bluuebunny/crossref_metadata_2025 huggingface dataset:
Correction: Corrigendum: Large-scale identification of encystment-related proteins and genes in Pseudourostyla cristata
Authors: Gao Xiuxia , Chen Fenfen , Niu Tao , Qu Ruidan , Chen Jiwu
Published: September 2015

The transformation of a ciliate into cyst is an advance strategy against an adverse situation. However, the molecular mechanism for the encystation of free-living ciliates is poorly understood. A large-scale identification of the encystment-related proteins and genes in ciliate would provide us with deeper insights into the molecular mechanisms for the encystations of ciliate. We identified the encystment-related proteins and genes in Pseudourostyla cristata with shotgun LC-MS/MS and scale qRT-PCR, respectively, in this report. A total of 668 proteins were detected in the resting cysts, 102 of these proteins were high credible proteins, whereas 88 high credible proteins of the 724 total proteins were found in the vegetative cells. Compared with the vegetative cell, 6 specific proteins were found in the resting cyst. However, the majority of high credible proteins in the resting cyst and the vegetative cell were co-expressed. We compared 47 genes of the co-expressed proteins with known functions in both the cyst and the vegetative cell using scale qRT-PCR. Twenty-seven of 47 genes were differentially expressed in the cyst compared with the vegetative cell. In our identifications, many uncharacterized proteins were also found. These results will help reveal the molecular mechanism for the formation of cyst in ciliates.
Concentration variance decay during magma mixing: a volcanic chronometer
Authors: Perugini Diego , De Campos Cristina P. , Petrelli Maurizio , Dingwell Donald B.
Published: September 2015

The mixing of magmas is a common phenomenon in explosive eruptions. Concentration variance is a useful metric of this process and its decay (CVD) with time is an inevitable consequence during the progress of magma mixing. In order to calibrate this petrological/volcanological clock we have performed a time-series of high temperature experiments of magma mixing. The results of these experiments demonstrate that compositional variance decays exponentially with time. With this calibration the CVD rate (CVD-R) becomes a new geochronometer for the time lapse from initiation of mixing to eruption. The resultant novel technique is fully independent of the typically unknown advective history of mixing – a notorious uncertainty which plagues the application of many diffusional analyses of magmatic history. Using the calibrated CVD-R technique we have obtained mingling-to-eruption times for three explosive volcanic eruptions from Campi Flegrei (Italy) in the range of tens of minutes. These in turn imply ascent velocities of 5-8 meters per second. We anticipate the routine application of the CVD-R geochronometer to the eruptive products of active volcanoes in future in order to constrain typical “mixing to eruption” time lapses such that monitoring activities can be targeted at relevant timescales and signals during volcanic unrest.
Histone H3 lysine 9 trimethylation is required for suppressing the expression of an embryonically activated retrotransposon in Xenopus laevis
Authors: Herberg Sarah , Simeone Angela , Oikawa Mami , Jullien Jerome , Bradshaw Charles R , Teperek Marta , Gurdon John , Miyamoto Kei
Published: September 2015

Transposable elements in the genome are generally silenced in differentiated somatic cells. However, increasing evidence indicates that some of them are actively transcribed in early embryos and the proper regulation of retrotransposon expression is essential for normal development. Although their developmentally regulated expression has been shown, the mechanisms controlling retrotransposon expression in early embryos are still not well understood. Here, we observe a dynamic expression pattern of retrotransposons with three out of ten examined retrotransposons (1a11, λ-olt 2-1 and xretpos(L)) being transcribed solely during early embryonic development. We also identified a transcript that contains the long terminal repeat (LTR) of λ-olt 2-1 and shows a similar expression pattern to λ-olt 2-1 in early Xenopus embryos. All three retrotransposons are transcribed by RNA polymerase II. Although their expression levels decline during development, the LTRs are marked by histone H3 lysine 4 trimethylation. Furthermore, retrotransposons, especially λ-olt 2-1, are enriched with histone H3 lysine 9 trimethylation (H3K9me3) when their expression is repressed. Overexpression of lysine-specific demethylase 4d removes H3K9me3 marks from Xenopus embryos and inhibits the repression of λ-olt 2-1 after gastrulation. Thus, our study shows that H3K9me3 is important for silencing the developmentally regulated retrotransposon in Xenopus laevis.
Photocurrent enhancements of organic solar cells by altering dewetting of plasmonic Ag nanoparticles
Authors: Fleetham Tyler , Choi Jea-Young , Choi Hyung Woo , Alford Terry , Jeong Doo Seok , Lee Taek Sung , Lee Wook Seong , Lee Kyeong-Seok , Li Jian , Kim Inho
Published: September 2015

