bluuebunny/crossref_metadata_2025 huggingface dataset:
Influence of Iron on the Structural Evolution of LiNi0.4Fe0.2Mn1.4O4 during Electrochemical Cycling Investigated by in situ Powder Diffraction and Spectroscopic Methods
Authors: Yavuz Murat , Kiziltas‐Yavuz Nilüfer , Bhaskar Aiswarya , Scheuermann Marco , Indris Sylvio , Fauth Francois , Knapp Michael , Ehrenberg Helmut
Published: November 2014

The cathode materials LiNi0.5Mn1.5O4 and LiNi0.4Fe0.2Mn1.4O4 were synthesized using a citric acid‐assisted sol‐gel method with a final calcination temperature of 1000 °C. An impurity phase exists in LiNi0.5Mn1.5O4 powders, which can be eliminated by substituting some of the Ni2+ and Mn4+ ions with Fe3+. The substitution of Fe into the spinel structure was confirmed by NMR and Mössbauer spectroscopy. The initial capacity of LiNi0.4Fe0.2Mn1.4O4 powder synthesized at 1000 °C (LNFMO) is slightly higher than that of LiNi0.5Mn1.5O4 powder synthesized at 1000 °C (LNMO). Additionally, its capacity retention of 92 % at room temperature after 300 cycles at C/2 charging‐discharging rate between 3.5–5.0 V is higher than that of the Fe‐free sample (79.5 %) under same conditions which could arise from the difference in their cycling mechanisms. In order to understand the structural evolution of these materials during electrochemical cycling, in situ studies under real operating conditions were performed. Measurements of initial powders in capillaries and in situ experiments during the first galvanostatic cycle were carried out by high resolution powder diffraction using synchrotron radiation.
Rotational Rigid Body Symmetry Modes: A Tool for the Investigation of Phase Transitions
Authors: Etter Martin , Müller Melanie , Dinnebier Robert E.
Published: November 2014

Phase transitions recorded using in‐situ powder diffraction are typically analysed by Rietveld refinements applying relative atomic coordinates in a least‐squares iteration process. Although this choice of relative atomic coordinates gives an intuitive coordinate system, it can be improved by changing to another basis of the atomic configuration space, as the motion of whole atomic groups or polyhedra can be normally described with a smaller set of parameters. Using rotational rigid body symmetry modes as another basis, it is possible to directly describe and refine the rotation of groups of atoms (denoted as constrainable atomic groups). In addition, a reduction of the total number of relevant parameters can occur. In order to explore the capabilities of this new approach, phase transitions in different compounds, namely sodium niobate (NaNbO3), ferrocene (Fe(C5H5)2), and schafarzikite (FeSb2O4) are reinvestigated.
Synthesis, Crystal Structure, and Vibrational Spectra of Five Novel Peroxidocerates(IV) and the Occurrence of a New Complex Unit in K8[Ce2(O2)3(NTA)2]2·20H2O
Authors: Pook Niels‐Patrick , Adam Arnold
Published: November 2014

The novel peroxidocerates(IV) [Co(NH3)6]4[Ce(O2)(CO3)3]2(CO3)2·12H2O (I), A4[Ce(O2)(EDTA)]2·14H2O (A = K, Rb) (II, III), K[Co(NH3)6][Ce(O2)(EDTA)]2·7H2O (IV), and K8[Ce2(O2)3(NTA)2]2·20H2O (V) were synthesized by reactions of cerium(IV) and hydrogen peroxide in concentrated aqueous alkali carbonate or alkali carboxylate solutions. Their crystal structures were determined by single‐crystal X‐ray diffraction. Compounds I and V crystallize in the triclinic space group P$\bar{1}$ (No. 2) and compounds II–IV in monoclinic space groups, whereas the isotypic compounds II and III crystallize in the space group P21/c (No. 14) and compound IV in the space group P21/m (No. 11). All compounds contain the common centrosymmetric [Ce(O2)2Ce]4+ unit. This unit consists of doubly bidentate peroxido groups, which are face‐sharing two cerium atoms. In structure V a new coordination mode of connecting two centrosymmetric [Ce(O2)2Ce]4+ units by a third adjacent peroxide group was observed for the first time. All mentioned complexes have a tenfold coordination sphere of cerium in common. Furthermore, the crystal structure of compound I exhibits a weakly bonded (or so‐called free) carbonate group. The FT‐IR and FT‐Raman spectra of the title compounds II–V were recorded and discussed.
Quantified abstract configurations of distributed systems
Authors: Albert Elvira , Correas Jesús , Puebla Germán , Román-Díez Guillermo
Published: November 2014

When reasoning about distributed systems, it is essential to have information about the different kinds of nodes that compose the system, how many instances of each kind exist, and how nodes communicate with other nodes. In this paper we present a static-analysis-based approach which is able to provide information about the questions above. In order to cope with an unbounded number of nodes and an unbounded number of calls among them, the analysis performs an
abstraction
of the system producing a graph whose nodes may represent (infinitely) many concrete nodes and arcs represent any number of (infinitely) many calls among nodes. The crux of our approach is that the abstraction is enriched with upper bounds inferred by
resource analysis
that limit the number of concrete instances that the nodes and arcs represent and their resource consumption. The information available in our
quantified abstract configurations
allows us to define performance indicators which measure the quality of the system. In particular, we present several indicators that assess the level of distribution in the system, the amount of communication among distributed nodes that it requires, and how balanced the load of the distributed nodes that compose the system is. Our performance indicators are given as functions on the input data sizes, and they can be used to automate the comparison of different distributed settings and guide towards finding the optimal configuration.
Temporary balloon occlusion of the internal iliac arteries to prevent massive hemorrhage during cesarean delivery among patients with placenta previa
Authors: Broekman Evelien A. , Versteeg Henneke , Vos Louwerens D. , Dijksterhuis Marja G. , Papatsonis Dimitri N.
Published: November 2014

Objective

To evaluate the effectiveness of temporary balloon occlusion of the internal iliac artery before uterine incision to prevent massive obstetric hemorrhage during cesarean delivery among patients with anterior placenta previa.

