bluuebunny/crossref_metadata_2025_split huggingface dataset:
Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity
Authors: Oulevey Patric , Luber Sandra , Varnholt Birte , Bürgi Thomas 
Published: August 2016

AbstractIonic liquids (ILs) are receiving increasing interest for their use in synthetic laboratories and industry. Being composed of charged entities, they show a complex and widely unexplored dynamic behavior. Chiral ionic liquids (CILs) have a high potential as solvents for use in asymmetric synthesis. Chiroptical methods, owing to their sensitivity towards molecular conformation, offer unique possibilities to study the structure of these chiral ionic liquids. Raman optical activity proved particularly useful to study ionic liquids composed of amino acids and the achiral 1‐ethyl‐3‐methylimidazolium counterion. We could substantiate, supported by selected theoretical methods, that the achiral counterion adopts an overall chiral conformation in the presence of chiral amino acid ions. These findings suggest that in the design of chiral ionic liquids for asymmetric synthesis, the structure of the achiral counter ion also has to be carefully considered.
MOF‐5‐Polystyrene: Direct Production from Monomer, Improved Hydrolytic Stability, and Unique Guest Adsorption
Authors: Gamage Nipuni‐Dhanesha H. , McDonald Kyle A. , Matzger Adam J. 
Published: August 2016

AbstractAn unprecedented mode of reactivity of Zn4O‐based metal–organic frameworks (MOFs) offers a straightforward and powerful approach to polymer‐hybridized porous solids. The concept is illustrated with the production of MOF‐5‐polystyrene wherein polystyrene is grafted and uniformly distributed throughout MOF‐5 crystals after heating in pure styrene for 4–24 h. The surface area and polystyrene content of the material can be fine‐tuned by controlling the duration of heating styrene in the presence of MOF‐5. Polystyrene grafting significantly alters the physical and chemical properties of pristine MOF‐5, which is evident from the unique guest adsorption properties (solvatochromic dye uptake and improved CO2 capacity) as well as the dramatically improved hydrolytic stability of composite. Based on the fact that MOF‐5 is the best studied member of the structure class, and has been produced at scale by industry, these findings can be directly leveraged for a range of current applications.
Energetic 4,4′‐Oxybis[3,3′‐(1‐hydroxytetrazolyl)]furazan and Its Salts
Authors: Tang Yongxing , He Chunlin , Imler Gregory H. , Parrish Damon A. , Shreeve Jean'ne M. 
Published: August 2016

AbstractEnergetic compounds that incorporate multiple nitrogen‐rich heterocycles are of great interest for high‐density energetic materials. A facile synthetic strategy to combine an oxy bridge and furazan groups, as well as tetrazole‐ols, into a molecule (5) was found. Some energetic salts based on 5 were prepared by neutralization. All of the compounds were fully characterized. Additionally, the structure of 7 has been elucidated by single‐crystal XRD analysis. Physicochemical and energetic properties were also studied; these show that these newly designed energetic salts exhibit good thermal stabilities. Hydroxylammonium salt (6) has a detonation performance and sensitivities comparable with those of 1,3,5‐trinitroperhydro‐1,3,5‐triazine (RDX).
Continuous Fractional‐Order Sliding PI Control for Nonlinear Systems Subject to Non‐Differentiable Disturbances
Authors: Muñoz‐Vázquez A. J. , Parra‐Vega V. , Sánchez‐Orta A. 
Published: August 2016

AbstractAiming at designing a robust controller to withstand a class of continuous, but not necessarily differentiable, disturbances, such as Hölder type, a continuous and chattering‐free sliding mode control is proposed. The key idea is a judicious synthesis of a resetting memory principle for the differintegral operators to show that a sliding mode is induced, and sustained, in finite‐time, to guarantee asymptotic tracking. The closed‐loop system achieves exact rejection of Hölder disturbances even in case of uncertain flow, but assuming certain knowledge of the input matrix. Furthermore, it is shown that our methodology generalizes continuous high‐oder sliding mode schemes by using an integral action of fractional‐order. A representative simulation study is discussed to show the feasibility of the proposal.
A dual control approach for repeated anticipatory traffic control with estimation of network flow sensitivity
Authors: Huang Wei , Viti Francesco , Tampère Chris M. J. 
Published: August 2016

