bluuebunny/crossref_metadata_2025_split huggingface dataset:
Implementation of empirical dispersion corrections to density functional theory for periodic systems
Authors: Reckien Werner , Janetzko Florian , Peintinger Michael F. , Bredow Thomas 
Published: June 2012

AbstractA recently developed empirical dispersion correction (Grimme et al., J. Chem. Phys. 2010, 132, 154104) to standard density functional theory (DFT‐D3) is implemented in the plane‐wave program package VASP. The DFT‐D3 implementation is compared with an implementation of the earlier DFT‐D2 version (Grimme, J. Comput. Chem. 2004, 25, 1463; Grimme, J. Comput. Chem. 2006, 27, 1787). Summation of empirical pair potential terms is performed over all atom pairs in the reference cell and over atoms in shells of neighboring cells until convergence of the dispersion energy is obtained. For DFT‐D3, the definition of coordination numbers has to be modified with respect to the molecular version to ensure convergence. The effect of three‐center terms as implemented in the original molecular DFT‐D3 version is investigated. The empirical parameters are taken from the original DFT‐D3 version where they had been optimized for a reference set of small molecules. As the coordination numbers of atoms in bulk and surfaces are much larger than in the reference compounds, this effect has to be discussed. The results of test calculations for bulk properties of metals, metal oxides, benzene, and graphite indicate that the original parameters are also suitable for solid‐state systems. In particular, the interlayer distance in bulk graphite and lattice constants of molecular crystals is considerably improved over standard functionals. With the molecular standard parameters (Grimme et al., J. Chem. Phys. 2010, 132, 154104; Grimme, J. Comput. Chem. 2006, 27, 1787) a slight overbinding is observed for ionic oxides where dispersion should not contribute to the bond. For simple adsorbate systems, such as Xe atoms and benzene on Ag(111), the DFT‐D implementations reproduce experimental results with a similar accuracy as more sophisticated approaches based on perturbation theory (Rohlfing and Bredow, Phys. Rev. Lett. 2008, 101, 266106). © 2012 Wiley Periodicals, Inc.
Determination of Genistein by Flow‐injection Chemiluminescence Method Based on Ferricyanide Oxidation Sensitized by Rhodamine 6G
Authors: Wang Huili , Han Suqin 
Published: June 2012

AbstractA novel flow injection chemiluminescence (FI‐CL) method for the determination of genistein was described. The method was based on the reaction between genistein and potassium ferricyanide in alkaline solution to give weak CL signal, which was dramatically enhanced by rhodamine 6G (Rh G). The CL emission allowed quantitation of genistein concentration in the range 1.0 × 10−7–4.0 × 10−5 mol/L with a detection limit (3σ) of 4.2 × 10−8 mol/L. The relative standard deviation for 11 parallel measurements of 5.0 × 10−7 mol/L, 4.0 × 10−6 mol/L and 1.0 × 10−5 mol/L genistein were 2.59%, 2.40% and 1.48%, respectively. The experimental conditions for the CL reaction were optimized and the possible reaction mechanism was discussed. The method was applied to the determination of genistein in biological fluids.
Antiangiogenic Activity and Bioassay‐guided Isolation of Aqueous Extract of Orthosiphon stamineus
Authors: Hussain Khalid , Ismail Zhari , Sadikun Amirin , Shah Amin Malik Abdual Majid , Latif Abida , Hashmi Furqan Khurshid 
Published: June 2012

