332,861 results match your criteria Organic Process Research and Development [Journal]


Polychaete mucopolysaccharide alters sediment microbial diversity and stimulates ammonia-oxidising functional groups.

FEMS Microbiol Ecol 2018 Dec 14. Epub 2018 Dec 14.

Marine Biological Association of the United Kingdom, The Laboratory, Citadel Hill, Plymouth, PL1 2PB.

Sediment nitrogen cycling is a network of microbially-mediated biogeochemical processes that are vital in regulating ecosystem functioning. Mucopolysaccharides (mucus) are produced by many invertebrates and have the potential to be an important source of organic carbon and nitrogen to sediment microorganisms. At present, we have limited understanding of how mucopolysaccharide moderates total sediment microbial communities and specific microbial functional groups that drive nitrogen cycling processes. Read More

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December 2018
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Pilot Studies of VOC Exposure Profiles during Surgical Operations.

Ann Work Expo Health 2018 Dec 14. Epub 2018 Dec 14.

Institute of Occupational Medicine and Industrial Hygiene, College of Public Health, National Taiwan University, Taipei, Taiwan, R.O.C.

Volatile organic chemical exposure resulting from surgical operations is common in operating room personnel. The potential risk of long-term exposure to these low-level chemicals is always a concern. This study was conducted in an area hospital located in northern Taiwan to investigate the internal exposure scenario for operating room personnel. Read More

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December 2018

A decision tree-based integrated testing strategy for tailor-made carcinogenicity evaluation of test substances using genotoxicity test results and chemical spaces.

Mutagenesis 2018 Dec 14. Epub 2018 Dec 14.

R&D, Safety Science Research, Kao Corporation, Ichikai-Machi, Haga-Gun, Tochigi, Japan.

Genotoxicity evaluation has been widely used to estimate the carcinogenicity of test substances during safety evaluation. However, the latest strategies using genotoxicity tests give more weight to sensitivity; therefore, their accuracy has been very low. For precise carcinogenicity evaluation, we attempted to establish an integrated testing strategy for the tailor-made carcinogenicity evaluation of test materials, considering the relationships among genotoxicity test results (Ames, in vitro mammalian genotoxicity and in vivo micronucleus), carcinogenicity test results and chemical properties (molecular weight, logKow and 179 organic functional groups). Read More

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December 2018

Mass spectrometry imaging of low molecular weight metabolites in strawberry fruit (Fragaria x ananassa Duch.) cv. Primoris with Ag nanoparticle enhanced target.

Phytochemistry 2018 Dec 11;159:11-19. Epub 2018 Dec 11.

Rzeszów University of Technology, Faculty of Chemistry, 6 Powstańców Warszawy Ave., 35-959, Rzeszów, Poland.

Strawberry (Fragaria x ananassa Duch., Rosaceae) is the subject of many research studies due to its numerous features such as unique taste, aroma and health qualities. The distribution of low molecular weight metabolites belonging to aldehydes, ketones, alcohols, esters, organic acids, phenolics, amino acids and sugars classes within strawberry fruit cross-section was studied using mass spectrometry imaging (MSI) method with Ag nanoparticle enhanced target (AgNPET). Read More

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December 2018

A multi-site approach to investigate the role of toxicity and confounding factors on plant bioassay results.

Chemosphere 2018 Dec 3;219:482-492. Epub 2018 Dec 3.

Bordeaux INP, G&E, EA 4592, F-33600, Pessac, France; Univ. Bordeaux Montaigne, G&E, EA 4592, F-33600, Pessac, France.

Development of organisms that live on contaminated soils depends on toxicity as well as several physical and chemical soil properties. We aimed to identify plant bioassays most responsive to contaminants and not to confounding factors due to soil type differences. We implemented a multi-site approach in seven contaminated sites and used different ordinary plant bioassays (fourteen-day-shoot biomass and five-day-root and shoot elongation). Read More

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December 2018

Significant inhibition of photosynthesis and respiration in leaves of Cucumis sativus L. by oxybenzone, an active ingredient in sunscreen.

Chemosphere 2018 Dec 3;219:456-462. Epub 2018 Dec 3.

State Key Laboratory of Crop Biology, China; College of Life Sciences, Shandong Agricultural University, China. Electronic address:

Oxybenzone (OBZ), an active ingredient in most sunscreens, was recently shown to be toxic to humans, corals and other animals. This study is the first to demonstrate that OBZ can significantly inhibit photosynthesis and respiration in the leaves of a higher plant, cucumber. An OBZ suspension content as low as 0. Read More

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December 2018
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Application of an emulsified polycolloid substrate biobarrier to remediate petroleum-hydrocarbon contaminated groundwater.