SummaryThis paper investigates a strategic signal control, which anticipates travelers' route choice response and determines signal timings to optimize network‐wide objectives. In general traffic assignment models are used for anticipating this route choice response. However, model‐reality mismatch usually brings suboptimal solutions to the real system. A repeated anticipatory control resolves the suboptimality and addresses the modeling error by learning from information on model bias. This paper extends the repeated control approach and focuses on the estimation of flow sensitivity as well as its influence on control, which is a crucial issue in implementation of model bias correction. The main objective of this paper is first to analyze the estimation error in the real flow derivative that is estimated from noisy measurements. A dual control method is then presented, improving both optimization objective function and derivative estimation during the control process. The proposed dual algorithm is tested on a simple network as well as on a midsize network. Numerical examples confirm the reliable performance of the new reality‐tracking control strategy and its ability to identify (local) optimal solutions on real traffic networks. Copyright © 2016 John Wiley & Sons, Ltd.
The pharmacokinetics of propofol in ICU patients undergoing long‐term sedation
Authors: Smuszkiewicz Piotr , Wiczling Paweł , Przybyłowski Krzysztof , Borsuk Agnieszka , Trojanowska Iwona , Paterska Marta , Matysiak Jan , Kokot Zenon , Grześkowiak Edmund , Bienert Agnieszka 
Published: August 2016

AbstractThe aim of this study was to characterize the pharmacokinetics (PK) of propofol in ICU patients undergoing long‐term sedation and to assess the influence of routinely collected covariates on the PK parameters. Propofol concentration–time profiles were collected from 29 patients. Non‐linear mixed‐effects modelling in NONMEM 7.2 was used to analyse the observed data. The propofol pharmacokinetics was best described with a three‐compartment disposition model. Non‐parametric bootstrap and a visual predictive check were used to evaluate the adequacy of the developed model to describe the observations. The typical value of the propofol clearance (1.46 l/min) approximated the hepatic blood flow. The volume of distribution at steady state was high and was equal to 955.1 l, which is consistent with other studies involving propofol in ICU patients. There was no statistically significant covariate relationship between PK parameters and opioid type, SOFA score on the day of admission, APACHE II, predicted death rate, reason for ICU admission (sepsis, trauma or surgery), gender, body weight, age, infusion duration and C‐reactive protein concentration. The population PK model was developed successfully to describe the time‐course of propofol concentration in ICU patients undergoing prolonged sedation. Despite a very heterogeneous group of patients, consistent PK profiles were observed. Copyright © 2016 John Wiley & Sons, Ltd.
Calmodulin EF‐hand peptides as Ca2+‐switchable recognition tags
Authors: Oku Akihiko , Imanishi Miki , Noshiro Daisuke , Murayama Tomo , Takeuchi Toshihide , Nakase Ikuhiko , Futaki Shiroh 
Published: August 2016

AbstractCalmodulin is a representative calcium‐binding protein comprised of four Ca2+‐binding motifs with a helix‐loop‐helix structure (EF‐hands). In this study, we clarified the potential of peptide segments derived from the third and fourth EF‐hands (EF3 and EF4) to act as recognition tags. Through an analysis of the mode of disulfide formation among cysteines inserted at the N‐ or C‐terminus of these peptide segments, EF3 and EF4 peptides were suggested to form a heterodimer with a topology similar to that in the wild‐type protein. Heterodimer formation was shown to be a function of the Ca2+ concentration, suggesting that these structures may be used as Ca2+‐switchable recognition tags. An example of an “EF‐tag” system involving the membrane fusion of liposomes decorated with EF3 and EF4 peptides is presented. © 2016 Wiley Periodicals, Inc. Biopolymers (Pept Sci), 2016.
Randomized clinical trial of the use of glyceryl trinitrate patches to aid arteriovenous fistula maturation
Authors: Field M , McGrogan D , Marie Y , Joinson M , Andujar C , Dutton M , Krishnan H , Hodson J , van Dellen D , Inston N G 
Published: August 2016

Abstract

Background
Arteriovenous fistulas are critical for haemodialysis, but maturation rates remain poor. Experimental and anecdotal evidence has supported the use of transdermal glyceryl trinitrate (GTN) patches. The aim of this RCT was to determine whether use of a GTN patch aids arteriovenous fistula maturation.