Methods

In a retrospective cohort study conducted at Amphia Hospital Breda (Breda, Netherlands), data were analyzed from women with anterior placenta previa who delivered by cesarean between January 1, 2001, and September 30, 2012. Cases with and without balloon occlusion of the internal iliac artery were included. The primary outcomes were the amount of blood loss during cesarean delivery, drop of hemoglobin level, and blood loss of more than 1000 mL.

Results

Of 68 eligible women, 42 (62%) had temporary balloon occlusion and 26 (38%) had no balloon occlusion. Median blood loss was 800 mL (interquartile range [IQR] 488–1113) in the balloon group and 1000 mL (IQR 694–1307) in the no balloon group (P= 0.06). Blood loss of 1000 mL or more was recorded in 16 (38%) women in the balloon group and 18 (69%) in the no balloon group (P= 0.01).

Conclusion

Temporary balloon occlusion of the internal iliac artery before uterine incision during cesarean delivery could potentially reduce blood loss among patients with anterior placenta previa. Large, randomized controlled trials are needed to confirm the results.
Discussion of ‘The Triassic U–Pb age for the aquatic long-necked protorosaur of Guizhou, China’
Authors: Wang Y. B. , Yang D. T. , Liu D. Y. , Han J. , Wang L. T. , Yao J. X.
Published: November 2014

We thank Liu Jun for his comment on our recent paper (Wang et al. 2014) and are grateful for his calling our attention to this apparent contradiction, and we welcome the opportunity to reply. Based on the sensitive high-resolution ion microscope (SHRIMP) U–Pb zircon age for a volcanic tuff bed within the upper part of the Guanling Formation, we suggested in our study that the age of the fossil horizon of the Panxian fauna is 244 ± 1.3 Ma, which is 14 Ma earlier than the previously estimated age that Li, Rieppel & LaBarbera (2004) published in Science. However, Liu Jun argued that this conclusion is confused, that there is no 14 Ma difference and that there is agreement between the biostratigraphic data and the new radiometric age.
Emerging roles for folate and related B-vitamins in brain health across the lifecycle
Authors: McGarel C. , Pentieva K. , Strain J. J. , McNulty H.
Published: November 2014

Nutrition plays a fundamental role in supporting the structural and functional development of the human brain from conception, throughout early infancy and extending into later life. A growing body of evidence suggests that folate and the metabolically related B-vitamins are essential for brain health across all age groups, owing to their specific roles in C1 metabolism and particularly in the production of S-adenosylmethionine, a universal methyl donor essential for the production of neurotransmitters. Emerging, though not entirely consistent, evidence suggests that maternal folate status throughout pregnancy may influence neurodevelopment and behaviour of the offspring. Furthermore optimal B-vitamin status is associated with better cognitive health in ageing. Of note, a recent clinical trial provided evidence that supplementation with folic acid and related B-vitamins over a 2-year-period reduced global and regional brain atrophy, as measured by MRI scan in older adults. In terms of potential mechanisms, the effects of these B-vitamins on cognitive health may be independent or may be mediated by nutrient–nutrient and/or relevant gene–nutrient interactions. Furthermore, a new area of research suggests that the in utero environment influences health in later life. Folate, an important cofactor in C1 metabolism, is indirectly involved in DNA methylation, which in turn is considered to be one of the epigenetic mechanisms that may underlie fetal programming and brain development. The present review will explore the evidence that supports a role for folate and the related B-vitamins in brain health across the lifecycle, and potential mechanisms to explain such effects.
‘I'd rather wear out than rust out’: autobiologies of ageing equestriennes
Authors: DAVIS DONA L. , MAURSTAD ANITA , DEAN SARAH
Published: November 2014

Horse–human relationships expressed as a kind of co-embodied engagement or mutual physicality between horse and rider receive note in emerging literatures on equine sports and multi-species ethnography. Less attention focuses on the impacts of equestrienne activities on ageing female bodies. This study is based on analysis of narrative data collected from open-ended qualitative interviews with 36 women, aged 40–70, who participate in a variety of equestrian activities and sports in the North American Midwest and Arctic Norway. Although ageing informants associate animal partnerships with the maintenance of health, and although informants' narratives show some accord with master narratives of ageing athletes identified by sports sociologists, the natures of horse–human relationships invite more explicit, horse- specific contexts of analysis. The phrase ‘autobiologies of ageing’ denotes how women's narratives of equestrienne ageing privilege and centre a subjective sense of physical identity or embodied self where the rider's experience of her body becomes entangled with and impartible from that of the horse or horses she rides.
Global Leadership and International Regime: Empirical Testing of Cooperation without Hegemony Paradigm on the Basis of 120 Multilateral Conventions Data Deposited to the United Nations System
Authors: QUYNH LE LIEN THI , MIKAMI YOSHIKI , INOGUCHI TAKASHI
Published: November 2014