Chemosphere 2018 Dec 5;219:444-455. Epub 2018 Dec 5.

Institute of Environmental Engineering, National Sun Yat-Sen University, Kaohsiung, Taiwan. Electronic address:

Emulsified polycolloid substrate (EPS) was developed and applied in situ to form a biobarrier for the containment and enhanced bioremediation of a petroleum-hydrocarbon plume. EPS had a negative zeta potential (-35.7 mv), which promoted its even distribution after injection. Read More

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December 2018

Spatial distribution and source identification of hydrophobic organic compounds (HOCs) on sedimentary microplastic in Hong Kong.

Chemosphere 2018 Dec 7;219:418-426. Epub 2018 Dec 7.

Department of Chemistry, City University of Hong Kong, Tat Chee Avenue, Hong Kong Special Administrative Region; State Key Laboratory in Marine Pollution, City University of Hong Kong, Tat Chee Avenue, Hong Kong Special Administrative Region. Electronic address:

The spatial distribution, composition and source of hydrophobic organic compounds (HOCs) including polyaromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs) and organochlorinated pesticides (OCPs) of the sedimentary microplastics (0.25-5 mm) in Hong Kong were investigated. The concentration of ΣPAHs ranged between 70. Read More

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December 2018

Fabrication of ploydopamine-kaolin supported Ag nanoparticles as effective catalyst for rapid dye decoloration.

Chemosphere 2018 Dec 7;219:400-408. Epub 2018 Dec 7.

College of Environmental Science and Engineering, Hunan University and Key Laboratory of Environmental Biology and Pollution Control (Hunan University), Ministry of Education, Changsha, 410082, PR China.

In this work, silver nanoparticles supported on polydopamine-kaolin composite (PDA-kaolin-Ag) was fabricated by an in-situ reduction method with PDA as both reductant and stabilizer. The morphology, composition, and structure of PDA-kaolin-Ag composite were characterized by transmission electron microscopy (TEM), X-ray powder diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). The catalytic reduction tests confirmed the importance of PDA modification and high catalytic activities of this as-prepared PDA-kaolin-Ag composite towards a model dye Rhodamine B. Read More

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December 2018
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Metals geochemistry and ecological risk assessment in a tropical mangrove (Can Gio, Vietnam).

Chemosphere 2018 Nov 30;219:365-382. Epub 2018 Nov 30.

Department of Analytical Chemistry, Faculty of Chemistry, University of Science, Vietnam National University, Ho Chi Minh City, Viet Nam; Faculty of Chemical Engineering and Food Technology, Nguyen Tat Thanh University, Viet Nam.

Mangrove sediments act as natural biogeochemical reactors, modifying metals partitioning after their deposition. The objectives of the present study were: to determine distribution and partitioning of metals (Fe, Mn, Ni, Cr, Cu, Co and As) in sediments and pore-waters of Can Gio Mangrove; and to assess their ecological risks based on Risk Assessment Code. Three cores were collected within a mudflat, beneath Avicennia alba and Rhizophora apiculata stands. Read More

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November 2018

Use of iron ore tailing from tailing dam as catalyst in a fenton-like process for methylene blue oxidation in continuous flow mode.

Chemosphere 2018 Dec 7;219:328-334. Epub 2018 Dec 7.

Reseacher at Federal University of Minas Gerais, Chemistry Department, Av. Pres. Antônio Carlos, 6627 - Pampulha, Belo Horizonte, MG, 31270-901, Brazil. Electronic address:

The global demand for iron ore with high iron contents to supply the steel industry is associated, in most countries, with the generation of tailings from mineral processing. The chemical compositions of iron ore tailings (basically FeO and SiO) make them an excellent candidate as a catalyst for advanced oxidation processes (AOPs), especially the Fenton process and its derivatives. Therefore, this paper aimed to transform iron ore tailings from tailing dams into catalysts able to activate HO for the purpose of treating, in a continuous flow, effluents contaminated with organic dyes, employing methylene blue as a model molecule. Read More

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December 2018
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Enhancement of excess sludge hydrolysis and decomposition with different lysozyme dosage.

J Hazard Mater 2018 Dec 3;366:395-401. Epub 2018 Dec 3.

School of Environment, Harbin Institute of Technology, Harbin 150090, China.

The performance of the lysozyme catalysis on excess sludge (ES) hydrolysis and decomposition was investigated in this study. For this purpose, the release of soluble organic matters from sludge flocs, extracellular polymeric substances (EPS) changes in composition and distribution and the quantity variations of microorganisms were monitored. Results indicated that lysozyme boosted the ES hydrolysis significantly with approximately 236. Read More

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December 2018

A new class of diamide scaffold: Design, synthesis and biological evaluation as potent antimitotic agents, tubulin polymerization inhibition and apoptosis inducing activity studies.

