bluuebunny/crossref_metadata_2025 huggingface dataset:
Prevent cervical cancer by screening with reliable human papillomavirus detection and genotyping
Authors: Ge Shichao , Gong Bo , Cai Xushan , Yang Xiaoer , Gan Xiaowei , Tong Xinghai , Li Haichuan , Zhu Meijuan , Yang Fengyun , Zhou Hongrong , Hong Guofan
Published: July 2012

The incidence of cervical cancer is expected to rise sharply in China. A reliable routine human papillomavirus (HPV) detection and genotyping test to be supplemented by the limited Papanicolaou cytology facilities is urgently needed to help identify the patients with cervical precancer for preventive interventions. To this end, we evaluated a nested polymerase chain reaction (PCR) protocol for detection of HPV L1 gene DNA in cervicovaginal cells. The PCR amplicons were genotyped by direct DNA sequencing. In parallel, split samples were subjected to a Digene HC2 HPV test which has been widely used for “cervical cancer risk” screen. Of the 1826 specimens, 1655 contained sufficient materials for analysis and 657 were truly negative. PCR/DNA sequencing showed 674 infected by a single high‐risk HPV, 188 by a single low‐risk HPV, and 136 by multiple HPV genotypes with up to five HPV genotypes in one specimen. In comparison, the HC2 test classified 713 specimens as infected by high‐risk HPV, and 942 as negative for HPV infections. The high‐risk HC2 test correctly detected 388 (57.6%) of the 674 high‐risk HPV isolates in clinical specimens, mislabeled 88 (46.8%) of the 188 low‐risk HPV isolates as high‐risk genotypes, and classified 180 (27.4%) of the 657 “true‐negative” samples as being infected by high‐risk HPV. It was found to cross‐react with 20 low‐risk HPV genotypes. We conclude that nested PCR detection of HPV followed by short target DNA sequencing can be used for screening and genotyping to formulate a paradigm in clinical management of HPV‐related disorders in a rapidly developing economy.
Looking at the Cost: Using Flow Analysis to Assess and Improve Chemical Production Processes
Authors: Bode A. , Bürkle J. , Hoffner B. , Wisniewski T.
Published: July 2012

Identifying process alternatives to reduce the cost of product manufacturing is a key objective in process development and optimization. This article starts out by presenting the fundamental principles of flow‐based analysis methods. Material and energy flow analysis, with cost flow added, is then applied to chemical process development. An example shows that the method of charging cost to the flows that exit the production steps influences the recognizability of the cost reduction options. A more thorough analysis and understanding would be beneficial as a basis for identifying best‐practice recommendations. For industrial use, the suitability of existing cost flow analysis tools could be improved by enabling the use of a variety of allocation methods, data exchange with standard tools in process engineering, and improved user interfaces.
Direct Oxidative Coupling of Arenes with Olefins by Rh‐Catalyzed CH Activation in Air: Observation of a Strong Cooperation of the Acid
Authors: Zheng Lu , Wang Jianhui
Published: July 2012

A [{RhCl(cod)}2]/CCl3COOH system was developed for the oxidative coupling of non‐chelate‐assisted arenes with olefins in the presence of catalytic amounts of Cu(OAc)2⋅H2O as a co‐oxidant and oxygen as the terminal oxidant. The acid was an indispensable component in this system and played a very important role in the coupling reaction. This catalytic system was applied to the direct oxidative coupling of a series of arenes and olefins and the corresponding products were afforded in high yields with special chemo‐ and regioselectivity. This reaction provides an atom‐efficient route to vinylarenes, which are widely used in various fine chemicals.
Structure‐Directing Agents for the Synthesis of TiO2‐Based Drug‐Delivery Systems
Authors: Ghedini Elena , Nichele Valentina , Signoretto Michela , Cerrato Giuseppina
Published: July 2012

A series of titanium oxides was prepared by using a surfactant‐template method (STM) and used as a carrier for the sustained release of ibuprofen, which was chosen as a model drug. This STM provides an efficient route to TiO2 matrices with both high surface area (when compared with those that were obtained by using traditional synthetic approaches) and well‐defined mesoporous textures. Some parameters of the synthetic procedure were varied: pH value, surfactant, and thermal treatment. The physicochemical nature of the surface carriers were investigated by means of N2‐physisorption measurements and FTIR spectroscopy. The effect of the amount of drug on the release kinetics was also investigated. The drug delivery was evaluated in vitro in four different physiological solutions (that simulated the gastrointestinal tract) to analyze the behavior of the TiO2‐based systems if they were to be formulated as oral DDSs. Our optimized approach is a good alternative to the classical methods that are used to prepare efficient TiO2‐based drug‐delivery systems.
ChemInform Abstract: Chemical Modeling of Mixed Occupations and Site Preferences in Anisotropic Crystal Structures: Case of Complex Intermetallic Borides.
Authors: Deringer Volker L. , Goerens Christian , Esters Marco , Dronskowski Richard , Fokwa Boniface P. T.
Published: July 2012

Ti1.6Os1.4RuB2 and its isotypical ternary derivative Ti1.6Os2.4B2 are characterized by DFT calculations.
ChemInform Abstract: Crystal Chemistry of Melilite [CaLa]2[Ga]2[Ga2O7]2: A Five Dimensional Solid Electrolyte.
Authors: Wei Fengxia , Baikie Tom , An Tao , Kloc Christian , Wei Jun , White Tim
Published: July 2012

Single crystals of the title compound are prepared in an optical floating zone furnace from a stoichiometric mixture of La2O3, CaCO3, and Ga2O3.
ChemInform Abstract: High‐Pressure Investigation of Li2MnSiO4 and Li2CoSiO4 Electrode Materials for Lithium‐Ion Batteries.
Authors: Santamaria‐Perez D. , Amador U. , Tortajada J. , Dominko R. , Arroyo‐de Dompablo M. E.
Published: July 2012