This study is an attempt to construct a quantitative link for international regimes with global leadership. The country's willingness to lead in solving global issues as the first mover in the formation of an international regime is measured and characterized by analyzing their ratification behavior in multilateral conventions deposited to the United Nations which shape ‘the rules of the game’ of the global community. For this purpose, a set of quantitative indicators, the Index of Global Leadership Willingness and the Global Support Index, was defined and calculated for each country based on its actual ratification year data for 120 multilateral conventions covering global issues such as peace and security, environment, commerce, communication, intellectual property protection, human rights, and labor. By proposing a framework of global leadership analysis, the study seeks to provide an empirical testing of the transformation of global governance towards cooperation without hegemony paradigm. The paper analyses changes in the leadership willingness indices of selected country groups, such as the G3, G7/8, and G20, over the century and finds that the will to drive the international agenda of these groups of leaders is in decline. Moreover, our study provides evidence to argue that our current world is actually without consistent global leadership across domains of the world affairs. Although several countries still show visible leadership in specific policy domains, such as environment and intellectual property, neither the G7/8 nor the G20 was playing a comparable role to those performed by the G3 a hundred years ago.
Internet and Democratic Citizenship among the Global Mass Publics: Does Internet Use Increase Political Support for Democracy?
Authors: CHO YOUNGHO
Published: November 2014

This study analyzed public opinion data for the 45 societies from the latest World Values Survey and found that Internet use promotes democratic support in democratic countries but not in authoritarian countries. In advanced democracies, democratic ideas and thoughts are freely produced and disseminated in cyberspace, and Internet users tend to absorb them. On the other hand, this online content is highly controlled by authoritarian governments in non-democratic settings, and Internet users are likely to be exposed to pro-government messages and entertainment, thereby nullifying the democratic utility of Internet use. These different social learning processes result in a global reinforcement effect of Internet use on democratic support. The results confirm that the Internet is a neutral technology and its effect depends on the political environment where it is used.
Efficacy of corticosteroids for cancer-related fatigue: A pilot randomized placebo-controlled trial of advanced cancer patients
Authors: Eguchi Kenji , Honda Michitaka , Kataoka Tatusji , Mukouyama Taketo , Tsuneto Satoru , Sakamoto Junichi , Oba Koji , Saji Shigetoyo
Published: November 2014

Objective:

Cancer-related fatigue (CRF) is a common and one of the most important issues in palliative medicine, and it has been demonstrated to have a significant impact on patient quality of life (QoL). The present pilot randomized controlled study evaluated the efficacy and toxicity of methylprednisolone (MP) for CRF in advanced cancer patients.

Method:

Our study was planned as a randomized, double-blind, multicenter, placebo-controlled trial. Patients were randomly assigned to an MP group, who received 32 mg/day of MP orally for 7 days, and a placebo group. The primary endpoint was an improvement in visual analog scale (VAS) score for fatigue from baseline to day 7. The secondary endpoints were improvements in appetite loss and QoL as well as evaluating the safety of corticosteroids as palliative therapy.

Results:

It was not possible to complete patient registration. In total, 35 patients were randomly assigned to an MP group (n = 18) and a placebo group (n = 17). The mean changes in VAS score for fatigue were –9.06 in the placebo group and –1.56 in the MP group, and for appetite loss –6.44 in the placebo group and –8.06 in the MP group. In addition, there was no evidence that methylprednisolone improved appetite loss or QoL compared to placebo. The incidence of adverse effects was not greater in the MP group.

Significant of Result:

We conclude that our sample size was too small to prove the efficacy of methylprednisolone in improving fatigue. Our results were reported as a pilot study performed to support a subsequent larger trial.
From Legibility to Eligibility: Politics, Subsidy and Productivity in Rural Asia
Authors: Walker Andrew
Published: November 2014

Throughout Asia, the relationship between the state and the rural sector has shifted from taxation to subsidy. The political tussles over subsistence between resistant peasants and taxing states, eloquently described by James Scott, have been replaced by a more affluent political dynamic focussed on subsidy and productivity. This article explores this transformation by means of a comparative study of Thailand and South Korea. Like many other countries, Thailand and South Korea have followed the path from taxation to subsidy but Thailand has never successfully addressed its legacy of low agricultural productivity. Contemporary South Korean agriculture, by contrast, is a result of a century-long investment in productivity improvement, in both its taxation and subsidy phases. The interaction between government policy and agricultural productivity has important political implications. Whereas South Korea has made a successful democratic transition and achieved a broad consensus on support for the agricultural sector, Thailand has failed to effectively manage the contemporary dilemmas of exchange between rural people and the state.
Drp1 inhibition attenuates neurotoxicity and dopamine release deficits in vivo
Authors: Rappold Phillip M. , Cui Mei , Grima Jonathan C. , Fan Rebecca Z. , de Mesy-Bentley Karen L. , Chen Linan , Zhuang Xiaoxi , Bowers William J. , Tieu Kim
Published: November 2014

Mitochondrial dysfunction has been reported in both familial and sporadic Parkinson’s disease (PD). However, effective therapy targeting this pathway is currently inadequate. Recent studies suggest that manipulating the processes of mitochondrial fission and fusion has considerable potential for treating human diseases. To determine the therapeutic impact of targeting these pathways on PD, we used two complementary mouse models of mitochondrial impairments as seen in PD. We show here that blocking mitochondrial fission is neuroprotective in the PTEN-induced putative kinase-1 deletion (PINK1−/−) and 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine mouse models. Specifically, we show that inhibition of the mitochondrial fission GTPase dynamin-related protein-1 (Drp1) using gene-based and small-molecule approaches attenuates neurotoxicity and restores pre-existing striatal dopamine release deficits in these animal models. These results suggest Drp1 inhibition as a potential treatment for PD.
Unravelling the multilayer growth of the fullerene C60 in real time
Authors: Bommel S. , Kleppmann N. , Weber C. , Spranger H. , Schäfer P. , Novak J. , Roth S.V. , Schreiber F. , Klapp S.H.L. , Kowarik S.
Published: November 2014