Bioorg Chem 2018 Dec 5;84:399-409. Epub 2018 Dec 5.

Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Cairo University, Cairo, Egypt.

A new series of diamide functional compounds has been designed, synthesized and confirmed by spectroscopic methods and elemental analyses. All the synthesized compounds were evaluated for their antiproliferative activity on HepG2 cell line. Compounds 3k and 3l were proved to have potent anticancer activity equipotent or more potent than reference compound Combretastatin A-4. Read More

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December 2018

Below- and aboveground production in cocoa monocultures and agroforestry systems.

Sci Total Environ 2018 Dec 5;657:558-567. Epub 2018 Dec 5.

Forschungsinstitut für Biologischen Landbau (FiBL), Department of International Cooperation, Ackerstrasse 113, Postfach 219, 5070 Frick, Switzerland.

Farmers expect yield reduction of cash crops like cocoa when growing in agroforestry systems compared to monocultures, due to competition for resources, e.g. nutrients and water. Read More

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December 2018

Multivariate analysis and modeling of soil quality indicators in long-term management systems.

Sci Total Environ 2018 Dec 4;657:457-465. Epub 2018 Dec 4.

Department of Plant Production, São Paulo State University-UNESP, 14884-900 Jaboticabal, SP, Brazil. Electronic address:

Soil management systems, as well as the long-term application of nitrogen fertilization, might promote changes in soil quality (SQ). The knowledge of how agronomic practices influence SQ is the main factor in the development of most sustainable management systems. Thus, the aim of this study was to evaluate the influence of long-term management systems on SQ through the analysis of 10 soil quality indicators (SQIs), to select the most sensitive SQIs through principal components analysis (PCA) and to propose a mathematical model that could estimate the activities of enzymes based on SQI values with simple and low-cost procedures in relation to enzyme measurement. Read More

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December 2018

Subsurface biogeochemistry is a missing link between ecology and hydrology in dam-impacted river corridors.

Sci Total Environ 2018 Nov 30;657:435-445. Epub 2018 Nov 30.

Pacific Northwest National Laboratory, Richland, WA, USA.

Global investment in hydropower is rapidly increasing, fueled by a need to manage water availability and by incentives promoting renewable energy sources. This expansion poses unrecognized risks to the world's vulnerable freshwater ecosystems. While many hydropower impacts have been investigated, dam-induced alterations to subsurface processes influence river corridor ecosystem health in ways that remain poorly understood. Read More

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November 2018
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Permafrost landslides promote soil CO emission and hinder C accumulation.

Sci Total Environ 2018 Dec 4;657:351-364. Epub 2018 Dec 4.

GFZ German Research Centre for Geosciences, Section Geomicrobiology, Telegrafenberg C-425, 14473 Potsdam, Germany; Institute of Earth and Environmental Sciences, University of Potsdam, 14476 Potsdam, Germany.

Landslides are common in high-latitude forest ecosystems that have developed on permafrost. The most vulnerable areas in the permafrost territories of Siberia occur on the south-facing slopes of northern rivers, where they are observed on about 20% of the total area of river slopes. Landslide disturbances will likely increase with climate change especially due to increasing summer-autumn precipitation. Read More

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December 2018

Biologically synthesized copper oxide nanoparticles enhanced intracellular damage in ciprofloxacin resistant ESBL producing bacteria.

Microb Pathog 2018 Dec 11. Epub 2018 Dec 11.

School of Chemistry & Chemical Engineering, Anhui Province Key Laboratory of Chemistry for Inorganic/Organic Hybrid Functionalized Materials, Anhui University, Hefei, Anhui 230601, PR China. Electronic address:

Copper oxide nanoparticles (CuO NPs) were synthesized biologically using leaf extract of Camilla japonica. The typical UV-visible spectral peak of CuO NPs was observed at a wavelength of ∼290 nm, which confirmed their successful synthesis. From scanning electron microscope (SEM) and transmission electron microscope (TEM) analyses, the synthesized CuO NPs were found to possess spherical shape. Read More

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December 2018

Unbiased Measurement of Phosphate and Phosphorus Speciation in Surface Waters.

Environ Sci Technol 2018 Dec 14. Epub 2018 Dec 14.