AbstractOrthosiphon stamineus Benth. (Family: Lamiaceae), a famous traditional medicinal plant in tropical and sub‐tropical region, is being used for treating various ailments including inflammatory conditions. Since anti‐inflammation and antiangiogenesis involve cyclooxygenase‐II pathway, the present study is aimed to carry out antiangiogenic studies and bioassay‐guided isolation on aqueous extract of the plant. After antiangiogenic activity studies on the extract, fractions were prepared by partitioning the extract with hexane, chloroform and ethyl acetate, which were then evaluated for antiangiogenic activity. The most active, hexane fraction (HF) upon activity‐guided isolation gave three compounds, 1 (betulinic acid), 2 (oleanolic acid) and 3 (ursolic acid). The total contents of these three compounds were determined in the extract and its fractions using HPLC. The extract and HF exhibited 20% and 80% antiangiogenic activity, respectively, whereas, chloroform and ethyl acetate fractions were inactive. The three isolated compounds exhibited 100% antiangiogenic activity. Median effective concentrations (EC50s) of HF, 1, 2 and 3 were found to be 84, 32, 34 and 38 μg/mL, respectively. The results of this study indicate that hexane fraction and the isolated compounds have promising antiangiogenic activity. Additionally, the isolated compounds may be sued as analytical markers to standardize extracts and formulations prepared from O. stamineus.
Assembly of Three 2D Metal‐Organic Frameworks (MOFs) Derived from Flexible Ligands, 1,4‐bis(3‐pyridyl)‐2,3‐diaza‐1,3‐butadiene (3‐bpd) and/or 1,2‐bis(4‐pyridyl)ethane (dpe)
Authors: Liu Chuan‐Yien , Wang Hsin‐Ta , Chung Wen‐Chun , Cheng Yi‐Ting , Chen Yi‐Ting , Ho Mei‐Lin , Wang Chih‐Chieh , Lee Gene‐Hsiang , Sheu Hwo‐Shuenn 
Published: June 2012

AbstractThree coordination polymers, {[Cd(3‐bpd)2(NCS)2]×C2H5OH}n (1), {[Cd(3‐bpd)(dpe)(NO3)2]×(3‐bpd)}2 (2), {[Cd(dpe)2(NCS)2]×3‐bpd×2H2O}n (3) (3‐bpd = 1,4‐bis(3‐pyridyl)‐2,3‐diaza‐1,3‐butadiene; dpe = 1,2‐bis(4‐pyridyl)ethane), were prepared and structurally characterized by a single‐crystal X‐ray diffraction method. In compound 1, each Cd(II) ion is six‐coordinate bonded to six nitrogen atoms from four 3‐bpd and two NCS− ligands. The 3‐bpd acts as a bridging ligand connecting the Cd(II) ion to generate a 2D layered metal‐organic framework (MOF) by using a rhomboidal‐grid as the basic building units with the 44 topology. In compound 2, the Cd(II) ion is also six‐coordinate bonded to four nitrogen atoms of two 3‐bpd, two dpe and two oxygen atoms of two NO3− ligands. The 3‐bpd and dpe ligands both adopt bis‐monodentate coordination mode connecting the Cd(II) ions to generate a 2D layered MOF by using a rectangle‐grid as the basic building units with the 44 topology. In compound 3, two crystallographically independent Cd(II) ions are both coordinated by four nitrogen atoms of dpe ligands in the basal plane and two nitrogen atom of NCS− in the axial sites. The dpe acts as a bridging ligand to connect the Cd(II) ions forming a 2D interpenetrating MOFs by using a square‐grid as the basic unit with the 44 topology. All of their 2D layered MOFs in compounds 1‐3 are then arranged in a parallel non‐interpenetrating ABAB—packing manner in 1 and 2, and mutually interpenetrating manner in 3, respectively, to extend their 3D supramolecular architectures with their 1D pores intercalated with solvent (ethanol in 1 or H2O in 3) or free 3‐bpd molecules in 2 and 3, respectively. The photoluminescence measurements of 1‐3 reveal that the emission is tentatively assigned to originate from π‐π* transition for 1 and 2 and probably due to ligand‐center luminescence for compounds 3, respectively.
Sediment‐free anaerobic microbial enrichments with novel dechlorinating activity against highly chlorinated commercial PCBs
Authors: Dudková Vlasta , Demnerová Kateřina , Bedard Donna L. 
Published: June 2012

