant—12-HOA System: Gelator and Co-Surfactant Gelled lyotropic liquid crystals can be formed by adding a gelator to a mixture of surfactant and solvent. If the gel network and the liquid-crystalline phase coexist without influencing each other, the self-assembly is called orthogonal. In this study, the influence of the organogelator 12-hydroxyoctadecanoic acid (12-HOA) on the lamellar and hexagonal liquid crystalline phases of the binary system H₂O⁻C<sub>12</sub>E₇ (heptaethylene glycol monododecyl ether) is investigated. More precisely, we added 12-HOA at mass fractions from 0.015 to 0.05 and studied the resulting phase diagram of the system H₂O⁻C<sub>12</sub>E₇ by visual observation of birefringence and by ²H NMR spectroscopy. In addition, the dynamic shear moduli of the samples were measured in order to examine their gel character. The results show that 12-HOA is partly acting as co-surfactant, manifested by the destabilization of the hexagonal phase and the stabilization of the lamellar phase. The higher the total surfactant concentration, the more 12-HOA is incorporated in the surfactant layer. Accordingly, its gelation capacity is substantially reduced in the surfactant solution compared to the system 12-HOA⁻<i>n</i>-decane, and large amounts of gelator are required for gels to form, especially in the lamellar phase. Pulmonary surfactant ; Ternary operation ; Ternary numeral system ; Materials science ; Chemistry ; Chemical engineering ; Computer science ; Biochemistry ; Engineering Surfactants and Colloidal Systems ; Molecular Sensors and Ion Detection ; Supramolecular Self-Assembly in Materials
Authors: Sándor B. Ötvös | Rebeka Mészáros | Gábor Varga | Marianna Kocsis | Zoltán Kónya | Ákos Kukovecz | Péter Pusztai | Pál Sipos | István Pálinkó | Ferenc Fülöp
Source: Green Chemistry (article, 2018-01-01)
Field: Chemistry — Organic Chemistry

A mineralogically-inspired silver–bismuth hybrid material: an efficient heterogeneous catalyst for the direct synthesis of nitriles from terminal alkynes A silver-containing hybrid material is reported as an effective heterogeneous catalyst for the direct synthesis of organic nitriles from terminal alkynes. Bismuth ; Catalysis ; Terminal (telecommunication) ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Computer science Catalytic Cross-Coupling Reactions ; Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Reactions
Authors: Wenxiong Shi | Zhonghan Zhang | Shuzhou Li
Source: The Journal of Physical Chemistry Letters (article, 2018-01-03)
Field: Materials Science — Materials Chemistry

Quantitative Prediction of Position and Orientation for Platonic Nanoparticles at Liquid/Liquid Interfaces Because of their intrinsic geometric structure of vertices, edges, and facets, Platonic nanoparticles are promising materials in plasmonics and biosensing. Their position and orientation often play a crucial role in determining the resultant assembly structures at a liquid/liquid interface. Here, we numerically explored all possible orientations of three Platonic nanoparticles (tetrahedron, cube, and octahedron) and found that a specific orientation (vertex-up, edge-up, or facet-up) is more preferred than random orientations. We also demonstrated their positions and orientations can be quantitatively predicted when the surface tensions dominate their total interaction energies. The line tensions may affect their positions and orientations only when total interaction energies are close to each other for more than one orientation. The molecular dynamics simulation results were in excellent agreement with our theoretical predictions. Our theory will advance our ability toward predicting the final structures of Platonic nanoparticle assemblies at a liquid/liquid interface. Orientation (vector space) ; Tetrahedron ; Position (finance) ; Nanoparticle ; Octahedron ; Vertex (graph theory) ; Materials science ; Cube (algebra) ; Enhanced Data Rates for GSM Evolution ; Chemical physics ; Crystallography ; Nanotechnology ; Geometry ; Physics ; Chemistry ; Computer science ; Mathematics ; Combinatorics ; Crystal structure Pickering emulsions and particle stabilization ; Gold and Silver Nanoparticles Synthesis and Applications ; Surfactants and Colloidal Systems