Trace-level phosphate analysis and phosphorus speciation in surface water remained challenging due to adsorption and phosphate uptake by microorganisms. In this study a two-dimensional ion chromatography separation coupled to electrospray ionization high-resolution mass spectrometry (2D-IC-ESI-MS) allowed isotope dilution quantitation of phosphate with simultaneous analysis of eleven phosphate-containing metabolites and two inorganic condensed phosphates. Samples were collected from Lake St. Read More

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December 2018

Sugarcane apoplast fluid modulates the global transcriptional profile of the diazotrophic bacteria Paraburkholderia tropica strain Ppe8.

PLoS One 2018 14;13(12):e0207863. Epub 2018 Dec 14.

Embrapa Agrobiologia, Seropédica-RJ-CEP, Brazil.

The stalk apoplast fluid of sugarcane contains different sugars, organic acids and amino acids that may supply the demand for carbohydrates by endophytic bacteria including diazotrophs P. tropica (syn. B. Read More

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December 2018

High-Performance Synthesis of Phosphorus-Doped Graphene Materials and Stabilization of Phosphoric Micro- and Nanodroplets.

Langmuir 2018 Dec 14. Epub 2018 Dec 14.

Zelinsky Institute of Organic Chemistry , Russian Academy of Sciences , Leninsky Prospekt, 47 , Moscow 119991 , Russia.

A thermally induced cascade process leading to the formation of stable micro- and nanometer-size phosphoric droplets was developed starting from a molecular precursor. Microwave-induced pyrolysis of 1,2,3,4,5-pentaphenylphosphole oxide proceeded through a series of subsequent transformations involving formation of phosphorus-doped graphene oxide layers, seeding of carbon surface with phosphorus centers, and assembling of stable droplets. A complex nanostructured organization of the material was established in a remarkably short time of 3 min, and the process was performed in a thermally induced manner using microwave irradiation. Read More

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December 2018

Adsorption Structure of Mono- and Diradicals on a Cu(111) Surface: Chemoselective Dehalogenation of 4-Bromo-3''-iodo- p-terphenyl.

ACS Nano 2018 Dec 14. Epub 2018 Dec 14.

Selectivity is a key parameter for building customized organic nanostructures via bottom-up approaches. Therefore, strategies are needed, which allow connecting molecular entities at a specific stage of the assembly process in a chemoselective manner. Studying the mechanisms of such reactions is the key to apply these transformations for the build-up of organic nanostructures on surfaces. Read More

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December 2018

Functional and Transcriptomic Characterization of a Dye-decolorizing Fungus from Rhizosphere.

Pol J Microbiol 2018 ;67(4):417-430

Institute of Medicinal Plant Development, Chinese Academy of Medical Sciences , Beijing , China.

We isolated three laccase-producing fungus strains from Taxus rhizosphere. Myrotheium verrucaria strain DJTU-sh7 had the highest laccase activity of 216.2 U/ml, which was increased to above 300 U/ml after optimization. Read More

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January 2018

[The clinical laboratory characteristic of primary acute cytomegalovirus infection in non-immunocompromised adult patients].

Klin Lab Diagn 2018 ;63(1):51-54

The state budget institution of health care "The clinical center of prevention and struggle with AIDS" of the Minzdrav of the Krasnodar kraii, 350015, Krasnodar, Russia.

The purpose of study is the clinical laboratory characteristic of acquired acute cytomegalovirus infection in nonimmunocompromised adult patients. The sampling included 75 patients with acquired acute cytomegalovirus infection admitted to the specialized clinical infection hospital of the Minzdrav of the Krasnodar kraii. The verifcation of diagnosis was implemented using serological tests and polymerase chain reaction. Read More

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January 2018

A Three-dimensional Dynamic Supramolecular "Sticky Fingers" Organic Framework.

Angew Chem Int Ed Engl 2018 Dec 14. Epub 2018 Dec 14.

SPAIN.

Engineering high recognition host-guest materials is a burgeoning area in basic and applied research. The challenge of exploring novel porous materials with advanced functionalities, prompted us to develop dynamic crystalline structures promoted by soft interactions. Herein, we demonstrate the first example of a pure molecular dynamic crystalline framework held together by means of weak "sticky fingers" van der Waals interactions. Read More

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December 2018

In Situ Electrochemical Conversion of Ultrathin Tannin-NiFe Complex Film as an Efficient Oxygen-Evolving Electrocatalyst.

Angew Chem Int Ed Engl 2018 Dec 14. Epub 2018 Dec 14.

Tianjin University, Department of Chemistry, #92, Weijin Road, Nankai District, Department of Chemistry, School of Science, Tianjin University, 300072, Tianjin, CHINA.