The structural degradation of Li2MSiO4 (M: Mn, Co) cathode materials upon lithium removal is inherent to the distorted hexagonal oxygen packing of the known polymorphs, where M ions are constrained to occupy tetrahedral sites.
ChemInform Abstract: First Structural Characterization of Neutral, Base‐Stabilized Group 15‐Pentaazides: Single Crystal X‐Ray Structures of dmap‐As(N3)5 and dmap‐Sb(N3)5.
Authors: Lyhs Benjamin , Blaeser Dieter , Woelper Christoph , Schulz Stephan , Jansen Georg
Published: July 2012

The synthesis of compounds (IIIa, b) demonstrates that base‐stabilization is suitable for the kinetic stabilization of highly explosive covalent main group polyazides.
ChemInform Abstract: Synthesis of a Water‐Soluble Cationic Chiral Diamine Ligand Bearing a Diguanidinium and Application in Asymmetric Transfer Hydrogenation.
Authors: Tang Yuanfu , Li Xuefeng , Lian Chunxia , Zhu Jin , Deng Jingen
Published: July 2012

The rhodium complex prepared in situ from the guanidinium ligand GUA is successfully applied in the transfer hydrogenation of prochiral ketones and imines in neat water.
ChemInform Abstract: Chiral Bicyclic [2.2.2] Octadiene Ligands for Rh‐Catalyzed Catalytic Asymmetric Conjugate Additions to Acyclic Enones: A Quantitative Structure—Property Relationship.
Authors: Luo Yunfei , Berry Neil G. , Carnell Andrew J.
Published: July 2012

The chiral bicyclic diene ligand shown appears to be the most effective one with respect to yield and enantioselectivity among 18 bicylic ligands studied.
ChemInform Abstract: Practical Biocatalytic Desymmetrization of meso‐N‐Heterocyclic Dicarboxamides and Their Application in the Construction of Aza‐Sugar Containing Nucleoside Analogues.
Authors: Chen Peng , Gao Ming , Wang De‐Xian , Zhao Liang , Wang Mei‐Xiang
Published: July 2012

The reaction provides an efficient method for the preparation of enantiomerically pure carbamoyl‐substituted heterocyclic amino acid derivatives (III), (V) as well as (VI).
ChemInform Abstract: An Unexpected Disproportional Reaction of 2H‐Azirines Giving (1E,3Z)‐2‐Aza‐1,3‐dienes and Aromatic Nitriles in the Presence of Nickel Catalysts.
Authors: Okamoto Kazuhiro , Mashida Ayano , Watanabe Masahito , Ohe Kouichi
Published: July 2012

Diarylaziridines (I) unexpectedly undergo Ni‐catalyzed disproportionation to afford azabutadienes (II) and benzonitriles.
ChemInform Abstract: One‐Pot Synthesis of Useful Heterocycles in Medicinal Chemistry Using a Cascade Strategy.
Authors: Wu Guiyong , Yin Weiyu , Shen Hong C. , Huang Yong
Published: July 2012

The Claisen reaction of arylacetic acids (I) with esters (II) is accompanied by a spontaneous decarboxylation to afford ketones (III).
ChemInform Abstract: Difluoro(phenylchalcogen)methylation of Aldehydes, Ketones, and Imines with S‐, Se‐, and Te‐Containing Reagents PhXCF2H (X: S, Se, Te).
Authors: Hu Mingyou , Wang Fei , Zhao Yanchuan , He Zhengbiao , Zhang Wei , Hu Jinbo
Published: July 2012

The relative reactivity of sulfur‐, selenium‐, and tellurium‐containing (phenylchalcogen)difluoromethylation reagents towards aldehydes, ketones, and imines is investigated.
ChemInform Abstract: Well‐Defined (N‐Heterocyclic Carbene)—Ag(I) Complexes as Catalysts for A3 Reactions.
Authors: Chen Ming‐Tsz , Landers Brant , Navarro Oscar
Published: July 2012

A general method for the A3 coupling of unactivated alkyl and aryl aldehydes in open air, in technical grade MeOH, and without any purification of the coupling partners is described with in very short reaction times.
ChemInform Abstract: Direct Amination of γ‐Halo‐β‐ketoesters with Anilines.
Authors: Zhang Yinan , Silverman Richard B.
Published: July 2012

A simple method allows the preparation of γ‐amino‐β‐ketoesters.
ChemInform Abstract: α,α‐Difluoro‐α‐phenylsulfanyl‐α‐trimethylsilylme thane as “·CF2‐” Synthetic Building Block for the Preparation of gem‐Difluoromethylenated Cyclopentanols.
Authors: Peewasan Krisana , Kuhakarn Chutima , Soorukram Darunee , Tuchinda Patoomratana , Reutrakul Vichai , Pohmakotr Manat
Published: July 2012

The pathway to gem‐difluoro cyclopentanols (IV) and (V) involves sequential fluoride‐catalyzed addition of difluoro(phenylsulfanyl)trimethylsilylmethane (II) to homoallylic ketones (I) and subsequent intramolecular radical cyclization.
ChemInform Abstract: Cationic Pd(II)‐Catalyzed Highly Enantioselective Arylative Cyclization of Alkyne‐Tethered Enals or Enones Initiated by Carbopalladation of Alkynes with Arylboronic Acids.
Authors: Shen Kun , Han Xiuling , Lu Xiyan
Published: July 2012

Optimized conditions are developed for the title reaction which proceeds through a Pd catalytic cycle without the necessity of a redox system.
ChemInform Abstract: Access to “Friedel—Crafts‐Restricted” tert‐Alkyl Aromatics by Activation/Methylation of Tertiary Benzylic Alcohols.
Authors: Hartsel Joshua A. , Craft Derek T. , Chen Qiao‐Hong , Ma Ming , Carlier Paul R.
Published: July 2012

Treatment of tertiary benzylic alcohols with SOCl2 or HCl followed by reaction with AlMe3 or AlEt3 allows access to various tert‐alkyl benzenes.
ChemInform Abstract: Green, Mild and Efficient Bromination of Aromatic Compounds by HBr Promoted by trans‐3,5‐Dihydroperoxy‐3,5‐dimethyl‐1,2‐dioxolane in Water as a Solvent.
Authors: Khosravi Kaveh , Kazemi Samira
Published: July 2012