Incorporation of metal nanoparticles into active layers of organic solar cells is one of the promising light trapping approaches. The size of metal nanoparticles is one of key factors to strong light trapping and the size of thermally evaporated metal nanoparticles can be tuned by either post heat treatment or surface modification of substrates. We deposited Ag nanoparticles on ITO by varying nominal thicknesses and post annealing was carried out to increase their size in radius. PEDOT:PSS was employed onto the ITO substrates as a buffer layer to alter the dewetting behavior of Ag nanoparticles. The size of Ag nanoparticles on PEDOT:PSS were dramatically increased by more than three times compared to those on the ITO substrates. Organic solar cells were fabricated on the ITO and PEDOT:PSS coated ITO substrates with incorporation of those Ag nanoparticles and their performances were compared. The photocurrents of the cells with the active layers on PEDOT:PSS with an optimal choice of the Ag nanoparticles were greatly enhanced whereas the Ag nanoparticles on the ITO substrates did not lead to the photocurrent enhancements. The origin of the photocurrent enhancements with introducing the Ag nanoparticles on PEDOT:PSS are discussed.
Nanoparticle conjugation enhances the immunomodulatory effects of intranasally delivered CpG in house dust mite-allergic mice
Authors: Ballester Marie , Jeanbart Laura , de Titta Alexandre , Nembrini Chiara , Marsland Benjamin J. , Hubbell Jeffrey A. , Swartz Melody A.
Published: September 2015

An emerging strategy in preventing and treating airway allergy consists of modulating the immune response induced against allergens in the lungs. CpG oligodeoxynucleotides have been investigated in airway allergy studies, but even if promising, efficacy requires further substantiation. We investigated the effect of pulmonary delivery of nanoparticle (NP)-conjugated CpG on lung immunity and found that NP-CpG led to enhanced recruitment of activated dendritic cells and to Th1 immunity compared to free CpG. We then evaluated if pulmonary delivery of NP-CpG could prevent and treat house dust mite-induced allergy by modulating immunity directly in lungs. When CpG was administered as immunomodulatory therapy prior to allergen sensitization, we found that NP-CpG significantly reduced eosinophilia, IgE levels, mucus production and Th2 cytokines, while free CpG had only a moderate effect on these parameters. In a therapeutic setting where CpG was administered after allergen sensitization, we found that although both free CpG and NP-CpG reduced eosinophilia and IgE levels to the same extent, NP conjugation of CpG significantly enhanced reduction of Th2 cytokines in lungs of allergic mice. Taken together, these data highlight benefits of NP conjugation and the relevance of NP-CpG as allergen-free therapy to modulate lung immunity and treat airway allergy.
Fenton reaction-mediated fluorescence quenching of N-acetyl-l-cysteine-protected gold nanoclusters: analytical applications of hydrogen peroxide, glucose, and catalase detection
Authors: Deng Hao-Hua , Wu Gang-Wei , He Dong , Peng Hua-Ping , Liu Ai-Lin , Xia Xing-Hua , Chen Wei
Published: September 2015

In this study, we used Fenton reaction-stimulated fluorescence quenching of N-acetyl-l-cysteine-protected gold nanoclusters as a reporter system for the determination of H2O2, glucose, and catalase.
An electrochemical aptasensor for detection of IFN-γ using graphene and a dual signal amplification strategy based on the exonuclease-mediated surface-initiated enzymatic polymerization
Authors: Liu Chang , Xiang Guiming , Jiang Dongneng , Liu Linlin , Liu Fei , Luo Fukang , Pu Xiaoyun
Published: September 2015

A novel aptasensor based on exonuclease-catalyzed target recycling and surface-initiated enzymatic polymerization for amplification.
Molecularly imprinted polymer-based chemiluminescence imaging assay for the determination of ethopabate residues in chicken muscle
Authors: Li Zhaozhou , Li Zhili , Li Daomin , Gao Hongli , Chen Xiujin , Cao Li , Hou Yuze , Li Songbiao
Published: September 2015

A new molecularly imprinted polymer (MIP)-chemiluminescence (CL) method has been developed for the detection of ethopabate (ETP) residues in chicken muscle.
A novel approach to discriminate Lycium barbarum from the Zhongning area using FT-IR spectroscopy and chemometrics
Authors: Gao Yuan , Yu Xiuzhu , Xu Lirong , Wang Ning , Zhang Rui
Published: September 2015

Figure illustrating the method to classify Zhongning Lycium barbarum fruits from different production areas in China using FT-IR spectroscopy and chemometrics.
Gold-installed biostable nanocomplexes for tumor-targeted siRNA delivery in vivo
Authors: Heo Roun , Yoon Hong Yeol , Ko Hyewon , Shin Jung Min , Jeon Jueun , Chae Yee Soo , Kang Young Mo , Kim Dukjoon , Lee Doo Sung , Park Jae Hyung
Published: September 2015

Biostable nanocomplexes, composed of gold-installed polyethyleneimine/siRNA complexes with a corona of PEGylated hyaluronic acid, have potential as a siRNA carrier for tumor-targeted therapy.
A high stiffness bio-inspired hydrogel from the combination of a poly(amido amine) dendrimer with DOPA
Authors: Wang Yao , Zhao Qiang , Luo Yiyang , Xu Zejun , Zhang He , Yang Sheng , Wei Yen , Jia Xinru
Published: September 2015

A robust bio-inspired hydrogel is constructed from two components containing G4.0 PAMAM and DOPA.
A naphthalimide-based [12]aneN3 compound as an effective and real-time fluorescence tracking non-viral gene vector
Authors: Gao Yong-Guang , Shi You-Di , Zhang Ying , Hu Jing , Lu Zhong-Lin , He Lan
Published: September 2015