Methods
Patients referred for arteriovenous fistula formation were eligible. The GTN or placebo patch was applied immediately after surgery and left in situ for 24 h. The primary outcome measure was the change in venous diameter at 6 weeks after fistula formation. The secondary outcome measure was clinical fistula patency at 6 weeks.

Results
Of 200 patients recruited (533 screened), 101 were randomized to the placebo group and 99 to the GTN group. Of these, 81 and 86 respectively completed surgery, and had follow-up data available at 6 weeks. Improvements in venous diameter were similar in the two groups: mean(s.d.) increase 2·3(1·9) mm in the placebo group compared with 2·2(1·8) mm in the GTN group (P = 0·704). The fistula failure rate did not differ significantly between the two groups: 23 per cent for placebo and 28 per cent for GTN (P = 0·596).

Conclusion
GTN transdermal patches used for 24 h after surgery did not improve arteriovenous fistula maturation. Registration number: NCT01685710 (http://www.clinicaltrials.gov).
Mechanism of Error‐Free Bypass of the Environmental Carcinogen N‐(2′‐Deoxyguanosin‐8‐yl)‐3‐aminobenzanthrone Adduct by Human DNA Polymerase η
Authors: Patra Amritraj , Politica Dustin A. , Chatterjee Arindom , Tokarsky E. John , Suo Zucai , Basu Ashis K. , Stone Michael P. , Egli Martin 
Published: August 2016

AbstractThe environmental pollutant 3‐nitrobenzanthrone produces bulky aminobenzanthrone (ABA) DNA adducts with both guanine and adenine nucleobases. A major product occurs at the C8 position of guanine (C8‐dG‐ABA). These adducts present a strong block to replicative polymerases but, remarkably, can be bypassed in a largely error‐free manner by the human Y‐family polymerase η (hPol η). Here, we report the crystal structure of a ternary Pol⋅DNA⋅dCTP complex between a C8‐dG‐ABA‐containing template:primer duplex and hPol η. The complex was captured at the insertion stage and provides crucial insight into the mechanism of error‐free bypass of this bulky lesion. Specifically, bypass involves accommodation of the ABA moiety inside a hydrophobic cleft to the side of the enzyme active site and formation of an intra‐nucleotide hydrogen bond between the phosphate and ABA amino moiety, allowing the adducted guanine to form a standard Watson–Crick pair with the incoming dCTP.
The potential role of HER2 upregulation in metastatic breast cancer to the uterus: a case report
Authors: Moey Melissa Y. Y. , Hassan Omer A. , Papageorgiou Christos N. , Schnepp Stephanie L. , Hoff John T. 
Published: August 2016

Key Clinical MessageAbnormal uterine bleeding in a patient on maintenance hormonal therapy for breast cancer should raise concern for endometrial abnormalities including rare uterine metastasis from the breast. Hormonal receptor profile changes in metastatic lesions favoring human epidermal growth factor receptor 2 (HER2) overexpression may be involved in the pathogenesis of metastasis to the uterus.
Common electrocardiogram variations pre‐ and post‐marathon
Authors: Martin‐Beaulieu John P. , Myrick Karen M. , Martin Thomas , Pata Rachel W. , Feinn Richard S. 
Published: August 2016