Oxygen evolution reaction (OER) is an important half reaction in many energy conversion and storage techniques. However, the development of a low-cost easy-prepared OER electrocatalyst with high mass activity and rapid kinetics is still challenging. Here, we report the facile deposition of tannin-NiFe (TANF) complex film on carbon fiber paper (CP) as a highly efficient OER electrocatalyst. Read More

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December 2018

Wafer-Scale Fabrication of High-Performance n-Type Polymer Monolayer Transistors Using a Multi-Level Self-Assembly Strategy.

Adv Mater 2018 Dec 14:e1806747. Epub 2018 Dec 14.

Beijing National Laboratory for Molecular Sciences (BNLMS), Key Laboratory of Bioorganic Chemistry and Molecular Engineering of Ministry of Education, Key Laboratory of Polymer Chemistry and Physics of Ministry of Education, Center of Soft Matter Science and Engineering, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China.

Wafer-scale fabrication of high-performance uniform organic electronic materials is of great challenge and has rarely been realized before. Previous large-scale fabrication methods always lead to different layer thickness and thereby poor film and device uniformity. Herein, the first demonstration of 4 in. Read More

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December 2018

Fused Aromatic Network Structures as a Platform for Efficient Electrocatalysis.

Adv Mater 2018 Dec 14:e1805062. Epub 2018 Dec 14.

School of Energy and Chemical Engineering, Center for Dimension-Controllable Organic Frameworks, Ulsan National Institute of Science and Technology (UNIST), 50 UNIST, Ulsan, 44919, South Korea.

Fused aromatic network (FAN) structures are a category of ordered porous polymers that permit the specific fusion of building blocks into extended porous network structures with designed skeletons and pores. One significant feature of FANs is that their structures can be tailorable with fused aromatic rings without rotatable single-bond connectivity. As a result, the geometry and space orientation of the building blocks are easily incorporated to guide the topological expansion of the architectural periodicity. Read More

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December 2018

Highly Efficient and Stable Inverted Perovskite Solar Cell Obtained via Treatment by Semiconducting Chemical Additive.

Adv Mater 2018 Dec 14:e1805554. Epub 2018 Dec 14.

Department of Materials Science and Engineering and KIST-UNIST Ulsan Center for Convergent Materials/Low Dimensional Carbon Center/Perovtronics Research Center, Ulsan National Institute of Science and Technology (UNIST), UNIST-gil 50, Ulsan, 44919, Republic of Korea.

The addition of chemical additives is considered as a promising approach for obtaining high-quality perovskite films under mild conditions, which is essential for both the efficiency and the stability of organic-inorganic hybrid perovskite solar cells (PeSCs). Although such additive engineering yields high-quality films, the inherent insulating property of the chemical additives prevents the efficient transport and extraction of charge carriers, thereby limiting the applicability of this approach. Here, it is shown that organic conjugated molecules having rhodanine moieties (i. Read More

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December 2018

An antibiofilm coating of 5-aryl-2-aminoimidazole covalently attached to a titanium surface.

J Biomed Mater Res B Appl Biomater 2018 Dec 13. Epub 2018 Dec 13.

Department of Microbial and Molecular Systems, Centre of Microbial and Plant Genetics (CMPG), KU Leuven, Kasteelpark Arenberg 20 Box 2460, 3001 Leuven, Belgium.

Biofilms, especially those formed by Staphylococcus aureus, play a key role in the development of orthopedic implant infections. Eradication of these infections is challenging due to the elevated tolerance of biofilm cells against antimicrobial agents. In this study, we developed an antibiofilm coating consisting of 5-(4-bromophenyl)-N-cyclopentyl-1-octyl-1H-imidazol-2-amine, designated as LC0024, covalently bound to a titanium implant surface (LC0024-Ti). Read More

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December 2018
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A Cross-linked Conjugated Polymer Photosensitizer Enables Efficient Sunlight-induced Photooxidation.

Angew Chem Int Ed Engl 2018 Dec 13. Epub 2018 Dec 13.

National University of Singapore, Department of Chemical and Biomolecular Engineering, 4 Engineering Drive 4, National University of Singapore, 117585, Singapore, SINGAPORE.

Photooxidation under sunlight has great potentials in organic synthesis, bacterial killing, organic waste treatment, etc. Photosensitizers (PSs) often play a very important role in this process. High 1O2 generation efficiency and excellent photostability under sunlight, as well as easy recyclability are ideal properties for PSs used for photooxidation, which are not easy to achieve simultaneously. Read More

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December 2018

Reductive performance of ZVI/Cu polyscale particle to decolorize reactive black 5.

Microsc Res Tech 2018 Dec 14. Epub 2018 Dec 14.

Key Lab of Science and Technology of Eco-textile, Ministry of Education, College of Chemistry, Chemical Engineering and Biotechnology, Donghua University, Shanghai, China.