A small organic molecule containing naphthalimide and macrocyclic polyamine 12[ane]N3 moieties showed effective and fluorescence tracking gene transfection properties.
Enantioselective sp3 C–H alkylation of γ-butyrolactam by a chiral Ir(i) catalyst for the synthesis of 4-substituted γ-amino acids
Authors: Tahara Yu-ki , Michino Masamichi , Ito Mamoru , Kanyiva Kyalo Stephen , Shibata Takanori
Published: September 2015

Ir-catalyzed sp3 C–H alkylation of γ-butyrolactam with alkenes was used for the highly enantioselective synthesis of 5-substituted γ-lactams, which were readily converted into chiral 4-substituted γ-amino acids.
Confined crystallization of fenofibrate in nanoporous silica
Authors: Dwyer L. M. , Michaelis V. K. , O'Mahony M. , Griffin R. G. , Myerson A. S.
Published: September 2015

Producing stable nanocrystals confined to porous excipient media is a desirable way to increase the dissolution rate and improve the bioavailability of poorly water soluble pharmaceuticals.
Are gamma amino acids promising tools of crystal engineering? – Multicomponent crystals of baclofen
Authors: Báthori Nikoletta B. , Kilinkissa Ornella E. Y.
Published: September 2015

The crystal structure, thermal analysis and powder X-ray analysis of the multicomponent crystals formed between baclofen and selected monocarboxylic acids, dicarboxylic acids andp-toluene sulfonic acid are presented.
Structural self-organization of C60 and cisplatin in physiological solution
Authors: Prylutskyy Yu. I. , Cherepanov V. V. , Evstigneev M. P. , Kyzyma O. A. , Petrenko V. I. , Styopkin V. I. , Bulavin L. A. , Davidenko N. A. , Wyrzykowski D. , Woziwodzka A. , Piosik J. , Kaźmierkiewicz R. , Ritter U.
Published: September 2015

The specific features of structural self-organization of C60 fullerene and antitumor drug cisplatin (Cis) in physiological solution (0.9% NaCl) have been investigated.
Properties of noncovalent tetraphenylporphine⋯C60 dyads as studied by different long-range and dispersion-corrected DFT functionals
Authors: Amelines-Sarria Oscar , Basiuk Vladimir A. , Duarte-Alaniz Víctor , Rivera Margarita
Published: September 2015

The exceptional ability of M05-2X/6-31G(d,p) calculations to describe binding energies and separation distances in porphyrin–fullerene complexes.
Spectroscopic ellipsometry meets AFM nanolithography: about hydration of bio-inert oligo(ethylene glycol)-terminated self assembled monolayers on gold
Authors: Solano Ilaria , Parisse Pietro , Gramazio Federico , Cavalleri Ornella , Bracco Gianangelo , Castronovo Matteo , Casalis Loredana , Canepa Maurizio
Published: September 2015

An accurate thickness determination provides insight into the complex vertical morphology of OEG-terminated SAMs.
The atomic-scale nucleation mechanism of NiTi metallic glasses upon isothermal annealing studied via molecular dynamics simulations
Authors: Li Yang , Li JiaHao , Liu BaiXin
Published: September 2015

The nucleation of devitrified metallic glasses is induced either by the inherited ordered atoms or by the nucleus precursor evolved directly from the liquid.
How does tetraphenylethylene relax from its excited states?
Authors: Prlj Antonio , Došlić Nađa , Corminboeuf Clémence
Published: September 2015

Photocyclization play a key role in the deactivation mechanism of tetraphenylethylene.
Gas sorption in solid surfaces: a computational study using rigid and Einstein-solid models
Authors: Lara-Peña Mayra , Domínguez Hector
Published: September 2015

Gas sorption curves in an Einstein-solid model with a reactive Monte Carlo method.
A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation
Authors: Gomez-Gualdron Diego A. , Dix Sean T. , Getman Rachel B. , Snurr Randall Q.
Published: September 2015

A surrogate pore mimics the steric constraints provided by a MOF on n-butane in a MOF-encapsulated metal catalyst.
Near surface properties of mixtures of propylammonium nitrate with n-alkanols 2. Nanotribology and fluid dynamics
Authors: Sweeney James , Webber Grant B. , Atkin Rob
Published: September 2015

Colloid probe friction force microscopy (FFM) has been used to study the lubricity of propylammonium nitrate (PAN) mixed with n-alkanols confined between sliding silica and mica surfaces.
Influence of the medium's viscosity on the kinetics of hydrogen atom self-exchange for N-hydroxy phthalimide/piperidine-N-oxyl (NHPI/PINO˙) measured by CW-ESR spectroscopy
Authors: Bächle Josua , Goni Freskida , Grampp Günter
Published: September 2015

Rates of hydrogen atom self-exchange measured by CW-ESR line broadening depend linearly on the medium’s viscosity.
Interaction at the silicon/transition metal oxide heterojunction interface and its effect on the photovoltaic performance
Authors: Liang Zhimin , Su Mingze , Zhou Yangyang , Gong Li , Zhao Chuanxi , Chen Keqiu , Xie Fangyan , Zhang Weihong , Chen Jian , Liu Pengyi , Xie Weiguang
Published: September 2015

The interfacial reaction and energy level alignment at the Si/transition metal oxide (TMO, including MoO3−x, V2O5−x, WO3−x) heterojunction are systematically investigated.
Utilization of methylarenes as versatile building blocks in organic synthesis
Authors: Vanjari Rajeshwer , Singh Krishna Nand
Published: September 2015