AbstractBACKGROUND: Reductive dehalogenation by anaerobic bacteria is a promising method of detoxifying polychlorinated biphenyls (PCBs) in aquatic sediments. PCB‐contaminated sediment from Strážský Sewer river (Slovakia) was used as an inoculum to develop stable sediment‐free enrichments with dechlorination activity directed against the commercial PCB mixture Aroclor 1260.RESULTS: Characterization of the PCBs at the site revealed that 45 mol% of the PCBs were dichlorobiphenyls and 62% of the chlorines were in the ortho‐position. Both findings are characteristic of extensive dechlorination in situ. Sediment‐free enrichments with stable dechlorinating activity against Aroclor 1260 were developed by a series of transfers. These enrichments targeted hexa‐ through nonachlorobiphenyls and dechlorinated them to tri‐ through hexachlorobiphenyls by removal of flanked meta‐ and para‐ chlorines when pyruvate or lactate was added as a carbon source. The known haloprimers: 4,4′‐dibromobiphenyl and 2,6‐dibromobiphenyl did not influence the rate or pattern of dechlorination. The chlorophenyl rings targeted were 2,3,4,5,6‐ (23456‐), 2346‐, 2345‐, 234‐ and 245‐.CONCLUSION: The PCB dechlorination carried out by these enrichments is novel and does not correspond to any of the previously identified microbial PCB dechlorination processes or their combination. Natural attenuation processes may be under way at the Strážský Sewer river site. Copyright © 2012 Society of Chemical Industry
Effect of heating oils and fats in containers of different materials on their trans fatty acid content
Authors: Kala AL Amrutha , Joshi Vishal , Gurudutt KN 
Published: June 2012

AbstractBACKGROUND: The nature of the container material and temperature employed for deep‐frying can have an influence on the development of trans fatty acids (TFAs) in the fat used. The present study was undertaken to determine the effect of heating vegetable oils and partially hydrogenated vegetable fats with different initial TFA content in stainless steel, Hindalium (an aluminium alloy), cast iron and glass containers. Ground nut oil (oil 1), refined, bleached and deodorised (RBD) palmolein (oil 2) and two partially hydrogenated vegetable oils with low (fat 1) and high (fat 2) TFA content were uniformly heated at 175–185 °C over a period of 12 h.RESULTS: An increase in TFA content to 20 g kg−1 was observed in oil 2 in the cast iron container, while a decrease in TFA content of 20–30 g kg−1 was observed in fat 2 in all containers. The heating process of fats and oils also led to an increase in Butyro refractometer reading and colour values.CONCLUSION: This study showed that the TFA 18:1t content of oil 1, oil 2 and fat 1 increased with repeated or prolonged heating. The cast iron container showed the highest increase in TFA 18:1t for RBD palmolein (oil 2). The amount of linoleic acid trans isomers formed in the heating process was negligible. Fat 2 with high initial TFA content showed a decrease in TFA 18:1 and 18:2 on heating in all containers. Oils heated in glass and stainless steel containers showed less TFA 18:1t formation. Copyright © 2012 Society of Chemical Industry
Production of isomaltooligosaccharides from banana flour
Authors: Chockchaisawasdee Suwimol , Poosaran Naiyatat 
Published: June 2012

AbstractBACKGROUND: Banana is one of the important crops native to tropical Southeast Asia. Since overproduction frequently leads to excessive waste of produce, alternative uses are continuously sought in order to utilise fruits at all stages of maturity. The aim of this study was to investigate the production of isomaltooligosaccharides (IMOs) from banana flour.RESULTS: Banana slurries liquefied by Termamyl SC and saccharified by either Fungamyl 800 L or barley β‐amylase were used for IMO synthesis by Transglucosidase L. After 12 h of transglucosylation, maximum IMO yields of 76.67 ± 2.71 and 70.74 ± 4.09 g L−1respectively were achieved. Although the yields were comparable, the IMO profiles obtained through the use of the two saccharification enzymes were different. Glucose and maltose were removed by 10 g L−1bakers' yeast fermentation for 12 h. Regarding total sugars, the final IMO mixture was composed of 53% isomaltotriose, 21% isomaltotetraose and 26% maltooligoheptaose and larger oligomers.CONCLUSION: Banana flour could be used as a potential raw material for IMO synthesis. Copyright © 2012 Society of Chemical Industry
The polymorphisms and haplotypes of WWOX gene are associated with the risk of lung cancer in southern and eastern chinese populations
Authors: Huang Dongsheng , Qiu Fuman , Yang Lei , Li Yinyan , Cheng Mei , Wang Hui , Ma Guanpei , Wang Yunnan , Hu Min , Ji Weidong , Zhou Yifeng , Lu Jiachun 
Published: June 2012