Based on direct reducing of copper ions by commercially available zero valent iron (ZVI), ZVI/Cu polyscale particles with high activation are synthesized and exhibit significant removal efficiency for reactive black (RB) dye. The ZVI/Cu polyscale particles could maintain a good performance for RB removal at a wide pH range of 3.0-9. Read More

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December 2018

A Metal-Organic-Framework-Derived g-C3N4/α-Fe2O3 Hybrid for Enhanced Visible-Light-Driven Photocatalytic.

Chemistry 2018 Dec 13. Epub 2018 Dec 13.

CHINA.

As one of the most efficient systems for photocatalytic hydrogen evolution, the Z-scheme system consisting of different semiconductors with a reversible donor-acceptor pair has attracted great attention. Considering for the nontoxicity and low cost of photocatalysts, a series of g-C3N4/α-Fe2O3 hybrids were rationally constructed based on the Z-scheme mechanism for the first time using a metal-organic framework template approach that can fine-tune the compositions and properties of the hybrids. An optimized hybrid, g-C3N4/α-Fe2O3-2, exhibited prominent photocatalytic water splitting performance with a visible light response. Read More

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December 2018

Confinement of Perovskite-QDs within a Single MOF Crystal for Significantly Enhanced Multiphoton Excited Luminescence.

Adv Mater 2018 Dec 14:e1806897. Epub 2018 Dec 14.

State Key Laboratory of Silicon Materials, Cyrus Tang Center for Sensor Materials and Applications, School of Materials Science and Engineering, Zhejiang University, Hangzhou, 310027, China.

The development of the photostable higher-order multiphoton-excited (MPE) upconversion single microcrystalline material is fundamentally and technologically important, but very challenging. Here, up to five-photon excited luminescence in a host-guest metal-organic framework (MOF) and perovskite quantum dot (QD) hybrid single crystal ZJU-28⊃MAPbBr is shown via an in situ growth approach. Such a MOF strategy not only results in a high QD loading concentration, but also significantly diminishes the aggregation-caused quenching (ACQ) effect, provides effective surface passivation, and greatly reduces the contact of the QDs with the external bad atmosphere due to the confinement effect and protection of the framework. Read More

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December 2018

Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation.

J Comput Chem 2018 Dec 14. Epub 2018 Dec 14.

Max-Planck-Institut für Kohlenforschung, 45470, Mülheim an der Ruhr, Germany.

Most modern semiempirical quantum-chemical (SQC) methods are based on the neglect of diatomic differential overlap (NDDO) approximation to ab initio molecular integrals. Here, we check the validity of this approximation by computing all relevant integrals for 32 typical organic molecules using Gaussian-type orbitals and various basis sets (from valence-only minimal to all-electron triple-ζ basis sets) covering in total more than 15.6 million one-electron (1-e) and 10. Read More

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December 2018

Singlet/triplet exciton dissociation and charge recombination in donor-acceptor ThQs-C /PDIxCN complexes.

J Comput Chem 2018 Dec 14. Epub 2018 Dec 14.

Department of Chemistry, State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, China.

The donor-acceptor interface plays a critically important role in determining the power conversion efficiency of organic solar cells via controlling charge separation (CS) and recombination (CR) processes. Here, we combine the electronic structure calculations with electron transfer rate theory to clarify the CS and CR processes in ThQs-C /PDIxCN donor-acceptor complexes. The results reveal that in ThQs-PDIxCN the CS comes from both the dissociations of photo-induced singlet exciton and singlet fission-induced triplet exciton with a high efficiency, whereas in ThQs-C only the singlet exciton dissociation can take place because the triplet exciton lies below the charge-transfer exciton. Read More

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December 2018

TGMin: An efficient global minimum searching program for free and surface-supported clusters.

J Comput Chem 2018 Dec 14. Epub 2018 Dec 14.

Department of Chemistry and Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084, China.

In this article, we introduce an efficient global-minimum structural search program named Tsinghua Global Minimum 2 (TGMin-2), which is the successor of the original TGMin algorithm that was developed in our group in 2011. We have introduced a number of new features and improvements into TGMin-2, including a symmetric structure generation algorithm that can produce good initial seeds for small- and medium-size clusters, the duplicated structure identification algorithm, and the improved structure adaption algorithm that was implemented in the original TGMin code. To predict the simulated photoelectron spectrum (PE spectrum) automatically, we also implemented a standalone program named AutoPES (Auto Photoelectron Spectroscopy), which can be used to simulate PE spectra and compare them with experimental results automatically. Read More

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December 2018

Revisiting the Optimal Nano-Morphology: Towards Amorphous Organic Photovoltaics.