Molecular semiconductors are increasingly used in devices, but understanding of elementary nanoscopic processes in molecular film growth is in its infancy. Here we use real-time in situ specular and diffuse X-ray scattering in combination with kinetic Monte Carlo simulations to study C60 nucleation and multilayer growth. We determine a self-consistent set of energy parameters describing both intra- and interlayer diffusion processes in C60 growth. This approach yields an effective Ehrlich–Schwoebel barrier of EES=110 meV, diffusion barrier of ED=540 meV and binding energy of EB=130 meV. Analysing the particle-resolved dynamics, we find that the lateral diffusion is similar to colloids, but characterized by an atom-like Schwoebel barrier. Our results contribute to a fundamental understanding of molecular growth processes in a system, which forms an important intermediate case between atoms and colloids.
Population Pharmacokinetics of Intravenous Artesunate: A Pooled Analysis of Individual Data From Patients With Severe Malaria
Authors: Zaloumis S G , Tarning J , Krishna S , Price R N , White N J , Davis T M E , McCaw J M , Olliaro P , Maude R J , Kremsner P , Dondorp A , Gomes M , Barnes K , Simpson J A
Published: November 2014

There are ~660,000 deaths from severe malaria each year. Intravenous artesunate (i.v. ARS) is the first‐line treatment in adults and children. To optimize the dosing regimen of i.v. ARS, the largest pooled population pharmacokinetic study to date of the active metabolite dihydroartemisinin (DHA) was performed. The pooled dataset consisted of 71 adults and 195 children with severe malaria, with a mixture of sparse and rich sampling within the first 12 h after drug administration. A one‐compartment model described the population pharmacokinetics of DHA adequately. Body weight had the greatest impact on DHA pharmacokinetics, resulting in lower DHA exposure for smaller children (6–10 kg) than adults. Post hoc estimates of DHA exposure were not significantly associated with parasitological outcomes. Comparable DHA exposure in smaller children and adults after i.v. ARS was achieved under a dose modification for intramuscular ARS proposed in a separate analysis of children.

CPT Pharmacometrics Syst. Pharmacol. (2014) 3, e145; doi:10.1038/psp.2014.43; published online 05 November 2014
Incident light adjustable solar cell by periodic nanolens architecture
Authors: Yun Ju-Hyung , Lee Eunsongyi , Park Hyeong-Ho , Kim Dong-Wook , Anderson Wayne A. , Kim Joondong , Litchinitser Natalia M. , Zeng Jinwei , Yi Junsin , Kumar M. Melvin David , Sun Jingbo
Published: November 2014

Could nanostructures act as lenses to focus incident light for efficient utilization of photovoltaics? Is it possible, in order to avoid serious recombination loss, to realize periodic nanostructures in solar cells without direct etching in a light absorbing semiconductor? Here we propose and demonstrate a promising architecture to shape nanolenses on a planar semiconductor. Optically transparent and electrically conductive nanolenses simultaneously provide the optical benefit of modulating the incident light and the electrical advantage of supporting carrier transportation. A transparent indium-tin-oxide (ITO) nanolens was designed to focus the incident light-spectrum in focal lengths overlapping to a strong electric field region for high carrier collection efficiency. The ITO nanolens effectively broadens near-zero reflection and provides high tolerance to the incident light angles. We present a record high light-conversion efficiency of 16.0% for a periodic nanostructured Si solar cell.
Surface charge, electroosmotic flow and DNA extension in chemically modified thermoplastic nanoslits and nanochannels
Authors: Uba Franklin I. , Pullagurla Swathi R. , Sirasunthorn Nichanun , Wu Jiahao , Park Sunggook , Chantiwas Rattikan , Cho Yoon-Kyoung , Shin Heungjoo , Soper Steven A.
Published: November 2014

We report the surface modification of thermoplastic nanochannels and the evaluation of the surface charge density, zeta potential and electroosmotic flow (EOF).
Plasmon-enhanced fluorescence of PbS quantum dots for remote near-infrared imaging
Authors: Wu Ke , Zhang Junpei , Fan Shanshan , Li Juan , Zhang Chao , Qiao Keke , Qian Lihua , Han Junbo , Tang Jiang , Wang Shuai
Published: November 2014

Gold nanoparticles enhance the fluorescence of PbS quantum dots upon excitation with near infrared laser to implement remote imaging.
Carbon quantum dot–NO photoreleaser nanohybrids for two-photon phototherapy of hypoxic tumors
Authors: Fowley Colin , McHale Anthony P. , McCaughan Bridgeen , Fraix Aurore , Sortino Salvatore , Callan John F.
Published: November 2014

Carbon quantum dots conjugated with a NO photodonor reduce tumor volume in mice bearing human xenograft BXPc-3 pancreatic tumors upon two-photon excitation with NIR light.
An ATP-responsive smart gate fabricated with a graphene oxide–aptamer–nanochannel architecture
Authors: Zhu Xiaoli , Zhang Bin , Ye Zonghuang , Shi Hai , Shen Yalan , Li Genxi
Published: November 2014

A novel stimuli-responsive gate based on a GO–aptamer–nanochannel architecture is developed. The gate is switched OFF in the absence of ATP, and is switched ON when ATP is present.
Wide-range thermochromic luminescence of organoboronium complexes
Authors: Chen Xiaofeng , Zhang Xuepeng , Zhang Guoqing
Published: November 2014

Alkyl-substituted tetra-coordinate organoboronium bisdiketone complexes exhibit dramatic luminescence thermochromism in organic solvents.
Relation between metastable zone width and induction time of butyl paraben in ethanol
Authors: Yang Huaiyu
Published: November 2014