AbstractThe WW domain‐containing oxidoreductase (WWOX) gene is an identified tumor suppressor gene, of which several single nucleotide polymorphisms have been reported to contribute to cancer susceptibility. We hypothesized that genetic variations in WWOX are associated with lung cancer risk. In two independent case–control studies conducted in southern and eastern Chinese, we genotyped five tagSNPs of WWOX gene (rs10220974C > T, rs3764340C > G, rs12918952G > A, rs383362G > T, and rs12828G > A) in 1,559 lung cancer cases and 1,679 controls. Logistic regression analysis showed that two tagSNPs (rs3764340C > G; rs383362G > T) were significantly associated with lung cancer risk in dominant model (rs3764340C > G, GC/GG vs. CC: adjust OR = 1.35, 95% CI = 1.11–1.65; rs383362G > T, TG + TT vs. GG: adjust OR = 1.33, 95% CI = 1.14–1.55). The haplotype analysis further shown that the haplotype “G‐T” was associated with the highest increased risk of lung cancer (OR = 2.20; 95% CI = 1.43–3.37). After combined these two loci, the number of the risk genotypes was associated with increased cancer risk in a dose–response manner (Ptrend = 3.16 × 10−6). In addition, a gene‐based association analysis by using VEGAS software suggested the WWOX as a susceptible gene for lung cancer (P = 0.009). However, for rs10220974C > T, rs12918952G > A, and rs12828G > A, no significant association was observed for lung cancer risk. Taken together, our data suggested that genetic variants in WWOX may be genetic biomarkers for susceptibility to lung cancer. Copyright © 2012 Wiley Periodicals, Inc.
The Glu298Asp single nucleotide polymorphism in the endothelial nitric oxide synthase gene differentially affects the vascular response to acute consumption of fruit and vegetable puree based drinks
Authors: George Trevor W. , Waroonphan Saran , Niwat Chutamat , Gordon Michael H. , Lovegrove Julie A. 
Published: June 2012

ScopeDiets low in fruits and vegetables (FV) are responsible for 2.7 million deaths from cardiovascular diseases (CVD) and certain cancers annually. Many FV and their juices contain flavonoids, some of which increase endothelial nitric oxide synthase (eNOS) activity. A single nucleotide polymorphism in the eNOS gene, where thymine (T) replaces guanine (G) at position 894 predicting substitution of glutamate for aspartate at codon 298 (Glu298Asp), has been associated with increased CVD risk due to effects on nitric oxide synthesis and subsequently vascular reactivity. Individuals can be homozygous for guanine (GG), thymine (TT) or heterozygous (GT).Methods and resultsWe investigated the effects of acute ingestion of a FV‐puree‐based‐drink (FVPD) on vasodilation and antioxidant status in subjects retrospectively genotyped for this polymorphism. Healthy volunteers (n = 24; 11 GG, 11 GT, 2 TT) aged 30–70 were recruited to a randomized, controlled, crossover, acute study. We showed that acute consumption of 400 mL FVPD differentially affected individuals depending on their genotype. There was a significant genotype interaction for endothelium‐dependent vasodilation measured by laser Doppler imaging with iontophoresis (P < 0.05) and ex vivo low‐density lipoproteins (LDL) oxidation (P = 0.002). GG subjects had increased endothelium‐dependent vasodilation 180 min (P = 0.028) and reduced ex vivo LDL oxidation (P = 0.013) after 60 min after FVPD compared with control, no differences were observed in GT subjects.ConclusioneNOS Glu298Asp genotype differentially affects vasodilation and ex vivo LDL oxidation after consumption of FV in the form of a puree‐based drink.
Measurement of glycine in gray and white matter in the human brain in vivo by 1H MRS at 7.0 T
Authors: Banerjee Abhishek , Ganji Sandeep , Hulsey Keith , Dimitrov Ivan , Maher Elizabeth , Ghose Subroto , Tamminga Carol , Choi Changho 
Published: June 2012