This review attempts to describe the latest developments in the utilisation of methylarenes adopting C–H functionalization strategies and covers all the developments until March 2015.
Reaction of a polydentate cysteine-based ligand and its nickel(ii) complex with electrophilic and nucleophilic methyl-transfer reagents – from S-methylation to acetyl coenzyme A synthase reactivity
Authors: Warner D. S. , Limberg C. , Oldenburg F. J. , Braun B.
Published: September 2015

A cysteine-based nickel(ii) complex reacts with methylating reagents followed by CO treatment via acetylation of the thiolate function corresponding to the ACS reactivity.
Photoreduction of Hg(ii) and photodemethylation of methylmercury: the key role of thiol sites on dissolved organic matter
Authors: Jeremiason Jeffrey D. , Portner Joshua C. , Aiken George R. , Hiranaka Amber J. , Dvorak Michelle T. , Tran Khuyen T. , Latch Douglas E.
Published: September 2015

Photochemical experiments demonstrate potential mechanistic differences between the photodemethylation of methylmercury and photoreduction of mercury(ii) attached to dissolved organic matter.
Plasma-enhanced low-temperature solid-state synthesis of spinel LiMn2O4 with superior performance for lithium-ion batteries
Authors: Jiang Qianqian , Zhang Han , Wang Shuangyin
Published: September 2015

In this work, for the first time, we develop a plasma-enhanced low-temperature solid-state strategy to prepare LiMn2O4 with low energy consumption and superior performance for Li-ion batteries. The as-prepared LiMn2O4 shows a narrow particle size distribution in the range of 400–450 nm and smaller mean particle size.
Binding of a potential anti-hepatoma drug cis,cis,trans-[Pt(NH3)2Cl2(O2CCH2CH2COOH)-(OCONHC16H33)] with serum albumin – thermodynamic and conformational investigations
Authors: Qi Li , Lu Zhong , Lang Wen-hua , Guo Lu , Ma Chang-geng , Sun Guang-hong
Published: September 2015

A potential anti-cancer compound with high activity was synthesized and its binding properties with human serum albumin were tested.
Fe3O4@SiO2·HM·SO3H as a recyclable heterogeneous nanocatalyst for the microwave-promoted synthesis of 2,4,5-trisubstituted imidazoles under solvent free conditions
Authors: Naeimi Hossein , Aghaseyedkarimi Dorsa
Published: September 2015

A simple, highly versatile and efficient synthesis of 2,4,5-trisubstituted imidazoles catalyzed by Fe3O4@SiO2·HM·SO3H is achieved via a three component one pot reaction of benzil, benzaldehyde and NH4OAc.
Fabrication of copper sulfide using a Cu-based metal organic framework for the colorimetric determination and the efficient removal of Hg2+ in aqueous solutions
Authors: Xiong Yuhao , Su Linjing , Yang Haiguan , Zhang Peng , Ye Fanggui
Published: September 2015

From a Cu-based metal organic framework to copper sulfide by wet-treatment: towards the colorimetric determination and the efficient removal of Hg2+.
Clinoptilolite nano-particles modified with aspartic acid for removal of Cu(ii) from aqueous solutions: isotherms and kinetic aspects
Authors: Heidari-Chaleshtori Maryam , Nezamzadeh-Ejhieh Alireza
Published: September 2015

Clinoptilolite nano-particles modified with aspartic acid can remove Cu(ii) cations by ion exchange and complexation processes.
The conformational behaviour of naproxen and flurbiprofen in solution by NMR spectroscopy
Authors: Di Pietro Maria Enrica , Aroulanda Christie , Celebre Giorgio , Merlet Denis , De Luca Giuseppina
Published: September 2015

The conformational equilibrium of common anti-inflammatory drugs has been studied experimentally in solution by NMR in weakly ordered PBLG phases.
Ethanol-guided synthesis of (flower-on-leaf)-like aniline oligomers with excellent adsorption properties
Authors: Zhou Chuanqiang , Li Xiaxia , Gong Xiangxiang , Han Jie , Guo Rong
Published: September 2015

A novel oligoaniline with hierarchical flower-on-leaf microstructures and excellent adsorption properties has been fabricated via the oxidation of aniline in EtOH/water (3 : 7, v/v) mixtures.
Recognition and determination of multi-metal ions based on silver nanoclusters capped by polyethyleneimine with different molecular weights
Authors: Qu Fei , Zhang Qianqian , You Jinmao
Published: September 2015

Utilizing suitable masking agents, the fluorescence of Ag nanoclusters, quenched from adding Hg2+, Cu2+, Co2+, and Ni2+, could be restored.
Equilibrium, kinetic and thermodynamic adsorption studies of organic pollutants from aqueous solution onto CNT/C@Fe/chitosan composites
Authors: Ma Jie , Zhuang Yuan , Yu Fei
Published: September 2015

Adsorption properties of four organic pollutants on the carbon nanotube/C@Fe/chitosan nanocomposite have been studied.
High performance carbon nanotube – polymer nanofiber hybrid fabrics
Authors: Yildiz Ozkan , Stano Kelly , Faraji Shaghayegh , Stone Corinne , Willis Colin , Zhang Xiangwu , Jur Jesse S. , Bradford Philip D.
Published: September 2015