Chem Rec 2018 Dec 13. Epub 2018 Dec 13.

Department of Chemistry and Chemical Engineering, Royal Military College of Canada, Kingston, ON, Canada, K7K 7B4.

Organic photovoltaic cells commonly use an active layer with a polycrystalline bulk heterojunction. However, for simplifying the fabrication process, it may be worthwhile to use an amorphous active layer to lessen the burden on processing to achieve optimal performance. While polymers can adopt amorphous phases, molecular glasses, small molecules that can readily form glassy phases and do not crystallize over time, offer an appealing alternative, being monodisperse species. Read More

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December 2018

Doping-Free White Organic Light-Emitting Diodes.

Chem Rec 2018 Dec 13. Epub 2018 Dec 13.

LUMINOUS!, Centre of Excellence for Semiconductor Lighting and Displays, School of Electrical and Electronic Engineering, Nanyang Technological University, Nanyang Avenue, 639798, Singapore.

Doping-free white organic light-emitting diodes (WOLEDs) have great potential to the next-generation solid-state lighting and displays due to the excellent properties, such as high efficiency, bright luminance, low power consumption, simplified structure and low cost. In this account, our recent developments on doping-free WOLEDs have been summarized. Firstly, fundamental concepts of doping-free WOLEDs have been described. Read More

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December 2018

Self-assembly and ordering of peptide-based cavitands in water and DMSO - the power of hydrophobic effects combined with neutral hydrogen bonds.

Chemistry 2018 Dec 13. Epub 2018 Dec 13.

Polish Academy of Sciences, Institute of Organic Chemistry, Kasprzaka 44/52, 01-224, Warsaw, POLAND.

Directional self-assembly of uncharged molecules in water is a major challenge in supramolecular chemistry. In this paper we demonstrate that peptide-based cavitands wrap around a hydrophobic core (fullerene C60) forming highly ordered three-component complexes in water by a combination of hydrophobic effect and hydrogen bonding interactions (thus resembling the molten globule stage of protein folding). The complexes are characterized by NMR (diffusion-ordered spectroscopy, DOSY), SAXS, and circular dichroism, and their structure was ultimately confirmed by X-ray crystallography. Read More

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December 2018

Well-Defined Metal Nanoparticles@Covalent Organic Framework Yolk-Shell Nanocages by ZIF-8 Template as Catalytic Nanoreactors.

Small 2018 Dec 13:e1804419. Epub 2018 Dec 13.

College of Materials Science and Engineering, Fuzhou University, New Campus, Minhou, Fujian, 350108, China.

Yolk-shell nanoreactors have received considerable interest for use in catalysis. However, the controlled synthesis of continuous crystalline shells without imperfections or cracks remains challenging. Here, a strategy for the synthesis of yolk-shell metal nanoparticles@covalent organic framework (MNPs@COF) nanoreactors by using MNPs@ZIF-8 core-shell nanostructures as a self-template is designed and developed. Read More

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December 2018

Mineralized microbialites as archives of environmental evolution, Laguna Negra, Catamarca Province, Argentina.

Geobiology 2018 Dec 13. Epub 2018 Dec 13.

Department of Earth & Planetary Sciences, The University of Tennessee, Knoxville, Tennessee.

Environmental fluctuations are recorded in a variety of sedimentary archives of lacustrine depositional systems. Geochemical signals recovered from bottom sediments in closed-basin lakes are among the most sensitive paleoenvironmental indicators and are commonly used in reconstructing lake evolution. Microbialites (i. Read More

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December 2018

Special Issue: Flow/Microwave Chemistry.

Authors:
Hironao Sajiki

Chem Rec 2018 Dec 13. Epub 2018 Dec 13.

Laboratory of Organic Chemistry, Gifu Pharmaceutical University, Japan.

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December 2018

Gram-scale Total Syntheses of Sarpagine Alkaloids and non-Natural Derivatives.

Chemistry 2018 Dec 13. Epub 2018 Dec 13.

GERMANY.

This work describes the total synthesis of 3 members of the sarpagine alkaloid family and 10 non-natural congeners via an improved synthetic sequence which was designed to the point of gram-scale production of materials suited for SAR-studies. Furthermore, the manuscript details how the synthetic route was used to access the biogenetically completely unrelated stemona alkaloid parvineostemonine (34), posing a showcase for efficient synthetic design. Read More

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December 2018

Macrocyclization enhances affinity of chemokine-binding peptoids.

Biopolymers 2018 Dec 13:e23244. Epub 2018 Dec 13.