AbstractThe concentration of glycine (Gly) was measured in gray matter (GM) and white matter (WM) in the human brain using single‐voxel localized 1H MRS at 7 T. A point‐resolved spectroscopy sequence with echo time = 150 ms was used for measuring Gly levels in various regions of the frontal and occipital lobes in 11 healthy volunteers and one subject with a glioblastoma. The point‐resolved spectroscopy spectra were analyzed with LCModel using basis functions generated from density matrix simulations that included the effects of volume localized radio‐frequency and gradient pulses. The fraction of GM and white matter within the voxels was obtained from T1‐weighted image segmentation. The metabolite concentrations within the voxels, estimated with respect to the GM + WM water concentrations, were fitted to a linear function of fractional GM content. The Gly concentrations in pure GM and white matter were estimated to be 1.1 and 0.1 mM, with 95% confidence intervals 1.0–1.2 and 0.0–0.2, respectively. Magn Reson Med, 2012. © 2012 Wiley Periodicals, Inc.
Brain metastases during follow‐up of children and adolescents with extracranial malignant germ cell tumors: Risk adapted management decision tree analysis based on data of the MAHO/MAKEI‐registry
Authors: Göbel Ulrich , von Kries Rüdiger , Teske Carmen , Schneider Dominik T. , Beyerlein Andreas , Bernbeck Benedikt , Calaminus Gabriele 
Published: June 2012

AbstractBackgroundThe overall risk for brain metastases among children and adolescents with extracranial malignant germ cell tumors (mGCT) is low but may vary between subgroups. Early identification of subgroups with an increased risk for brain metastasis is therefore important.ProcedureWe analyzed 900/2,160 patients from the German MAHO/MAKEI registry on children and adolescents with malignant extracranial GCT (pure teratomas (grade 0–3) were not included). For follow‐up evaluation, patients with brain metastases at diagnosis and those with a follow‐up shorter than 32 months after diagnosis (longest interval to brain metastases in our cohort) were excluded. Patients were censored at detection of brain metastases or death due to other causes. A decision tree analysis considering age, gender, site of primary tumor, and presence of other metastases at diagnosis as risk factors for brain metastases was performed.ResultsAmong 838 eligible patients, 9 acquired brain metastases during follow‐up, accounting for death in 5. There were no brain metastases in absence of extracranial metastases at diagnosis. If extracranial metastases were detected in absence of mediastinal mGCT the risk for brain metastases was 1.2% (95% CI: 0.2–3.5.%). In contrast, risk was increased to 37.5 (95% CI 15.2–64.6%) in patients with mediastinal GCTs and extracranial metastases.ConclusionA high‐risk subgroup is detected with a decision tree analysis approach. These patients may benefit from an intensified chemotherapy. Close surveillance for CNS‐metastases is warranted in this high‐risk group while less close monitoring in low‐risk patients is justified. Pediatr Blood Cancer 2013;60:217–223. © 2012 Wiley Periodicals, Inc.
Concentration Kinetics of Secoisolariciresinol Diglucoside and its Biosynthetic Precursor Coniferin in Developing Flaxseed
Authors: Fang Jingjing , Ramsay Aina , Paetz Christian , Tatsis Evangelos C. , Renouard Sullivan , Hano Christophe , Grand Eric , Fliniaux Ophélie , Roscher Albrecht , Mesnard Francois , Schneider Bernd 
Published: June 2012