A novel hybridization process combining carbon nanotube sheet drawing and electrospinning is a versatile way to produce multifunctional, binder free fabrics which contain ultra high aspect ratio carbon nanotubes intermingled with polymer nanofibers.
Multivalency effects on Pseudomonas aeruginosa biofilm inhibition and dispersal by glycopeptide dendrimers targeting lectin LecA
Authors: Bergmann Myriam , Michaud Gaëlle , Visini Ricardo , Jin Xian , Gillon Emilie , Stocker Achim , Imberty Anne , Darbre Tamis , Reymond Jean-Louis
Published: September 2015

The octagalactosylated G3 peptide dendrimer GalAxG3 was obtained by convergent synthesis, bound tightly to lectin LecA, and showed strong Pseudomonas aerguinosa biofilm inhibition and dispersal activity.
4π electrocyclisation in domino processes: contemporary trends and synthetic applications towards natural products
Authors: Sheikh Nadeem S.
Published: September 2015

Recent most illustrative examples dealing with 4π electrocyclisation in domino reactions, along with a precise mechanistic insight and its synthetic utility towards bioactive natural products are concisely reviewed.
Squaramide-catalysed asymmetric cascade aza-Michael/Michael addition reaction for the synthesis of chiral trisubstituted pyrrolidines
Authors: Zhao Bo-Liang , Lin Ye , Yan Hao-Hao , Du Da-Ming
Published: September 2015

A squaramide catalysed aza-Michael/Michael cascade reaction between nitroalkenes and tosylaminomethyl enones or enoates afforded highly functionalized chiral pyrrolidines in good yields (up to 99%) with good diastereoselectivities (up to 91 : 9 dr) and excellent enantioselectivities (up to >99% ee) under mild conditions.
Effects of cyano, ethynyl and ethylenedioxy groups on the photophysical properties of carbazole-based porphyrins
Authors: Maeda Chihiro , Kurihara Kosuke , Masuda Motoki , Yoshioka Naoki
Published: September 2015

The synthesis and photophysical properties of cyano and ethynyl substituted carbazole-based porphyrins were investigated.
Efficient methods for enol phosphate synthesis using carbon-centred magnesium bases
Authors: Kerr William J. , Lindsay David M. , Patel Vipulkumar K. , Rajamanickam Muralikrishnan
Published: September 2015

Efficient conversion of ketones into enol phosphates under mild and accessible conditions has been realised using the developed methods with di-tert-butylmagnesium and bismesitylmagnesium. Optimisation of the quench protocol resulted in high yields of enol phosphates from a range of cyclohexanones and aryl methyl ketones.
Efficient and selective molybdenum based heterogeneous catalyst for alkene epoxidation using batch and continuous reactors
Authors: Mohammed M. L. , Mbeleck R. , Saha B.
Published: September 2015

A polystyrene 2-(aminomethyl)pyridine supported molybdenum(vi) complex (Ps·AMP·Mo) has been prepared, characterised and used as a catalyst for epoxidation of 1-hexene and 4-vinyl-1-cyclohexene (4-VCH) using TBHP as an oxidant.
Improved mechanical and barrier properties of low-density polyethylene nanocomposite films by incorporating hydrophobic graphene oxide nanosheets
Authors: Huang Hua-Dong , Zhou Sheng-Yang , Ren Peng-Gang , Ji Xu , Li Zhong-Ming
Published: September 2015

The successful conversion from hydrophilic GONSs to hydrophobic ODA–GONSs imparts LDPE nanocomposite films with enhanced mechanical and barrier performances for potential packaging materials.
Effect of chemically reduced graphene oxide on the isothermal and non-isothermal phase separation behavior of poly(methyl methacrylate)/poly(styrene-co-acrylonitrile) binary polymer blends
Authors: Lin Chao-ying , Liu Ting , Zuo Min , Li Hui-hui , Chen Qi , Zheng Qiang
Published: September 2015

The applicability of WLF function to phase separation behavior of filled systems indicates that CRGO hardly changes the viscous diffusion essence of segments. Furthermore, the effect of CRGO on the phase behavior is dependent on their composition.
Surfactant induced aggregation–disaggregation of photodynamic active chlorin e6 and its relevant interaction with DNA alkylating quinone in a biomimic micellar microenvironment
Authors: Jadhao Manojkumar , Ahirkar Piyush , Kumar Himank , Joshi Ritika , Meitei Oinam Romesh , Ghosh Sujit Kumar
Published: September 2015

Ce6 undergoes enormous aggregation in the PMC of different surfactants which subsequently disaggregated after CMC and shows dynamic interaction with alkylating quinone.
Superior cycling stability and high rate capability of three-dimensional Zn/Cu foam electrodes for zinc-based alkaline batteries
Authors: Yan Zhao , Wang Erdong , Jiang Luhua , Sun Gongquan
Published: September 2015

This article builds 3D zinc electrodes by a pulse electro-deposition method and obtained superior cycling stability and high rate capability in zinc-based primary and secondary batteries.
Reactive magnetron sputtered wear resistant multilayer transition metal carbide coatings: microstructure and tribo-mechanical properties
Authors: Kumar D. Dinesh , Kumar N. , Kalaiselvam S. , Radhika R. , Dash S. , Tyagi A. K. , Jayavel R.
Published: September 2015