Selective monobromination as well as di‐ or tribromination of a variety of phenols and anilines is achieved with PED.
ChemInform Abstract: O‐Acylation of Substituted Phenols with Various Alkanoyl Chlorides under Phase‐Transfer Catalyst Conditions.
Authors: Simion Alina Marieta , Hashimoto Iwao , Mitoma Yoshiharu , Egashira Naoyoshi , Simion Cristian
Published: July 2012

The title method is rapid, extremely effective and superior to previously described procedures.
ChemInform Abstract: Catalyst‐Free Synthesis of α‐Aminoacyl‐amides via N,N′‐Bis(phenylmethylidene)phenylmethanediamine as Imine Surrogate in Ugi Multicomponent Reaction.
Authors: Alizadeh Abdolali , Mokhtari Javad
Published: July 2012

Advantages of the title procedure are the ready availability of the starting materials, the mild conditions and the easy work‐up.
ChemInform Abstract: N‐Tosylcarboxamide as a Transformable Directing Group for Pd‐Catalyzed C—H ortho‐Arylation.
Authors: Peron Florent , Fossey Christine , Cailly Thomas , Fabis Frederic
Published: July 2012

It is demonstrated that the N‐tosylcarboxamide group allows the efficient coupling of the ortho arene position to offer a variety of functionalized biaryls.
ChemInform Abstract: Mechanically Activated Synthesis of (E)‐Stilbene Derivatives by High‐Speed Ball Milling.
Authors: Zhu Xingyi , Liu Jun , Chen Tao , Su Weike
Published: July 2012

The efficient and simple synthesis of (E)‐stilbene derivatives occurs under neat conditions with low catalyst loading providing a practical alternative to known procedures.
ChemInform Abstract: Pd(II)/Broensted Acid Catalyzed Enantioselective Allylic C—H Activation for the Synthesis of Spirocyclic Rings.
Authors: Chai Zhuo , Rainey Trevor J.
Published: July 2012

In most cases the starting material is recovered up to 30 %.
ChemInform Abstract: A Simple, Efficient and Green Procedure for the Synthesis of Bis‐indolyl Methanes in 1,1,1,3,3,3‐Hexafluoro‐2‐propanol.
Authors: Khaksar Samad , Talesh Saeed Mohammadzadeh
Published: July 2012

Condensation of aldehydes (II) with indoles (I) and (VII) provides the bis‐indolyl methanes (III) and (VIII), resp., in high yields without formation of any side products.
ChemInform Abstract: Copper‐Catalyzed Arylation of Indolin‐2,3‐ones with Arylboronic Acids.
Authors: Zhang Jilei , Chen Jiuxi , Ding Jinchang , Liu Miaochang , Wu Huayue
Published: July 2012

The new protocol shows broad functional group tolerance and uses an inexpensive ligand.
ChemInform Abstract: Copper(I)‐Catalyzed, One‐Pot Synthesis of Multisubstituted Indoles from 2‐Iodoanilines and Ethyl Buta‐2,3‐dienoate.
Authors: Wang Xianxue , Liu Jin , Guo Han , Ma Chao , Gao Xiai , Zhou Kang , Huang Guosheng
Published: July 2012

The reaction of a broad spectrum of iodoanilines with title ester (II) and some analogues allows the access to the synthetically and biologically important indole skeleton under mild conditions.
ChemInform Abstract: A Palladium‐Catalyzed One‐Pot Procedure for the Regioselective Dimerization and Cyanation of Indoles.
Authors: Kianmehr Ebrahim , Ghanbari Mohammad , Faghih Nasser , Rominger Frank
Published: July 2012

The procedure affords 3‐cyanated bisindoles of type (III)/(IV).
ChemInform Abstract: Synthesis of Novel 2,2‐Disubstituted Naphthodioxoles via an Unprecedented Reaction.
Authors: Kumar Satish , Pallvi Pallvi , Chadha Shally , Dham Sumita , Hundal Tanya , Kapoor Kamal K.
Published: July 2012

Base promoted reaction of 2,3‐dihydroxynaphthalene (I) with 2,3‐dibromocarbonyl compounds (II) gives 2,2‐disubstituted naphthodioxoles (III) rather than naphthodioxins.
ChemInform Abstract: Efficient Synthesis of 4‐Phosphinoyl‐4,5,6,7‐tetrahydro‐2H‐indazol‐3‐ylamines.
Authors: Jelaiel Nourchaine , Comoy Corinne , Fernette Brigitte , Efrit Mohamed Lofti , Fort Yves
Published: July 2012

The title compounds are prepared in a three‐step sequence which involves nucleophilic addition of hydrazines to β‐ketothiamides as the key step.
ChemInform Abstract: Ugi/Robinson—Gabriel Reactions Toward the Synthesis of 2,4,5‐Trisubstituted Oxazoles.
Authors: Shaw Arthur Y. , Xu Zhigang , Hulme Christopher
Published: July 2012

A two‐step sequence which involves Ugi four‐component reaction is followed by acid‐mediated debenzylation/cyclization of the resulting products (V) or (X).
ChemInform Abstract: Divergent Synthesis of Benzo[d]thiazoles by PIFA‐Mediated Cyclization of β‐Oxo Thioamides.
Authors: Huang Peng , Fu Xiaolan , Liang Yongju , Zhang Rui , Dong Dewen
Published: July 2012

A mild and facile synthesis of the title compounds from readily available starting materials is presented.
ChemInform Abstract: Synthesis of Novel 2‐Mercapto Benzothiazole and 1,2,3‐Triazole Based Bis‐Heterocycles: Their Antiinflammatory and Antinociceptive Activities.
Authors: Shafi Syed , Alam Mohammad Mahboob , Mulakayala Naveen , Mulakayala Chaitanya , Vanaja G. , Kalle Arunasree M. , Pallu Reddanna , Alam M. S.
Published: July 2012