Key Clinical MessageElectrocardiographic changes can be present in marathon runners. These findings may be misinterpreted as malignant by healthcare providers. For example, incomplete right bundle branch block, early ventricular repolarization, and left ventricular hypertrophy by voltage criteria alone are quite common in athletes, yet considered benign.
Facile Preparation of Poly(3,4‐ethylenedioxythiophene)/MnO2 Composite Electrodes for Efficient Supercapacitors
Authors: Gao Xue , Dong Bin , Chen Si , Chen Buxin , Xiao Xinyu , Zhou Jingbo , Su Xin , Zou Dechun 
Published: August 2016

AbstractAn innovative method to prepare poly(3,4‐ethylenedioxythiophene) (PEDOT)/MnO2 composite electrodes without adding any binder, conductive agent, or catalyst is reported. The preparation process for the supercapacitor electrodes is facile and involves simple spin coating and in situ polymerization of vacuum‐deposited 2,5‐dibromo‐3,4‐ethylenedioxythiophene. A uniform and stable PEDOT/MnO2 composite thin film is obtained after the in situ synthesis of the PEDOT thin film on the surface of the MnO2 nanoparticles with strong adhesion. The PEDOT/MnO2 supercapacitor electrodes exhibit excellent performance with a high specific capacitance of 575.0 F g−1 at a current density of 8 A g−1. The symmetrical supercapacitor offers an energy density of 14.6 Wh kg−1 with a high power density of 1365 Wh kg−1. Moreover, the PEDOT/MnO2 supercapacitor electrodes can be prepared from flexible substrates, of which the specific capacitance still reaches 352.9 F g−1 at a current density of 5 A g−1. The preparation method should facilitate the use of the multicomponent composite in further energy‐storage applications as well as in many other related fields.
Water Formation for the Metalation of Porphyrin Molecules on Oxidized Cu(111)
Authors: Verdini Alberto , Shinde Prashant , Montanari Gian Luca , Suran‐Brunelli Simone Tommaso , Caputo Marco , Di Santo Giovanni , Pignedoli Carlo A. , Floreano Luca , Passerone Daniele , Goldoni Andrea 
Published: August 2016

AbstractHerein the formation of water molecules in the intermediate step of the redox reaction of porphyrins self‐metalation on O/Cu(111) is demonstrated. Photoemission measurements show that the temperature on which porphyrins pick‐up a substrate metal atom on O/Cu(111) is reduced by about 185±15 K with respect to the pure Cu(111). DFT calculations clearly indicate that the formation of a water molecule is less expensive than the formation of H2 on the O/Cu(111) substrate and, in some cases, it can be also exothermic.
Hydrazones as Singular Reagents in Asymmetric Organocatalysis
Authors: de Gracia Retamosa María , Matador Esteban , Monge David , Lassaletta José M. , Fernández Rosario 
Published: August 2016

AbstractThis Minireview summarizes strategies and developments regarding the use of hydrazones as reagents in asymmetric organocatalysis, their distinct roles in nucleophile–electrophile, cycloaddition, and cyclization reactions. The key structural elements governing the reactivity of these reagents in a preferred pathway will be discussed, as well as their different interactions with organocatalysts, leading to diverse activation modes. Along these studies, the synthetic equivalence of N‐monoalkyl, N,N‐dialkyl, and N‐acyl hydrazones with several synthons is also highlighted. Emphasis is also put on the mechanistic studies performed to understand the observed reactivities. Finally, the functional group transformations performed from the available products has also been analyzed, highlighting the synthetic value of these methodologies, which served to access numerous families of valuable multifunctional compounds and nitrogen‐containing heterocycles.
5‐(2‐Mercaptoethyl)‐1H‐tetrazole: Facile Synthesis and Application for the Preparation of Water Soluble Nanocrystals and Their Gels
Authors: Voitekhovich Sergei V. , Wolf André , Guhrenz Chris , Lyakhov Alexander S. , Ivashkevich Ludmila S. , Adam Marion , Gaponik Nikolai , Kaskel Stefan , Eychmüller Alexander 
Published: August 2016