Very high wear resistance in TiC/ZrC multilayer coating was observed due to higher compressive stress and preferred (111) crystalline orientations of TiC and ZrC layers.
Solubility and solution thermodynamics of rhein in eight pure solvents from (288.15 to 313.15) K
Authors: Cheng Yan , Wang Daijie , Zhang Zhe , Wang Zhenhua
Published: September 2015

Solubility of rhein in water, dichloroethane, glycol, ethanol, methanol, ethyl acetate, propanol, and butanol was measured. Two equations including the modified Apelblat equation, and λh equation can correlate the solubilities of rhein.
Small molecular nanomedicines made from a camptothecin dimer containing a disulfide bond
Authors: Pei Qing , Hu Xiuli , Li Zhensheng , Xie Zhigang , Jing Xiabin
Published: September 2015

Small molecules camptothecin (CPT) dimer could self-assemble into stable nanoparticles in aqueous solution, which indicated high cellular proliferation inhibition toward HeLa and HepG2 cells.
Metal-free site-selective C–N bond-forming reaction of polyhalogenated pyridines and pyrimidines
Authors: Wang Lei , Liu Ning , Dai Bin
Published: September 2015

A metal-free method for highly site-selective C–N bond-formation of polyhalogenated pyridines and pyrimidines is developed.
Lead tetraacetate mediated one pot oxidative cleavage and acetylation reaction: an approach to apio and homologated apio pyrimidine nucleosides and their anticancer activity
Authors: Panda Amarendra , Islam Sehbanul , Santra Manas Kumar , Pal Shantanu
Published: September 2015

An efficient and versatile strategy towards apio and homologated apio pyrimidines has been described via one pot oxidative cleavage and acetylation using Pb(OAc)4.
CH3NH3PbI3perovskite single crystals: surface photophysics and their interaction with the environment
Authors: Grancini G. , D'Innocenzo V. , Dohner E. R. , Martino N. , Srimath Kandada A. R. , Mosconi E. , De Angelis F. , Karunadasa H. I. , Hoke E. T. , Petrozza A.
Published: September 2015

Structural inhomogeneity on a micrometer-scale across a CH3NH3PbI3single crystal is responsible for a local modulation of the optical band gap, which is also highly sensitive to humidity.
Oxygen transport pathways in Ruddlesden–Popper structured oxides revealed via in situ neutron diffraction
Authors: Tomkiewicz Alex C. , Tamimi Mazin , Huq Ashfia , McIntosh Steven
Published: September 2015

In situ neutron diffraction techniques were utilized to provide detailed information about the crystal structure of n = 1, n = 2, and n = 3 Ruddlesden–Popper structures focusing on the oxygen transport pathways created by localization of oxygen vacancies.
Interstitial oxide ion migration in scheelite-type electrolytes: a combined neutron diffraction and computational study
Authors: Ferrara Chiara , Mancini Alessandro , Ritter Clemens , Malavasi Lorenzo , Tealdi Cristina
Published: September 2015

W-doped LnNbO4+d compounds (Ln = La, Nd) have been recently proposed as novel interstitial-based oxide ion conductors.
Correction: [3+3] Imine and β-ketoenamine tethered fluorescent covalent-organic frameworks for CO2 uptake and nitroaromatic sensing
Authors: Kaleeswaran D. , Vishnoi Pratap , Murugavel Ramaswamy
Published: September 2015

Correction for ‘[3+3] Imine and β-ketoenamine tethered fluorescent covalent-organic frameworks for CO2 uptake and nitroaromatic sensing’ by D. Kaleeswaran et al., J. Mater. Chem. C, 2015, 3, 7159–7171.
Energy storage system and demand response program effects on stochastic energy procurement of large consumers considering renewable generation
Authors: Aalami Habib Allah , Nojavan Sayyad
Published: September 2015

The stochastic energy procurement problem (SEPP) of large electricity consumer (LEC) with multiple energy procurement sources (EPSs) is proposed in this study. Also, the effects of demand response program (DRP) and energy storage system (ESS) on SEPP are studied in this work. The EPSs contain renewable energy sources (RESs), which include photovoltaic (PV) system and wind‐turbine (WT), power market (PM), bilateral contracts and self‐generation units. Also, the ESS (like as battery) and DRP are integrated in the SEPP by decision‐maker of LEC to reduce the expected energy procurement cost. In the SEPP, the uncertainty models of market price, load and output power of RES (PV and WT) are considered. The normal distribution is used to generate scenarios for price, load and errors of temperature and insulation for PV output power uncertainty modelling. Also, the Weibull distribution is used to generate scenarios for wind speed for WT output power uncertainty modelling. Furthermore, the fast‐forward selection based on Kantorovich distance approach is used for scenarios reduction. Actually, a case study is used to illustrate the capability and efficiency of the proposed SEPP.
Self‐tuning indirect adaptive control of non‐inverting buck–boost converter
Authors: Hajizadeh Amin , Shahirinia Amir H. , Namjoo Navid , Yu David C.
Published: September 2015