A library of novel bis‐heterocycles (III) encompassing 2‐mercapto benzothiazole and 1,2,3‐triazoles are synthesized using click chemistry approach.
ChemInform Abstract: Manganese(III) Acetate Mediated Free‐Radical Phosphonylation of Flavones and Coumarins.
Authors: Zhou Peng , Jiang Yao‐Jia , Zou Jian‐Ping , Zhang Wei
Published: July 2012

Phosphoryl radicals, generated by oxidation of diethyl phosphate with Mn(III) acetate, react selectively at the 3‐position to give products of biological interest.
ChemInform Abstract: A Catalytic Asymmetric Reaction Involving Enolizable Anhydrides.
Authors: Cornaggia Claudio , Manoni Francesco , Torrente Esther , Tallon Sean , Connon Stephen J.
Published: July 2012

The enolizable anhydride (I) can be coupled with various aromatic aldehydes under conditions A) to produce mainly trans‐configurated derivatives of type (IV) after esterification.
ChemInform Abstract: Microwave‐Assisted Chemoselective Reaction: A Divergent Synthesis of Pyrazolopyridine Derivatives with Different Substituted Patterns.
Authors: Wang Shu‐Liang , Liu Yin‐Ping , Xu Bi‐Hui , Wang Xing‐Hang , Jiang Bo , Tu Shu‐Jiang
Published: July 2012

The heterocyclization process affords different products by controlling the conditions.
ChemInform Abstract: Synthesis and Evaluation of Anticancer Activity of Some Novel 6‐Aryl‐2‐(p‐sulfamylphenyl)‐pyridazin‐3(2H)‐ones.
Authors: Rathish I. G. , Javed Kalim , Ahmad Shamim , Bano Sameena , Alam M. S. , Akhter Mymoona , Pillai K. K. , Ovais Syed , Samim Mohammed
Published: July 2012

Novel pyridazones (III) bearing a benzenesulfonamide moiety are synthesized and evaluated for their anticancer activity toward human cancer cell lines.
ChemInform Abstract: Synthesis of Bromo‐, Boryl‐, and Stannyl‐Functionalized 1,2‐Bis(trimethylsilyl)benzenes via Diels—Alder or C—H Activation Reactions.
Authors: Reus Christian , Liu Nai‐Wei , Bolte Michael , Lerner Hans‐Wolfram , Wagner Matthias
Published: July 2012

The title compounds undergo derivatization and Pd‐catalyzed cross‐coupling to afford arenes like (IXa) and (XI).
ChemInform Abstract: Spherical Ordered Mesoporous Carbon Nanoparticles with High Porosity for Lithium—Sulfur Batteries.
Authors: Schuster Joerg , He Guang , Mandlmeier Benjamin , Yim Taeeun , Lee Kyu Tae , Bein Thomas , Nazar Linda F.
Published: July 2012

Spherical ordered mesoporous nanoparticles (300 nm in diameter) are prepared by casting poly(methyl methacrylate) spheres with a silica precursor solution to form a silica inverse opal.
ChemInform Abstract: Hydrogen Atom Storage upon Z‐Class Borane Ligand Functions: An Alternative Approach to Ligand Cooperation
Authors: Owen Gareth R.
Published: July 2012

Review: 69 refs.
ChemInform Abstract: Recent Advances in the Asymmetric Synthesis of α‐(Trifluoromethyl)‐Containing α‐Amino Acids
Authors: Acena Jose Luis , Sorochinsky Alexander E. , Soloshonok Vadim A.
Published: July 2012

Review: about 50 refs.
ChemInform Abstract: Atom‐Economical C2 + N1 Aziridination: Progress Towards Catalytic Intermolecular Reactions Using Alkenes and Aryl Azides
Authors: Jenkins David M.
Published: July 2012

Review: ca. 50 refs.
ChemInform Abstract: Asymmetric Total Synthesis of the Epothilone Sagopilone — From Research to Development
Authors: Klar Ulrich , Platzek Johannes
Published: July 2012

Review: ca. 50 refs.
ChemInform Abstract: Improved Dissolution Behavior of Lipophilic Drugs by Solid Dispersions: The Production Process as Starting Point for Formulation Considerations
Authors: Srinarong Parinda , de Waard Hans , Frijlink Henderik W. , Hinrichs Wouter L. J.
Published: July 2012

Review: 143 refs.
ChemInform Abstract: Supramolecular Complexation for Environmental Control
Authors: Albelda M. Teresa , Frias Juan C. , Garcia‐Espana Enrique , Schneider Hans‐Joerg
Published: July 2012

Review: ca. 100 refs.
ChemInform Abstract: Supramolecular Concepts and New Techniques in Mechanochemistry: Cocrystals, Cages, Rotaxanes, Open Metal—Organic Frameworks
Authors: Friscic Tomislav
Published: July 2012

Review: 72 refs.
ChemInform Abstract: Halogen Bonding in Solution
Authors: Erdelyi Mate
Published: July 2012

Review: 89 refs.
Energetic Evaluation of the Feeding‐in of Hydrogen into the Natural Gas Distribution System
Authors: Müller Karsten , Geng Jin , Völkl Johannes , Arlt Wolfgang
Published: July 2012

Der zunehmende Ausbau erneuerbarer Energien erfordert einen raschen Aufbau chemischer Energiespeicher. Die Einspeisung von regenerativ erzeugtem Wasserstoff ins Erdgasnetz stellt eine Option hierfür dar. Eine thermodynamische Analyse zeigt, dass die Einspeisung ins Erdgasnetz verglichen mit anderen chemischen Speichertechnologien einen guten Gesamtwirkungsgrad aufweist. Aufgrund der beschränkten Aufnahmefähigkeit des Erdgasnetzes sind die erreichbaren Speicherkapazitäten zwar nicht ausreichend, um einen vollständigen Umstieg auf erneuerbare Energien zu ermöglichen, als Teil eines Maßnahmenbündels kann die Einspeisung aber übergangsweise einen Beitrag leisten.
Coupled finite difference and boundary element methods for fluid flow through a vessel with multibranches in tumours
Authors: Sun Qiang , Wu Guo Xiong
Published: July 2012