AbstractA facile method for the preparation of the novel capping ligand 5‐(2‐mercaptoethyl)‐1H‐tetrazole for the stabilization of water‐soluble nanocrystals was developed. This effective synthetic procedure is based on the cycloaddition of sodium azide to 3,3′‐dithiobis(propionitrile) followed by the reductive cleavage of a S−S bond with triphenylphosphine. The structure of the synthesized compound was confirmed by single‐crystal X‐ray analysis. A target tetrazole was successfully applied for the direct aqueous synthesis of CdTe and Au nanocrystals. CdTe nanocrystals capped with 5‐(2‐mercaptoethyl)‐1H‐tetrazole were found to reveal high photoluminescence efficiencies (up to 77 %). Nanocrystals capped with this tetrazole ligand are able to build 3D structures in a metal‐ion‐assisted gelation process in aqueous solution. Critical point drying of the as‐formed hydrogels allowed the preparation of the corresponding aerogels, while preserving the mesoporous structure.
Synthesis, Properties, and Two‐Dimensional Adsorption Characteristics of [6]Hexahelicene‐7‐carboxylic acid
Authors: van der Meijden Maarten W. , Balandina Tatyana , Ivasenko Oleksandr , De Feyter Steven , Wurst Klaus , Kellogg Richard M. 
Published: August 2016

AbstractA convergent synthesis of racemic [6]hexahelicene‐7‐carboxylic acid by cross‐coupling of a bicyclic and a tricyclic component is described. A metal‐catalyzed ring‐closure is also a fundamental component of the synthetic approach. Scanning tunneling microscopy (STM) measurements of the racemate self‐assembled on Au(111) at liquid–solid interface revealed the formation of ordered racemic 2D crystals.
Nanoconfinement Inside Molecular Metal Oxide Clusters: Dynamics and Modified Encapsulation Behavior
Authors: Wang Zhe , Daemen Luke L. , Cheng Yongqiang , Mamontov Eugene , Bonnesen Peter V. , Hong Kunlun , Ramirez‐Cuesta Anibal J. , Yin Panchao 
Published: August 2016

AbstractInvited for the cover of this issue are Panchao Yin and collaborators at Oak Ridge National Laboratory. The image depicts a 2.9 nm molybdenum oxide molecular cluster for the size‐selective encapsulation of small alkane molecules. Read the full text of the article at 10.1002/chem.201603239.
How do you write and present research well? 19–emulate articles in high impact factor journals
Authors: Patience Gregory S. , Patience Christian A. , Bertrand François , Patience Paul A. , Boffito Daria C. 
Published: August 2016

Abstract
Identify WoS's top 5 Chemical Engineering journals based on the number of citations over the last 25 years.[1,2]

Process Biochemistry
Chemical Engineering Science
Energy & Environmental Science
Progress in Energy and Combustion Science
AIChE Journal 5—13 207 citations
Industrial & Engineering Chemistry Research
Applied Catalysis B: Environmental 4—16 636 citations
Journal of Membrane Science 3—21 511 citations
Catalysis Today 2—29 312 citations
Journal of Catalysis 1—39 249 citations
Canadian Journal of Chemical Engineering
Magnetically Alignable Bicelles with Unprecedented Stability Using Tunable Surfactants Derived from Cholic Acid
Authors: Matsui Ryoichi , Uchida Noriyuki , Ohtani Masataka , Yamada Kuniyo , Shigeta Arisu , Kawamura Izuru , Aida Takuzo , Ishida Yasuhiro 
Published: August 2016