This study presents an approach to system identification and adaptive control of a non‐inverting buck–boost converter in the presence of large signal changes, uncertainty of converter components and effects of imperfect modelling. Feedback loops of DC–DC converters are typically designed conservatively so that the closed‐loop regulation and stability margins are maintained over a pre‐determined range of operating conditions. The proposed approach is able to keep a high‐performance response without the instability issue of dynamic change of the converter. In the presence of uncertainty on the parameters of a DC–DC converter, a digital adaptive controller based on system identification and minimum degree pole placement is proposed. To verify the validity of the proposed digital controller, an experimental setup is constructed for a non‐inverting buck–boost converter and the fully digital adaptive control is implemented by a micro controller. The experimental results show the capability of an adaptive controller during different operating points.
Branched conformational properties of macromolecules in close relation to chemical synthesis. II. Influence of excluded volume interactions
Authors: Burchard Walther , Schweins Ralf , Werner Marcel
Published: September 2015

The description of perturbed particle conformations needs as a prerequisite the algorithm of unperturbed chains which is outlined in Paper I [J. Chem. Phys. 143, 114906 (2015)]. The mean square segment length r2(n)=b2n2ν with ν = 0.588 for linear chains in a good solvent is used as an approximation also for branched samples. The mean square radius of gyration is easily derived, but for the hydrodynamic, the segment distribution by Domb et al. [Proc. Phys. Soc., London 85, 624 (1965)] is required. Both radii can analytically be expressed by Gamma functions. For the angular dependence of scattered light, the Fourier transform of the Domb distribution for self-avoiding random walk is needed, which cannot be obtained as an analytical function and was derived by numerical integration. The summation over all segment length in the particle was performed with an analytic fit-curve for the Fourier transform and was carried out numerically. Results were derived (i) for uniform and polydisperse linear chains, (ii) or f-functional randomly branched polymers and their monodisperse fractions, (iii) for random A3B2 co-polymers, and (iv) for AB2 hyper-branched samples. The deviation of the Gaussian approximation with the variance of r2(n)=b2n2ν slightly overestimates the excluded volume interaction but still remains a fairly good approximation for region of qRg < 10.
Wigner phase space distribution via classical adiabatic switching
Authors: Bose Amartya , Makri Nancy
Published: September 2015

Evaluation of the Wigner phase space density for systems of many degrees of freedom presents an extremely demanding task because of the oscillatory nature of the Fourier-type integral. We propose a simple and efficient, approximate procedure for generating the Wigner distribution that avoids the computational difficulties associated with the Wigner transform. Starting from a suitable zeroth-order Hamiltonian, for which the Wigner density is available (either analytically or numerically), the phase space distribution is propagated in time via classical trajectories, while the perturbation is gradually switched on. According to the classical adiabatic theorem, each trajectory maintains a constant action if the perturbation is switched on infinitely slowly. We show that the adiabatic switching procedure produces the exact Wigner density for harmonic oscillator eigenstates and also for eigenstates of anharmonic Hamiltonians within the Wentzel-Kramers-Brillouin (WKB) approximation. We generalize the approach to finite temperature by introducing a density rescaling factor that depends on the energy of each trajectory. Time-dependent properties are obtained simply by continuing the integration of each trajectory under the full target Hamiltonian. Further, by construction, the generated approximate Wigner distribution is invariant under classical propagation, and thus, thermodynamic properties are strictly preserved. Numerical tests on one-dimensional and dissipative systems indicate that the method produces results in very good agreement with those obtained by full quantum mechanical methods over a wide temperature range. The method is simple and efficient, as it requires no input besides the force fields required for classical trajectory integration, and is ideal for use in quasiclassical trajectory calculations.
Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations
Authors: Wykes M. , Parambil R. , Beljonne D. , Gierschner J.
Published: September 2015

Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescence spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.
Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors
Authors: Lin Dejun
Published: September 2015

Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green’s function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4–16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A software library based on this algorithm has been implemented in C++11 and has been released.
Spontaneous lateral phase separation of AlInP during thin film growth and its effect on luminescence
Authors: Mukherjee Kunal , Norman Andrew G. , Akey Austin J. , Buonassisi Tonio , Fitzgerald Eugene A.
Published: September 2015

The occurrence of spontaneous lateral phase separation during thin film growth of AlxIn1−xP by metal-organic chemical vapor deposition was investigated using a combination of transmission electron microscopy and atom probe tomography to obtain a quantitative view of this phenomenon. An anisotropic and coherent composition modulation was observed in the nearly lattice-matched films deposited below 750 °C with a quasi-linear amplification with thickness that was inversely proportional to the growth temperature. The periodicity of the modulation increased exponentially with the growth temperature. A comparison of photoluminescence from phase separated and homogenous direct band gap AlxIn1−xP deposited on metamorphic InyGa1−yAs graded buffers showed a lowering of peak-emission energy in accordance with the atom probe compositional characterization without any degradation in luminous intensity. Additionally, indications of carrier trapping in the low band gap regions were observed even at room-temperature. While some of these results are in qualitative agreement with theoretical models of kinetic instability in unstrained alloy growth in the literature, significant discrepancies remain.
Forward-bias diode parameters, electronic noise, and photoresponse of graphene/silicon Schottky junctions with an interfacial native oxide layer
Authors: An Yanbin , Behnam Ashkan , Pop Eric , Bosman Gijs , Ural Ant
Published: September 2015