A mathematical model and a numerical solution procedure are developed to simulate flow field through a 3D permeable vessel with multibranches embedded in a solid tumour. The model is based on Poisseuille's law for the description of the flow through the vessels, Darcy's law for the fluid field inside the tumour interstitium, and Starling's law for the flux transmitted across the vascular walls. The solution procedure is based on a coupled method, in which the finite difference method is used for the flow in the vessels and the boundary element method is used for the flow in the tumour. When vessels meet each other at a junction, the pressure continuity and mass conservation are imposed at the junction. Three typical representative structures within the tumour vasculature, symmetrical dichotomous branching, asymmetrical bifurcation with uneven radius of daughter vessels and trifurcation, are investigated in detail as case studies. These results have demonstrated the features of tumour flow environment by the pressure distributions and flow velocity field. Copyright © 2012 John Wiley & Sons, Ltd.
Reclaiming the energy of a schedule: models and algorithms
Authors: Aupy Guillaume , Benoit Anne , Dufossé Fanny , Robert Yves
Published: July 2012

We consider a task graph to be executed on a set of processors. We assume that the mapping is given, say by an ordered list of tasks to execute on each processor, and we aim at optimizing the energy consumption while enforcing a prescribed bound on the execution time. Although it is not possible to change the allocation of a task, it is possible to change its speed. Rather than using a local approach such as backfilling, we consider the problem as a whole and study the impact of several speed variation models on its complexity. For continuous speeds, we give a closed‐form formula for trees and series–parallel graphs, and we cast the problem into a geometric programming problem for general directed acyclic graphs. We show that the classical dynamic voltage and frequency scaling (DVFS) model with discrete modes leads to an NP‐complete problem, even if the modes are regularly distributed (an important particular case in practice, which we analyze as the incremental model). On the contrary, the Vdd‐hopping model that allows to switch between different supply voltages (VDD) while executing a task leads to a polynomial solution. Finally, we provide an approximation algorithm for the incremental model, which we extend for the general DVFS model. Copyright © 2012 John Wiley & Sons, Ltd.
Role of Amine Structure on Carbon Dioxide Adsorption from Ultradilute Gas Streams such as Ambient Air
Authors: Didas Stephanie A. , Kulkarni Ambarish R. , Sholl David S. , Jones Christopher W.
Published: July 2012

A fundamental study on the adsorption properties of primary, secondary, and tertiary amine materials is used to evaluate what amine type(s) are best suited for ultradilute CO2 capture applications. A series of comparable materials comprised of primary, secondary, or tertiary amines ligated to a mesoporous silica support via a propyl linker are used to systematically assess the role of amine type. Both CO2 and water adsorption isotherms are presented for these materials in the range relevant to CO2 capture from ambient air and it is demonstrated that primary amines are the best candidates for CO2 capture from air. Primary amines possess both the highest amine efficiency for CO2 adsorption as well as enhanced water affinity compared to other amine types or the bare silica support. The results suggest that the rational design of amine adsorbents for the extraction of CO2 from ambient air should focus on adsorbents rich in primary amines.
One‐Step Hydrotreatment of Vegetable Oil to Produce High Quality Diesel‐Range Alkanes
Authors: Wang Congxin , Tian Zhijian , Wang Lei , Xu Renshun , Liu Qianhe , Qu Wei , Ma Huaijun , Wang Bingchun
Published: July 2012

A one‐step hydrotreatment of vegetable oil combining deoxygenation and isomerization to directly produce low cloud point, high quality diesel is devised. The Pt/zeolite bifunctional catalysts prepared by using SAPO‐11 and ZSM‐22 zeolites as supports are used in this process. Catalytic reactions are conducted in a fixed‐bed reactor under a hydrogen atmosphere. Over the bifunctional catalyst, 100 % conversion of soybean oil is obtained at 357 °C, 4 MPa, and 1 h−1, and 80 % organic liquid yield is achieved, which is close to the maximum theoretical liquid yield. In the organic products, the alkanes selectivity is 100 % with an i‐alkanes selectivity above 63 %. NH3‐temperature programmed desorption (TPD), pyridine IR spectroscopy, and other characterization techniques are used to study the effect of the support acidity on the reaction pathway. Over the Pt/zeolite bifunctional catalyst with less strong Lewis acid sites, the reaction proceeds via the decarboxylation plus decarbonylation pathway. This one‐step method provides a new strategy to produce low cloud point, high quality diesel from biomass feedstock in a more economic and attractive way.
Metal(IV) Complexes [M(LN,O,S)2]n (M = Ru, Os) of a Redox‐Active o‐Amidophenolate Ligand (LN,O,S)2– with Coordinating Thioether Appendix
Authors: Hübner Ralph , Sarkar Biprajit , Fiedler Jan , Záliš Stanislav , Kaim Wolfgang
Published: July 2012

Complexes [M(LN,O,S)2] [M = Ru, Os; (LN,O,S)2– = 4,6‐di‐tert‐butyl(2‐methylthiophenylamido)‐o‐phenolate] were obtained and structurally characterized as metal(IV) complexes with mer‐configured tridentate ligands. Two reversible oxidations and one (Os) or two (Ru) reversible reductions were investigated by EPR and UV/Vis/NIR spectroelectrochemistry. The first reduction leads to EPR‐silent MIII species, whereas the oxidation produces iminosemiquinone complexes with ligand‐centered spin and small‐metal participation at the singly occupied MO. Absorptions in the visible and near‐IR region are assigned with the help of time‐dependent (TD)‐DFT calculations.
Flexible Mono‐ and Bis‐tetraazamacrocyclic Complexes of Copper and Nickel Stabilizing Different Oxidation States
Authors: Domagała Sławomir , Małecka Joanna , Michałowicz Aleksandra , Mames Iwona , Kamieński Bohdan , Woźny Mateusz , Bilewicz Renata , Korybut‐Daszkiewicz Bohdan , Woźniak Krzysztof
Published: July 2012