A relation between induction time and metastable zone width has been developed based on Classical Nucleation Theory, by which relation metastable zone width has been extrapolated from the induction time results and compared with experimental values. Influences of several thermodynamic and kinetic parameters on metastable zone width have been estimated.
Thermodynamics and preliminary pharmaceutical characterization of a melatonin–pimelic acid cocrystal prepared by a melt crystallization method
Authors: Yan Yan , Chen Jia-Mei , Lu Tong-Bu
Published: November 2014

The binary phase diagram and formation enthalpy provided in depth understanding and guidance on the melt crystallization of the melatonin–pimelic acid cocrystal.
Self-organisation of size-selected CoxPt1−x clusters on graphite
Authors: Bardotti L. , Tournus F. , Albin C. , Boisron O. , Dupuis V.
Published: November 2014

Submonolayer thin films morphologies obtained by deposition of size-selected CoxPt1−x clusters on graphite have been analyzed for different values of x. We put into evidence that the introduction of platinum atoms in the incident particles drastically changes the interaction between clusters and a local self-organization of size selected magnetic nanoparticles can be achieved.
Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case
Authors: Ramos-Berdullas Nicolás , Pérez-Juste Ignacio , Van Alsenoy Christian , Mandado Marcos
Published: November 2014

The suitability of implicitly dispersion-corrected functionals in studies of adsorption of aromatic molecules on carbon allotropes is investigated.
Nitrogen doped TiO2–CuxO core–shell mesoporous spherical hybrids for high-performance dye-sensitized solar cells
Authors: Guo Enyan , Yin Longwei
Published: November 2014

We report on high-performance dye-sensitized solar cells (DSSCs) based on nitrogen doped anatase TiO2–CuxO core–shell mesoporous hybrids synthesized through a facile and controlled combined sol–gel and hydrothermal process in the presence of hexadecylamine as the structure-directing agent.
Enhanced visible light photocatalytic activity of Cu2O via cationic–anionic passivated codoping
Authors: Jiang Yao , Yuan Hongkunag , Chen Hong
Published: November 2014

To improve the photocatalytic activity of Cu2O for hydrogen production through water splitting, the band edges of Cu2O should be modified to meet the electronic transition of angular momentum selection rules (Δl= ±1) and match with the hydrogen or oxygen production levels.
Strong temperature-dependent crystallization, phase transition, optical and electrical characteristics of p-type CuAlO2thin films
Authors: Liu Suilin , Wu Zhiheng , Zhang Yake , Yao Zhiqiang , Fan Jiajie , Zhang Yiqiang , Hu Junhua , Zhang Peng , Shao Guosheng
Published: November 2014

Phase-pure p-type rhombohedral CuAlO2thin films were successfully prepared by reactive magnetron sputtering with a single-step process (without post-annealing).
Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO2(110) in photooxidation using density functional theory calculations with hybrid functional
Authors: Wang Dong , Wang Haifeng , Hu P.
Published: November 2014

Using density functional theory calculations with HSE 06 functional, we obtained the structures of spin-polarized radicals on rutile TiO2(110), which is crucial to understand the photooxidation at the atomic level, and furthermore the thermodynamic stability of the radicals and their promotion effect on water photooxidation are also investigated.
Spectroscopic and viscometric elucidation of the interaction between a potential chloride channel blocker and calf-thymus DNA: the effect of medium ionic strength on the binding mode
Authors: Ganguly Aniruddha , Ghosh Soumen , Guchhait Nikhil
Published: November 2014

The present study demonstrates a detailed characterization of the binding interaction of a potential chloride channel blocker 9-methyl anthroate (9-MA) with calf-thymus DNA.
Solvent-mediated molar conductivity of protic ionic liquids
Authors: Thawarkar Sachin , Khupse Nageshwar D. , Kumar Anil
Published: November 2014

The molar conductivity, Λm, of protic ionic liquids (PILs) in molecular solvents is measured at 298.15 K.
Photocatalytic H2 evolution on MoS2–TiO2 catalysts synthesized via mechanochemistry
Authors: Zhu Yanyan , Ling Qiang , Liu Yanfang , Wang Hua , Zhu Yongfa
Published: November 2014

MoS2–TiO2 composites were synthesized via mechanochemistry. MoS2 promoted the separation of TiO2 photo-generated charges and further enhanced photocatalytic activity.
Immobilization of l-aspartate oxidase from Sulfolobus tokodaii as a biocatalyst for resolution of aspartate solutions
Authors: D'Arrigo Paola , Allegretti Chiara , Fiorati Andrea , Piubelli Luciano , Rosini Elena , Tessaro Davide , Valentino Mattia , Pollegioni Loredano
Published: November 2014

l-Aspartate oxidase from the thermophilic archaebacterium Sulfolobus tokodaii (StLASPO) catalyzes the stereoselective oxidative deamination of l-aspartate to yield oxaloacetate, ammonia and hydrogen peroxide.
A novel enhanced visible-light-driven photocatalyst via hybridization of nanosized BiOCl and graphitic C3N4
Authors: Lei Liwen , Jin Huihui , Zhang Qi , Xu Jun , Gao Da , Fu Zhengyi
Published: November 2014

Nanosized C3N4/BiOCl composite photocatalysts were synthesized via a facile solvothermal method in the presence of arabic gum. A possible photocatalytic mechanism over C3N4/BiOCl composite photocatalysts is proposed by combining photosensitization and photocatalysis.
La1−xLnxH(O3PCH3)2 (Ln = Tb, Eu; 0 < x ≤ 1): an organic–inorganic hybrid with lanthanide chains and tunable luminescence properties
Authors: Mutelet B. , Boudin S. , Pérez O. , Rueff J. M. , Labbé C. , Jaffrès P. A.
Published: November 2014