Clemens-Schöpf-Institute of Organic Chemistry and Biochemistry, TU Darmstadt, Darmstadt, Germany.

Peptoids that bind to protein targets can be selected from one-bead-one-compound libraries. Macrocyclization has been often used to increase conformational rigidity and binding affinity in both peptides and peptoids. Here we describe a combined strategy to label and cyclize hexameric peptoid sequences previously identified in a screen against the inflammatory chemokine interleukin-8/CXCL8 that is involved in a number of inflammatory diseases. Read More

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December 2018

Scavenger birds exploiting rubbish dumps: Pathogens at the gates.

Transbound Emerg Dis 2018 Dec 13. Epub 2018 Dec 13.

Grupo de Investigaciones en Biología de la Conservación, Laboratorio Ecotono, INIBIOMA (Universidad Nacional Del Comahue - CONICET), Quintral 1250 (R8400FRF), San Carlos de Bariloche, Argentina.

Different bacteria are present in rubbish dumps used as food resources by various bird species. Birds may be good indicators of the presence of zoonotic diseases in these sites since they can be infected with zoonotic pathogens by foraging on organic waste, and can also act as carriers. We studied if foraging in rubbish dumps increases the occurrence of Salmonella spp. Read More

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December 2018

Applications of Metal-Organic-Framework-Derived Carbon Materials.

Adv Mater 2018 Dec 13:e1804740. Epub 2018 Dec 13.

School of Chemistry and Chemical Engineering, Institute for Innovative Materials and Energy, Yangzhou University, Yangzhou, 225009, Jiangsu, P. R. China.

Carbon materials derived from metal-organic frameworks (MOFs) have attracted much attention in the field of scientific research in recent years because of their advantages of excellent electron conductivity, high porosity, and diverse applications. Tremendous efforts are devoted to improving their chemical and physical properties, including optimizing the morphology and structure of the carbon materials, compositing them with other materials, and so on. Here, many kinds of carbon materials derived from metal-organic frameworks are introduced with a particular focus on their promising applications in batteries (lithium-ion batteries, lithium-sulfur batteries, and sodium-ion batteries), supercapacitors (metal oxide/carbon and metal sulfide/carbon), electrocatalytic reactions (oxygen reduction reaction, oxygen evolution reaction, and hydrogen evolution reaction), water treatment (MOF-derived carbon and other techniques), and other possible fields. Read More

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December 2018

Dynamic Interactions in Synthetic Receptors: A Guest Exchange Saturation Transfer Study.

Chemistry 2018 Dec 12. Epub 2018 Dec 12.

Weizmann Institute of Science, Organic Chemistry, Weizmann Institute of Science, 76100, Rehovot, ISRAEL.

The accumulated knowledge regarding molecular architectures is based on established, reliable and accessible analytical tools that provide robust structural and functional information on assemblies. However, both the dynamicity and low population of noncovalently interacting moieties within studied molecular systems limit the efficiency and accuracy of traditional methods. Herein, we demonstrate the use of a saturation transfer-based NMR approach to study the dynamic binding characteristics of an anion to a series of synthetic receptors derived from bambusuril macrocycles. Read More

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December 2018

The Semiconductor/Conductor Interface Piezoresistive Effect in an Organic Transistor for Highly Sensitive Pressure Sensors.

Adv Mater 2018 Dec 13:e1805630. Epub 2018 Dec 13.

Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Department of Chemistry, School of Sciences, Tianjin University, Tianjin, 300072, China.

The piezoresistive pressure sensor, a kind of widely investigated artificial device to transfer force stimuli to electrical signals, generally consists of one or more kinds of conducting materials. Here, a highly sensitive pressure sensor based on the semiconductor/conductor interface piezoresistive effect is successfully demonstrated by using organic transistor geometry. Because of the efficient combination of the piezoresistive effect and field-effect modulation in a single sensor, this pressure sensor shows excellent performance, such as high sensitivity (514 kPa ), low limit of detection, short response and recovery time, and robust stability. Read More

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December 2018

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations.

J Comput Chem 2019 Jan;40(2):532-542

Center of Nanophase Materials Sciences & Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831.

We propose a fast and accurate calculation method to compute the electronic couplings between molecular units in a thiophene-ring-based polymer chain mimicking a real organic semiconducting polymer, poly(3-hexylthiophene). Through a unit block diabatization scheme, the method employed minimal number of diabatic orbitals to compute the site energies and electronic couplings, which were validated by comparing with benchmark density functional theory calculations. In addition, by using the obtained electronic couplings, a quantum dynamics simulation was carried out to propagate a hole initially localized in a thiophene-ring unit of the polymer chain. Read More

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January 2019