The synthesis and structural properties of new mono‐ and bis‐macrocyclic cyclidene complexes of copper(II) andnickel(II) are presented. The compounds with aliphatic ligands are flexible enough to stabilize metal centers in the three oxidation states +1, +2, and +3. All the electron‐transfer processes in the 16‐membered mono‐ and binuclear macrocyclic complexes of copper(II) and nickel(II) were fast and reversible. Two polymorphic forms of the 16‐membered mononuclear complex of nickel(II) were isolated in the solid state and characterized. The 16‐membered macrocyclic complexes show both U‐ and Z‐shape conformations. The deviation of the macrocyclic ligand from planarity affects the electrochemical properties of the complexes and leads to stabilization of different oxidation states of the Cu and Ni metal centers. Substitution of the exocyclic nitrogen atoms with a second alkyl group increases the deviation from planarity and induces rotation of the functional groups at the meso position relative to the macrocyclic ring. In the bis‐macrocyclic complexes, the electron‐donating properties are improved and the formal potential of the metal(II)/metal(III) system is less positive with increasing linker length between the macrocyclic units. The acceptor properties of the metal(II) complexes are weaker, the formal potential of the metal(II)/metal(I) couple being shifted to more negative values.
Water‐Soluble Derivatives of Octanuclear Iron–Oxido–Pyrazolato Complexes – an Experimental and Computational Study
Authors: Das Soma , Chakraborty Indranil , Skachkov Dmitry , Ahmadi Majid , Ishikawa Yasuyuki , Baran Peter , Raptis Raphael G.
Published: July 2012

Two water‐soluble iron–pyrazolato complexes (compounds 3 and 4), [Fe8], have been prepared by introducing twelve hydroxyalkyl groups to the periphery of the approximately spherical octanuclear molecule. They are contrasted with their two organosoluble chloroalkyl analogues (compounds 1 and 2). All four complexes were characterized in solution by 1H NMR and electrospray ionization mass spectrometry. The one‐electron‐reduction product of water‐soluble 3, [Fe8]–, was structurally characterized by single‐crystal X‐ray diffraction analysis. In aqueous media, the four terminal Fe–Cl bonds of [Fe8] are partially hydrolyzed, and the resulting chlorido–aqua–hydroxido species form supramolecular nanoscale aggregates, as determined by dynamic light scattering and electron microscopy. Preliminary computational studies with DFT methods were employed to model the H‐bonding interactions controlling the competing solvation and aggregation processes.
How Can f‐Block Monocations Behave as Monocations of d‐Block Transition Metals?
Authors: Quemet Alexandre , Brennetot Rene , Salpin Jean‐Yves , Cimas Alvaro , Marsden Colin , Tortajada Jeanine , Vitorge Pierre
Published: July 2012

The electronic structures of LnNH+ species are studied by DFT (B3LYP) quantum calculations for the Ln = La, Eu and Gd 4f‐block elements (lanthanides). Ln≡N triple bonds of essentially d character are formed for La and Gd, which explains why La+ and Gd+ behave like ions of d‐block transition metals, as experimentally evidenced by mass spectrometry, and why the Ln+ reactivity is correlated with its electron‐promotion energy: the present theoretical study is a support to such a correlation and qualitative knowledge. The Ln+ + NH3 → LnNH3+ → transition state → HLn=NH2+ → transition state → Ln≡NH+ + H2 reaction pathway is calculated. The formation of H–Ln=NH2+ corresponds to the formation of new covalent bonds associated with more electron pairing and corresponding lowering of the spin multiplicity–spin crossing reaction. It is in this step that low electron‐promotion energy is required to promote a 4f electron into a 5d orbital as is typical for La+ and Gd+. A similar geometry, bonding and electronic configuration are calculated for NpNH+ – an actinide complex observed by mass spectrometry – with higher participation of 5f orbitals (20 % and 25 % for the σ and π bonds, respectively) as compared to the 4f orbitals (3 % and 8 %) of GdNH+: Gd+ and Np+ are the only lanthanide and actinide monocations with one s‐ and one d‐valence electrons in their ground states.
A Modular Synthesis of Polysubstituted Indolizines
Authors: Kucukdisli Murat , Opatz Till
Published: July 2012

The N‐alkylation of pyridines with cyanohydrin triflates or α‐halonitriles furnishes 1‐(1‐cyanoalkyl)pyridinium salts that can react with nitroolefins under basic conditions to furnish polysubstituted indolizines. Overall, the indolizine core can be constructed from a pyridine, two aldehydes, and a nitroalkane, and no undesired functional groups remain in the products. When bromoacetonitrile was used for the N‐alkylation, indolizine‐3‐carbonitriles were obtained instead. The pyridine component may be replaced by other azines, giving rise to related heterocyclic systems.
Total Synthesis of Gabosines
Authors: Mac Dinh Hung , Chandrasekhar Srivari , Grée René
Published: July 2012

This review reports on the total synthesis of gabosines, a family of secondary metabolites containing trihydroxylated cyclohexanone or cyclohexenone cores. Analysis of the different stategies used to prepare these natural products and their stereoisomers has been carried out with special attention paid to the methods employed for the formation of the carbocyclic ring. The different methods are compared in a table, and a discussion of future directions of research in this area is presented.
Synthesis of Flavones and γ‐Benzopyranones Using Mild Sonogashira Coupling and 18‐Crown‐6 Ether Mediated 6‐endo Cyclization
Authors: Chuang Da‐Wei , El‐Shazly Mohamed , Balaji D. Barve , Chung Yu‐Ming , Chang Fang‐Rong , Wu Yang‐Chang
Published: July 2012

An efficient method for the synthesis of flavones and γ‐benzopyranones has been developed utilizing a mild Sonogashira coupling and 18‐crown‐6 ether mediated 6‐endo cyclization of o‐alkynoylphenyl acetates. By using this strategy, flavones and γ‐benzopyranones bearing electron‐donating groups, halogens, and simple alkyl substituents were synthesized in satisfactory yields.
Water absorption and retention of porous ceramics cosintered from waste diatomite and catalyst
Authors: Lin Kae‐Long , Lee Tzen‐Chin , Chang Jen‐Chieh , Lan Ju‐Ying
Published: July 2012