La1−xLnxH(O3PCH3)2 (0 < x ≤ 1; Ln = Eu, Tb) is a red, blue to green, cyan to green or white phosphor.
Enhancement of thermoelectric properties by Na doping in Te-free p-type AgSbSe2
Authors: Cai Songting , Liu Zihang , Sun Jianyong , Li Rui , Fei Weidong , Sui Jiehe
Published: November 2014

Na substituting Sb in the AgSbSe2 not only improves the power factor caused by the enhanced carrier concentration, but also decreases the thermal conductivity due to point defects, nanoscale stacking faults and Na-rich precipitate. Consequently, a high ZT value of 0.92 is achieved in the AgSb0.99Na0.01Se2 sample.
Vibronic structure in the far-UV electronic circular dichroism spectra of proteins
Authors: Li Zhuo , Robinson David , Hirst Jonathan D.
Published: November 2014

The Franck–Condon effect is considered and the vibrational structure of the πnbπ* transition of the peptide backbone is incorporated into matrix method calculations of the electronic circular dichroism (CD) spectra of proteins in the far-ultraviolet. We employ the state-averaged CASPT2 method to calculate the ground and πnbπ* excited state geometries and frequencies of N-methylacetamide (NMA), which represents the peptide chromophore. The results of these calculations are used to incorporate vibronic levels of the excited states into the matrix method calculation. The CD spectra of a set of 49 proteins, comprising a range of structural types, are calculated to assess the influence of the vibrational structure. The calculated spectra of α-helical proteins are better resolved using the vibronic parameters and correlation between the experimental and the calculated intensity of less regular β structure proteins improves over most wavelengths in the far-UV. No obvious improvement is observed in the calculated spectra of regular β-sheet proteins. Our high-level ab initio calculations of the vibronic structure of the πnbπ* transition in NMA have provided some further insight into the physical origins of the nature of protein CD spectra in the far-UV.
Spatio-temporal correlations in aqueous systems: computational studies of static and dynamic heterogeneity by 2D-IR spectroscopy
Authors: Ghosh Rikhia , Samanta Tuhin , Banaerjee Saikat , Biswas Rajib , Bagchi Biman
Published: November 2014

Local heterogeneity is ubiquitous in natural aqueous systems. It can be caused locally by external biomolecular subsystems like proteins, DNA, micelles and reverse micelles, nanoscopic materials etc., but can also be intrinsic to the thermodynamic nature of the aqueous solution itself (like binary mixtures or at the gas–liquid interface). The altered dynamics of water in the presence of such diverse surfaces has attracted considerable attention in recent years. As these interfaces are quite narrow, only a few molecular layers thick, they are hard to study by conventional methods. The recent development of two dimensional infra-red (2D-IR) spectroscopy allows us to estimate length and time scales of such dynamics fairly accurately. In this work, we present a series of interesting studies employing two dimensional infra-red spectroscopy (2D-IR) to investigate (i) the heterogeneous dynamics of water inside reverse micelles of varying sizes, (ii) supercritical water near the Widom line that is known to exhibit pronounced density fluctuations and also study (iii) the collective and local polarization fluctuation of water molecules in the presence of several different proteins. The spatio-temporal correlation of confined water molecules inside reverse micelles of varying sizes is well captured through the spectral diffusion of corresponding 2D-IR spectra. In the case of supercritical water also, we observe a strong signature of dynamic heterogeneity from the elongated nature of the 2D-IR spectra. In this case the relaxation is ultrafast. We find remarkable agreement between the different tools employed to study the relaxation of density heterogeneity. For aqueous protein solutions, we find that the calculated dielectric constant of the respective systems unanimously shows a noticeable increment compared to that of neat water. However, the ‘effective’ dielectric constant for successive layers shows significant variation, with the layer adjacent to the protein having a much lower value. Relaxation is also slowest at the surface. We find that the dielectric constant achieves the bulk value at distances more than 3 nm from the surface of the protein.
Disentangling detector data in XFEL studies of temporally resolved solution state chemistry
Authors: van Driel Tim Brandt , Kjær Kasper Skov , Biasin Elisa , Haldrup Kristoffer , Lemke Henrik Till , Nielsen Martin Meedom
Published: November 2014

With the arrival of X-ray Free Electron Lasers (XFELs), 2D area detectors with a large dynamic range for detection of hard X-rays with fast readout rates are required for many types of experiments. Extracting the desired information from these detectors has been challenging due to unpredicted fluctuations in the measured images. For techniques such as time-resolved X-ray Diffuse Scattering (XDS), small differences in signal intensity are the starting point for analysis. Fluctuations in the total detected signal remain in the differences under investigation, obfuscating the signal. To correct such artefacts, Singular Value Decomposition (SVD) can be used to identify and characterize the observed detector fluctuations and assist in assigning some of them to variations in physical parameters such as X-ray energy and X-ray intensity. This paper presents a methodology for robustly identifying, separating and correcting fluctuations on area detectors based on XFEL beam characteristics, to enable the study of temporally resolved solution state chemistry on the femtosecond timescale.
Standing surface acoustic wave (SSAW)-based cell washing
Authors: Li Sixing , Ding Xiaoyun , Mao Zhangming , Chen Yuchao , Nama Nitesh , Guo Feng , Li Peng , Wang Lin , Cameron Craig E. , Huang Tony Jun
Published: November 2014

We report a standing surface acoustic wave (SSAW)-based microfluidic device for cell and bead washing in a continuous flow.
Direct 2D measurement of time-averaged forces and pressure amplitudes in acoustophoretic devices using optical trapping
Authors: Lakämper Stefan , Lamprecht Andreas , Schaap Iwan A. T. , Dual Jurg
Published: November 2014