Metal-semiconductor Schottky junction devices composed of chemical vapor deposition grown monolayer graphene on p-type silicon substrates are fabricated and characterized. Important diode parameters, such as the Schottky barrier height, ideality factor, and series resistance, are extracted from forward bias current-voltage characteristics using a previously established method modified to take into account the interfacial native oxide layer present at the graphene/silicon junction. It is found that the ideality factor can be substantially increased by the presence of the interfacial oxide layer. Furthermore, low frequency noise of graphene/silicon Schottky junctions under both forward and reverse bias is characterized. The noise is found to be 1/f dominated and the shot noise contribution is found to be negligible. The dependence of the 1/f noise on the forward and reverse current is also investigated. Finally, the photoresponse of graphene/silicon Schottky junctions is studied. The devices exhibit a peak responsivity of around 0.13 A/W and an external quantum efficiency higher than 25%. From the photoresponse and noise measurements, the bandwidth is extracted to be ∼1 kHz and the normalized detectivity is calculated to be 1.2×109 cm Hz1/2 W−1. These results provide important insights for the future integration of graphene with silicon device technology.
Stabilization of the γ-Sn phase in tin nanoparticles and nanowires
Authors: Hörmann N. G. , Gross A. , Rohrer J. , Kaghazchi P.
Published: September 2015

Structures of Sn nanoparticles and nanowires are studied using density functional theory in conjunction with thermodynamic considerations. Besides the low-temperature α and room-temperature β phases, the high-temperature γ phase is considered. Results show that at ambient temperatures for sizes smaller than 50 nm, metallic β- and γ-Sn nanoparticles are more stable than semimetallic α-Sn ones because of their lower surface energies. Moreover, very small Sn nanostructures, exemplified by nanowires, are expected to exhibit the γ phase even at 0 K.
Microscopic charge carrier lifetime in silicon from a transient approach
Authors: Heinz Friedemann D. , Kasemann Martin , Warta Wilhelm , Schubert Martin C.
Published: September 2015

We present an experimental approach to determine the charge carrier lifetime in silicon based on the measured transient decay of the emitted photoluminescence intensity, requiring only a crystal volume of 50 μm in diameter. This becomes feasible by a combination of the time correlated single photon counting technique and confocal microscopy. Using combined pulsed and pulse train laser excitation, we obtain a self-consistent charge carrier lifetime in a high dynamic range from 100 ns to ms and an injection range from 1010 cm−3 to high injection densities. An iterative data evaluation routine incorporates all effects induced by the spatially non-homogeneous charge carrier generation.
Brownian motion in time-dependent logarithmic potential: Exact results for dynamics and first-passage properties
Authors: Ryabov Artem , Berestneva Ekaterina , Holubec Viktor
Published: September 2015

The paper addresses Brownian motion in the logarithmic potential with time-dependent strength, U(x, t) = g(t)log(x), subject to the absorbing boundary at the origin of coordinates. Such model can represent kinetics of diffusion-controlled reactions of charged molecules or escape of Brownian particles over a time-dependent entropic barrier at the end of a biological pore. We present a simple asymptotic theory which yields the long-time behavior of both the survival probability (first-passage properties) and the moments of the particle position (dynamics). The asymptotic survival probability, i.e., the probability that the particle will not hit the origin before a given time, is a functional of the potential strength. As such, it exhibits a rather varied behavior for different functions g(t). The latter can be grouped into three classes according to the regime of the asymptotic decay of the survival probability. We distinguish 1. the regular (power-law decay), 2. the marginal (power law times a slow function of time), and 3. the regime of enhanced absorption (decay faster than the power law, e.g., exponential). Results of the asymptotic theory show good agreement with numerical simulations.
Characteristics of the dynamics of breakdown filaments in Al2O3/InGaAs stacks
Authors: Palumbo F. , Shekhter P. , Cohen Weinfeld K. , Eizenberg M.
Published: September 2015

In this paper, the Al2O3/InGaAs interface was studied by X-ray photoelectron spectroscopy (XPS) after a breakdown (BD) event at positive bias applied to the gate contact. The dynamics of the BD event were studied by comparable XPS measurements with different current compliance levels during the BD event. The overall results show that indium atoms from the substrate move towards the oxide by an electro-migration process and oxidize upon arrival following a power law dependence on the current compliance of the BD event. Such a result reveals the physical feature of the breakdown characteristics of III-V based metal-oxide-semiconductor devices.
Temporal behavior of unresolved transition array emission in water window soft x-ray spectral region from multiply charged ions
Authors: Dinh Thanh-Hung , Suzuki Yuhei , Arai Goki , Li Bowen , Dunne Padraig , O'Sullivan Gerry , Fujioka Shinsuke , Hasegawa Noboru , Kawachi Tetsuya , Nishikino Masaharu , Higashiguchi Takeshi
Published: September 2015

We have characterized the spectral structure and the temporal history of the laser-produced high-Z multi-charged ion plasmas for the efficient water window soft x-ray sources. Strong unresolved transition array emission was observed due to 4d–4f and 4f–5g transitions from Au, Pb, and Bi plasmas in the 280–700 eV photon energy region. The temporal behavior of the emission was essentially similar of that of the laser pulse with a slight delay between different transitions. These results provide feedback for accurate modeling of the atomic processes with the radiative hydrodynamic simulations.