This study examines potential waste diatomite and catalyst reuse to prepare water absorption and retain porous ceramics. The operating conditions are constant pressure (5 MPa), sintering temperature (1000–1270°C), sintering time (2 h), waste diatomite containing waste catalyst at different proportions (0–20%), respectively. The porous ceramic samples containing waste catalyst show low thermal conductivity properties (0.278–0.349 W/mK), probably owing to the more pores than those in the concrete (1.458 W/mK). Water release (t1/2 value) by the porous ceramic samples is decelerated by porous ceramic samples containing waste catalyst, due to the synergy effect of high water absorption by the waste catalyst and better than in the foamed glass material (4 h). Porous ceramic samples containing waste catalyst is highly promising for use in water absorption and retention applications. © 2012 American Institute of Chemical Engineers Environ Prog, 32: 640–648, 2013
Assumptions Regarding Vocational Counseling
Authors: Dolliver Robert H. , Nelson Richard E.
Published: July 2012

Vocational counseling interviews involve the client and counselor in viewing each other, as the term inter‐view indicates. As counseling begins, counselor and client view each other's assumptions about the nature of counseling processes and outcomes. Clients have assumptions about the kind of help they need to make occupational choices, what they can expect of counselors, what they can expect from any tests used, what they may be asked to do, and what will occur in the total process. Counselors need to understand the kinds of results clients expect from vocational counseling. Many assumptions, when held by either clients or counselors, lead to client (and possibly counselor) dissatisfaction with counseling because the assumptions build false anticipations for the client. Essentially, both clients and counselors often expect more definite outcomes and less effort from each party than is reasonable. This paper is written to promote counselors' reflections on their own and their clients' vocational counseling assumptions.
Genotoxicity evaluation for single‐walled carbon nanotubes in a battery of in vitro and in vivo assays
Authors: Ema Makoto , Imamura Tadashi , Suzuki Hiroshi , Kobayashi Norihiro , Naya Masato , Nakanishi Junko
Published: July 2012

The genotoxicity of single‐walled carbon nanotubes (SWCNTs) was determined using a battery of genotoxicity assays, comprising a bacterial reverse mutation test, an in vitro mammalian chromosomal aberration test and a mammalian erythrocytes micronucleus test. SWCNTs had no mutagenicity in S. typhimurium TA98, TA100, TA1535 or TA1537, or in E. coli WP2uvrA, in the absence or presence of metabolic activation. SWCNTs did not increase the number of structural or numerical chromosomal aberrations after short‐term or continuous exposure. In the micronucleus test using CD‐1 mice, SWCNTs did not affect the proportion of immature erythrocytes, the total proportion of erythrocytes or the number of micronuclei in immature erythrocytes. SWCNTs appear not to pose a genotoxic risk. Copyright © 2012 John Wiley & Sons, Ltd.
Copper‐mediated reduction of 2‐[18F]fluoroethyl azide to 2‐[18F]fluoroethylamine
Authors: Glaser Matthias , Årstad Erik , Gaeta Alessandra , Nairne James , Trigg William , Robins Edward G.
Published: July 2012

18F‐labelled fluoroalkylamines are attractive reagents for the preparation of positron emission tomography tracers containing amine, amide, and N‐heterocyclic moieties. Herein, we report that 2‐[18F]fluoroethylamine can be obtained from 2‐[18F]fluoroethyl azide by reduction with elemental copper under acidic conditions. Azide to amine reduction was achieved in near quantitative analytical yields within 30 min by heating a solution of 2‐[18F]fluoroethyl azide in the presence of copper wire and aqueous trifluoroacetic acid. Subsequent reaction of 2‐[18F]fluoroethylamine with benzoyl chloride in the presence of triethylamine provided N‐[18F]fluoroethyl benzamide in 63% decay‐corrected radiochemical yield from 2‐[18F]fluoroethyl azide. The utility of the Cu(0)/H+ azide reduction method was further exemplified by preparation of the potential GABAA tracer 9H‐β‐carboline N‐2‐[18F]fluoroethylamide, which was obtained in 46% decay‐corrected radiochemical yield by reaction of 2‐[18F]fluoroethylamine with the corresponding 9H‐β‐carboline pentafluorophenyl ester. Copyright © 2012 John Wiley & Sons, Ltd.
Quantification and remote detection of nitro explosives by helium plasma ionization mass spectrometry (HePI‐MS) on a modified atmospheric pressure source designed for electrospray ionization
Authors: Yang Zhihua , Pavlov Julius , Attygalle Athula B.
Published: July 2012

Helium Plasma Ionization (HePI) generates gaseous negative ions upon exposure of vapors emanating from organic nitro compounds. A simple adaptation converts any electrospray ionization source to a HePI source by passing helium through the sample delivery metal capillary held at a negative potential. Compared with the demands of other He‐requiring ambient pressure ionization sources, the consumption of helium by the HePI source is minimal (20–30 ml/min). Quantification experiments conducted by exposing solid deposits to a HePI source revealed that 1 ng of 2,4,6‐trinitrotoluene (TNT) on a filter paper (about 0.01 ng/mm2) could be detected by this method. When vapor emanating from a 1,3,5‐trinitroperhydro‐1,3,5‐triazine (RDX) sample was subjected to helium plasma ionization mass spectrometry (HePI‐MS), a peak was observed at m/z 268 for (RDX●NO2)−. This facile formation of NO2− adducts was noted without the need of any extra additives as dopants. Quantitative evaluations showed RDX detection by HePI‐MS to be linear over at least three orders of magnitude. TNT samples placed even 5 m away from the source were detected when the sample headspace vapor was swept by a stream of argon or nitrogen and delivered to the helium plasma ion source via a metal tube. Among the tubing materials investigated, stainless steel showed the best performance for sample delivery. A system with a copper tube, and air as the carrier gas, for example, failed to deliver any detectable amount of TNT to the source. In fact, passing over hot copper appears to be a practical way of removing TNT or other nitroaromatics from ambient air. Copyright © 2012 John Wiley & Sons, Ltd.
An implicit LU‐SGS spectral volume method for the moment models in device simulations III: accuracy enhancement using the LDG2 flux formulation for non‐uniform grids
Authors: Kannan Ravi
Published: July 2012