Forces on single spherical micro particles in an acoustic flow cell were directly measured with an optical laser trap.
Strong vortical flows generated by the collective motion of magnetic particle chains rotating in a fluid cell
Authors: Gao Yang , Beerens Jasper , van Reenen Alexander , Hulsen Martien A. , de Jong Arthur M. , Prins Menno W. J. , den Toonder Jaap M. J.
Published: November 2014

Magnetic microparticles suspended in a microfluidic cell exhibit coherent collective motion when actuated with rotating magnetic fields, creating strong vortical flow and enhancing biochemical assays with magnetic capture particles.
Solvent-free, [Et3NH][HSO4] catalyzed facile synthesis of hydrazone derivatives
Authors: Parveen Mehtab , Azaz Shaista , Malla Ali Mohammed , Ahmad Faheem , Pereira da Silva Pedro Sidonio , Ramos Silva Manuela
Published: November 2014

Eco-friendly and efficient synthesis of hydrazone derivatives.
Small angle X-ray scattering coupled with in situ electromechanical probing of nanoparticle-based resistive strain gauges
Authors: Decorde Nicolas , Sangeetha Neralagatta M. , Viallet Benoit , Viau Guillaume , Grisolia Jérémie , Coati Alessandro , Vlad Alina , Garreau Yves , Ressier Laurence
Published: November 2014

SAXS/GISAXS, electromechanical tests and simulations on electronic conduction are carried out on gold nanoparticle-based strain gauges to unravel the mechanisms of deformation.
Distance-dependent fluorescence of tris(bipyridine)ruthenium(ii) on supported plasmonic gold nanoparticle ensembles
Authors: Kedem Ofer , Wohlleben Wendel , Rubinstein Israel
Published: November 2014

The fluorescence intensity, lifetime, emission frequency and linewidth of [Ru(bpy)3]2+ are investigated as a function of the distance from a plasmonic Au nanoparticle film.
Single-shot laser treatment provides quasi-three-dimensional paper-based substrates for SERS with attomolar sensitivity
Authors: Yu Chen-Chieh , Chou Sin-Yi , Tseng Yi-Chuan , Tseng Shao-Chin , Yen Yu-Ting , Chen Hsuen-Li
Published: November 2014

Quasi-3D SERS paper with attomolar sensitivity is developed simply by single shot laser treatment.
Multivalent helix mimetics for PPI-inhibition
Authors: Barnard Anna , Miles Jennifer A. , Burslem George M. , Barker Amy M. , Wilson Andrew J.
Published: November 2014

A multivalent helix mimetic is developed that inhibits the p53/hDM2 and induces dimerization/aggregation of its target – hDM2.
Fragment based electronic structural analysis of l-phenylalanine using calculated ionization spectroscopy and dual space analysis
Authors: Wang Feng , Ganesan Aravindhan
Published: November 2014

Fragmentation schemes in phenylalanine revealed using ionization spectroscopy and dual space analysis.
Kinetics of furfural destruction in a formic acid medium
Authors: Lamminpää K. , Ahola J. , Tanskanen J.
Published: November 2014

Kinetics of furfural degradation in a formic acid catalyst was studied, and it was found out that the overall order of the reaction changes with the amount of acid catalyst.
Monomer/dimer dependent modulation of reduction of the cationic dye methylene blue in negatively charged nanolayers as revealed by mass spectrometry
Authors: Shelkovsky Vadim S. , Kosevich Marina V. , Boryak Oleg A. , Chagovets Vitaliy V. , Shmigol Irina V. , Pokrovskiy Valerij A.
Published: November 2014

Mass spectrometric approach to differentiation of monomer or dimer form of cationic dye methylene blue adsorption at negatively charged nanolayers is proposed.
One-pot extractive and oxidative desulfurization of liquid fuels with molecular oxygen in ionic liquids
Authors: Wang Jianlong , Guo Qingping , Zhang Changming , Li Kaixi
Published: November 2014

One-pot extractive and oxidative desulfurization of liquid fuel by NHPI with molecular oxygen in ionic liquids.
Two appealing alternatives for MOFs synthesis: solvent-free oven heating vs. microwave heating
Authors: Lanchas Mónica , Arcediano Sandra , Aguayo Andrés T. , Beobide Garikoitz , Castillo Oscar , Cepeda Javier , Vallejo-Sánchez Daniel , Luque Antonio
Published: November 2014

Four types of benchmark MOFs are prepared by using solvent-free reactions under oven heating or minute-scale fast microwave heating, obtaining competitive yields and high adsorption performance when compared to conventional synthesis methods.
Two-step synthesis of boron and nitrogen co-doped graphene as a synergistically enhanced catalyst for the oxygen reduction reaction
Authors: Tai Jiapo , Hu Jiantong , Chen Zhongxin , Lu Hongbin
Published: November 2014

Boron and nitrogen co-doped graphene was synthesized as synergistically enhanced catalyst for oxygen reduction reactionviaa two-step doping strategy.
Highly sensitive detection of sulfadimidine in water and dairy products by means of an evanescent wave optical biosensor
Authors: Liu Lan-hua , Zhou Xiao-hong , Xu Wei-qi , Song Bao-dong , Shi Han-chang
Published: November 2014

An integrated biosensor for sensitive and automatic detection of sulfadimidine in aqueous samples based on an immunoassay and evanescent wave fluorescence excitation.
Structural, electronic and elastic properties of FeBO3(B = Ti, Sn, Si, Zr) ilmenite: a density functional theory study
Authors: Ribeiro R. A. P. , de Lázaro S. R.
Published: November 2014