ABSTRACTIntroductionIn the plant kingdom, flaxseed (Linum usitatissimum L.) is the richest source of secoisolariciresinol diglucoside (SDG), which is of great interest because of its potential health benefits for human beings. The information about the kinetics of SDG formation during flaxseed development is rare and incomplete.ObjectiveIn this study, a reversed‐phase high‐performance liquid chromatography–diode array detection (HPLC‐DAD) method was developed to quantify SDG and coniferin, a key biosynthetic precursor of SDG in flaxseed.MethodologySeeds from different developmental stages, which were scaled by days after flowering (DAF), were harvested. After alkaline hydrolysis, the validated HPLC method was applied to determine SDG and coniferin concentrations of flaxseed from different developing stages.ResultsConiferin was found in the entire capsule as soon as flowering started and became undetectable 20 DAF. SDG was detected 6 DAF, and the concentration increased until maturity. On the other hand, the SDG amount in a single flaxseed approached the maximum around 25 DAF, before desiccation started. Concentration increase between 25 DAF and 35 DAF can be attributed to corresponding seed weight decrease.ConclusionThe biosynthesis of coniferin is not synchronous with that of SDG. Hence, the concentrations of SDG and coniferin change during flaxseed development. Copyright © 2012 John Wiley & Sons, Ltd.
Influences of compatibilization and compounding process on electrical conduction and thermal stabilities of carbon black‐filled immiscible polypropylene/polystyrene blends
Authors: Xu Chunfeng , Tan Yeqiang , Song Yihu , Zheng Qiang 
Published: June 2012

AbstractThe influences of styrene–butadiene–styrene (SBS) copolymer compatibilizer and compounding process on the electrical conduction and thermal stabilities of carbon black (CB)‐filled immiscible polypropylene (PP)/polystyrene (PS) (1/1) blends were investigated. The immiscible CB/PP/PS composite with CB homogeneously located in the PS phase exhibited the highest resistivity and the fastest variation amplitudes of electrical resistivity (ρ) and rheological parameters upon annealing. An optimal content of 5 vol% SBS could significantly lower ρ of the composites by partially trapping CB particles in the PP/PS interfacial region and by reducing the phase size. The compatibilizer markedly slowed down the variation amplitudes of ρ and rheological parameters and the phase coalescence of the composites submitted to thermal annealing. The (SBS/CB)/PP/PS composite with CB located at the PP/PS interface and in the PP phase prepared by blending a (SBS/CB) masterbatch with PP and PS exhibited lower ρ and better thermal stability in comparison with the CB/SBS/PP/PS composite with CB mainly within the PS phase and partially at the PP/PS interface prepared by direct blending. Spreading and wetting coefficients were used to explain the CB distribution and the phase morphology of the composites. © 2012 Society of Chemical Industry
In situ access to white light‐emitting fluorescent polymer nanocomposites via plasma‐ignited frontal polymerization
Authors: Zhou Jin , Tang Wen‐Qi , Wang Cai‐Feng , Chen Li , Chen Qiaoling , Chen Su 
Published: June 2012

AbstractWe describe a facile fabrication of white light‐emitting cadmium sulfide (CdS)‐poly(HEA‐co‐NVK) nanocomposites [2‐hydroxyethyl acrylate (HEA) and N‐vinylcarbazole (NVK)] via plasma‐ignited frontal polymerization (PIFP), a novel and rapid reaction mode of converting monomers into polymers in minutes. Frontal polymerization was initiated by igniting the upper side of the reactant with plasma. Once initiated, no additional energy was required for the polymerization to occur. The chemical functional groups of the as‐prepared nanocomposites were thoroughly investigated using Fourier transform infrared spectra. The dependence of the front velocity and front temperature on the initiator concentration and weight ratios of HEA/NVK was also investigated in detail. Perhaps more interestingly, the white light‐emitting materials synthesized by ingeniously incorporating the compensating colors of yellow emitting from 3‐(trimethoxysilyl)‐1‐propanethiol‐capped CdS nanocrystals and blue emitting from carbazole‐containing polymer were conveniently applied onto a commercial UV light‐emitting diode (LED) to generate white LEDs. The subtle change in the weight ratios of CdS/NVK can significantly impact the color hue. The white light becomes gradually colder with the increase of NVK, but becomes gradually warmer with the increase concentration of CdS nanocrystals. In a broad perspective, these white light‐emitting materials designed by PIFP approach will open a new pathway to develop “QD‐polymer nanocomposite down‐conversion LED” in a fast and efficient way. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012