AbstractFive novel surfactants were prepared by modifying the three hydroxy groups of sodium cholate with triethylene glycol chains endcapped with an amide (SC‐C1, SC‐nC4, and SC‐nC5) or a carbamoyl group (SC‐OnC4 and SC‐OtC4). The phase behavior of aqueous mixtures of these surfactants with 1,2‐dimyristoyl‐sn‐glycero‐3‐phosphatidylcholine (DMPC) was systematically studied by 31P NMR spectroscopy. The surfactants endcapped with carbamate groups (SC‐OnC4 and SC‐OtC4) formed magnetically alignable bicelles over unprecedentedly wide ranges of conditions, in terms of temperature (from 21–23 to >90 °C), lipid/surfactant ratio (from 5 to 8), total lipid content (5–20 wt %), and lipid type [DMPC, 1,2‐dilauroyl‐sn‐glycero‐3‐phosphatidylcholine (DLPC), or 1‐palmitoyl‐2‐oleoyl‐sn‐glycero‐3‐phosphatidylcholine (POPC)]. In conjunction with appropriate phospholipids, the carbamate‐endcapped surfactants afforded unique bicelles, characterized by exceptional thermal stabilities (from 0 to >90 °C), biomimetic lipid compositions (DMPC/POPC=25:75 to 50:50), and extremely large 2H quadrupole splittings (up to 71 Hz).
Additive‐Free Transparent Triarylamine‐Based Polymeric Hole‐Transport Materials for Stable Perovskite Solar Cells
Authors: Matsui Taisuke , Petrikyte Ieva , Malinauskas Tadas , Domanski Konrad , Daskeviciene Maryte , Steponaitis Matas , Gratia Paul , Tress Wolfgang , Correa‐Baena Juan‐Pablo , Abate Antonio , Hagfeldt Anders , Grätzel Michael , Nazeeruddin Mohammad Khaja , Getautis Vytautas , Saliba Michael 
Published: August 2016

AbstractTriarylamine‐based polymers with different functional groups were synthetized as hole‐transport materials (HTMs) for perovskite solar cells (PSCs). The novel materials enabled efficient PSCs without the use of chemical doping (or additives) to enhance charge transport. Devices employing poly(triarylamine) with methylphenylethenyl functional groups (V873) showed a power conversion efficiency of 12.3 %, whereas widely used additive‐free poly[bis(4‐phenyl)(2,4,6‐trimethylphenyl)amine] (PTAA) demonstrated 10.8 %. Notably, devices with V873 enabled stable PSCs under 1 sun illumination at maximum power point tracking for approximately 40 h at room temperature, and in the dark under elevated temperature (85 °C) for more than 140 h. This is in stark contrast to additive‐containing devices, which degrade significantly within the same time frame. The results present remarkable progress towards stable PSC under real working conditions and industrial stress tests.
Oxidative Direct Arylation Polymerization Using Oxygen as the Sole Oxidant: Facile, Green Access to Bithiazole‐Based Polymers
Authors: Guo Qiang , Wu Di , You Jingsong 
Published: August 2016

AbstractThe most appealing oxidant, molecular oxygen, is employed for the first time as the sole oxidant in the transition metal‐catalyzed oxidative direct arylation polymerization (C−H/C−H‐type DArP), which eliminates by‐product formation of stoichiometric metal salts except for water . Compared to conventional approaches, other than the avoidance of an end‐capping procedure, the current protocol is remarkably advanced in the aspect of eco‐friendliness, step‐ and cost‐economy, and, of special significance, the purity of polymer products. As illustrative examples, six 5,5′‐bithiazole‐based polymers are synthesized using this new method, demonstrating higher number‐average molecular weight (Mn up to 33 700) in better yields (up to 93 %) through only one step. The evolution of C−H/C−H‐type DArP from heavy metal salts to O2 alone as the oxidant could solve the problem of metal residues in polymers, which is considered harmful to the performance of devices.
Facile Preparation of Flavinium Organocatalysts
Authors: Arakawa Yukihiro , Oonishi Takahiro , Kohda Takahiro , Minagawa Keiji , Imada Yasushi 
Published: August 2016

AbstractWe developed a safe, simple, inexpensive, and environmentally benign method for preparing N(5)‐ethylated flavinium organocatalysts without using hazardous reagents or inert conditions as previously required. 5‐Ethyl‐3‐methyllumiflavinium cation was prepared from its reduced form by NaNO2‐free aerobic oxidation, which was subsequently extracted onto commercial cation‐exchange resins under NaClO4‐free conditions. The resulting resin‐immobilized flavinium salts were found to be effective organocatalysts for aerobic oxidation reactions.