A DFT study to investigate the effects of B-cation replacement on the ilmenite structure structural, electronic and elastic properties is reported.
A new composite membrane based on Keggin polyoxotungstate/poly(vinylidene fluoride) and its application in photocatalysis
Authors: Yang Hongxun , Shan Bingqian , Zhang Lei
Published: November 2014

A new composite membrane based on Keggin POMs and PVDF not only exhibits good photocatalytic activity and repeatability, but also can be easily handled and recycled.
Applications of conjugated polymer based composites in wastewater purification
Authors: Huang Yongshun , Li Jiaxing , Chen Xiaoping , Wang Xiangke
Published: November 2014

This review describes the application of conjugated polymer (polyaniline, polypyrrole, and polythiophene) based composites in wastewater purification.
Highly versatile p(MAc)–M (M: Cu, Co, Ni) microgel composite catalyst for individual and simultaneous catalytic reduction of nitro compounds and dyes
Authors: Ajmal M. , Siddiq M. , Al-Lohedan H. , Sahiner N.
Published: November 2014

Poly(methacrylic acid) (p(MAc)) microgels were synthesized by inverse suspension polymerization and used as a template for copper, nickel, and cobalt nanoparticle preparation.
Cascade reaction-based rapid and ratiometric detection of H2S/S2− in the presence of bio-thiols with live cell imaging: demasking of ESIPT approach
Authors: Goswami Shyamaprosad , Manna Abhishek , Mondal Monalisa , Sarkar Debasish
Published: November 2014

For the rapid, ratiometric, fluorogenic and “naked eye” detection of H2S/S2−, a pro-excited state intramolecular proton transfer (ESIPT)-based receptor, 2-formyl-benzoic acid 2-benzothiazol-2-yl-phenyl ester (FBBP), has been designed.
A convenient, highly selective and eco-friendly N-Boc protection of pyrimidines under microwave irradiation
Authors: Bessières Maxime , Roy Vincent , Agrofoglio Luigi A.
Published: November 2014

A novel and practical microwave-assisted, highly selective N3-Boc protection of pyrimidine nucleobases in eco-friendly DEM/EtOH solvent, under mild conditions and moderate to high yield is described.
Desorption-controlled separation of natural gas alkanes by zeolite membranes
Authors: Dragomirova R. , Stöhr M. , Hecker C. , Lubenau U. , Paschek D. , Wohlrab S.
Published: November 2014

The performance of porous membranes is tremendously influenced by desorption, as alkane separations by a pressure stable MFI membrane revealed.
Diffusion mechanism of platinum nanoclusters on well-aligned carbon nanotubes
Authors: Feng Cong , Wang Junwei , Cheng Yumin , He Pengfei , Liew K. M.
Published: November 2014

Carbon supported platinum (Pt/C) remains among the preferred catalyst materials for use in proton exchange membrane fuel cells; however, its durability must be improved.
Self-assembled 3D flower-like perovskite PbTiO3 nanostructures and their application in the catalytic oxidation of CO
Authors: Xu Gang , Bai Huiwen , Huang Xiaoqiang , He Wanbo , Li Lingling , Shen Ge , Han Gaorong
Published: November 2014

3D flower-like PbTiO3 nanostructures self-assembled with (101) nanosheets have been realized via a facile hydrothermal route and show excellent ability to enhance the catalytic activity of Pt as supports for the oxidation of CO because of the mesoporous structures and high specific surface area.
Organic–inorganic halide perovskites: an ambipolar class of materials with enhanced photovoltaic performances
Authors: Giorgi Giacomo , Yamashita Koichi
Published: November 2014

The synergistic interaction between experimentalists and theoreticians discloses the potentialities of hybrid organic–inorganic halide perovskites in their application in photovoltaics.
Microwave-assisted solvothermal preparation of nitrogen and sulfur co-doped reduced graphene oxide and graphene quantum dots hybrids for highly efficient oxygen reduction
Authors: Luo Zhimin , Yang Dongliang , Qi Guangqin , Shang Jingzhi , Yang Huanping , Wang Yanlong , Yuwen Lihui , Yu Ting , Huang Wei , Wang Lianhui
Published: November 2014

Microwave-assisted solvothermal preparation of nitrogen and sulfur co-doped reduced graphene oxide/graphene quantum dot hybrids for highly efficient oxygen reduction.
Effects of aromatic spacers on film morphology and device memory performance based on imidazole–π–triphenylamine derivatives
Authors: Zhuang Hao , Zhou Qianhao , Zhang Qijian , Li Hua , Li Najun , Xu Qingfeng , Lu Jianmei
Published: November 2014

Adjusting the morphology and tuning the nanofilm-based device performances by varying the aromatic spacers in D–π–A molecules.
Switching of the triplet excited state of the C60-dimethylaminostyryl BODIPY dyads/triads
Authors: Huang Ling , Zhao Jianzhang
Published: November 2014

Switching of the triplet excited state of BODIPY-C60 dyads/triads with acid/base was studied with nanosecond time-resolved transient difference absorption spectroscopy.
Carbon nanodot–ORMOSIL fluorescent paint and films
Authors: Mishra Manish Kr , Chakravarty Amrita , Bhowmik Koushik , De Goutam
Published: November 2014

Room temperature synthesis of micelle-protected highly fluorescent carbon nanodots (CNDs) and fabrication of scratch-resistant CND–ORMOSIL films and paint.
New structural alerts for Ames mutagenicity discovered using emerging pattern mining techniques
Authors: Coquin Laurence , Canipa Steven J. , Drewe William C. , Fisk Lilia , Gillet Valerie J. , Patel Mukesh , Plante Jeffrey , Sherhod Richard J. , Vessey Jonathan D.
Published: November 2014

The discovered patterns are used to develop new structural alerts for mutagenicity in the Derek Nexus expert system.