The LDG2 viscous flux formulation was recently developed by Kannan and Wang for the spectral volume setting. The LDG2 scheme is a variant of the more popular LDG formulation and retains the attractive features of the latter. In addition, it also displays higher degree of symmetry and accuracy than the LDG approach and has a milder stability constraint than the original formulation. In this paper, the third in a series, the accuracy of the high‐order spectral volume method for the moment models in device simulations is enhanced by using the LDG2 formulation for discretizing the second derivative diffusive fluxes. More specifically, the emphasis is on showing the efficacy of the new formulation, when used in a domain discretized with highly non‐uniform grids. Unlike the penalty formulations such as the interior penalty and the Bassi and Rebay 2 (BR2) schemes, the LDG2 formulation requires no length‐based penalizing terms and is compact. This eliminates problems associated with obtaining a right length scale when the grid sizes are varying rapidly. A n+–n–n+ diode was assumed for simulation purposes. The results obtained by solving the steady state hydrodynamic models and the energy transport models are compared with the existing LDG, penalty, and the BR2 results. The new formulation always yields more accurate solutions than the ones that used the LDG formulation. It also displays (i) higher fidelity than the BR2 formulations and (ii) comparable fidelity to the penalty formulation when the grids are highly non‐uniform. The LDG2 formulation is compact and hence can be easily parallelized. In general, the numerical results are very promising and indicate that the new diffusive flux formulation is suited better than the existing formulations when the grids are non‐uniform. Copyright © 2012 John Wiley & Sons, Ltd.
Implementation of subject‐specific collagen architecture of cartilage into a 2D computational model of a knee joint—data from the osteoarthritis initiative (OAI)
Authors: Räsänen Lasse P. , Mononen Mika E. , Nieminen Miika T. , Lammentausta Eveliina , Jurvelin Jukka S. , Korhonen Rami K. ,   OAI Investigators
Published: July 2012

A subject‐specific collagen architecture of cartilage, obtained from T2 mapping of 3.0 T magnetic resonance imaging (MRI; data from the Osteoarthritis Initiative), was implemented into a 2D finite element model of a knee joint with fibril‐reinforced poroviscoelastic cartilage properties. For comparison, we created two models with alternative collagen architectures, addressing the potential inaccuracies caused by the nonoptimal estimation of the collagen architecture from MRI. Also two models with constant depth‐dependent zone thicknesses obtained from literature were created. The mechanical behavior of the models were analyzed and compared under axial impact loading of 846N. Compared to the model with patient‐specific collagen architecture, the cartilage model without tangentially oriented collagen fibrils in the superficial zone showed up to 69% decrease in maximum principal stress and fibril strain and 35% and 13% increase in maximum principal strain and pore pressure, respectively, in the superficial layers of the cartilage. The model with increased thickness for the superficial and middle zones, as obtained from the literature, demonstrated at most 73% increase in stress, 143% increase in fibril strain, and 26% and 23% decrease in strain and pore pressure, respectively, in the intermediate cartilage. The present results demonstrate that the computational model of a knee joint with the collagen architecture of cartilage estimated from patient‐specific MRI or literature lead to different stress and strain distributions. The findings also suggest that minor errors in the analysis of collagen architecture from MRI, for example due to the analysis method or MRI resolution, can lead to alterations in knee joint stresses and strains. © 2012 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 31:10–22, 2012
Gemstones and noble metals adorning the sceptre of the Faculty of Science of Charles University in Prague: integrated analysis by Raman and XRF handheld instruments
Authors: Petrová Z. , Jehlička J. , Čapoun T. , Hanus R. , Trojek T. , Goliáš V.
Published: July 2012

A commonly marketed handheld Raman spectrometer showed excellent possibilities in being used as a key instrument for unambiguous identification of gemstones mounted in the sceptre of the Faculty of Science of Charles University in Prague from the mid‐20s of the 20th century. Numerous SiO2 forms including chalcedonies intermixed with moganites (e.g. moss agates and carnelians), amethysts, citrines as well as garnets (pyrope–almandines) were identified. The estimation of the garnet type was based on obtained Raman parameters. The individual minerals constituting the lapis lazulis could not be discerned because of very high fluorescence they exhibited in the fingerprint region of the Raman spectrum, nevertheless the positions of the observed peaks in the 1000–2000 cm–1 area were in very good agreement with the values of commercially available lapis lazuli pigment. The noble metals of the sceptre were studied by means of X‐ray fluorescence analysis, which confirmed the presence of silver alloys and gilding. The comparison of silver alloys' semiquantitative analysis with the expected fineness, denoted by the hallmarks, indicated silvering. This has been later confirmed by the newly discovered restoration documentation. Portable handheld Raman and X‐ray fluorescence instruments represent an ideal tool for studying historical artefacts, where an in situ investigation in museums or similar sites is obligatory. Copyright © 2012 John Wiley & Sons, Ltd.
Fractional CO2 laser resurfacing for atrophic acne scars: A randomized controlled trial with blinded response evaluation
Authors: Hedelund Lene , Haak Christina S. , Togsverd‐Bo Katrine , Bogh Morten K. , Bjerring Peter , Hædersdal Merete
Published: July 2012

Background

The treatment of acne scars with fractional CO2 lasers is gaining increasing impact, but has so far not been compared side‐by‐side to untreated control skin.

Objective

In a randomized controlled study to examine efficacy and adverse effects of fractional CO2 laser resurfacing for atrophic acne scars compared to no treatment.

Methods

Patients (n = 13) with atrophic acne scars in two intra‐individual areas of similar sizes and appearances were randomized to (i) three monthly fractional CO2 laser treatments (MedArt 610; 12–14 W, 48–56 mJ/pulse, 13% density) and (ii) no treatment. Blinded on‐site evaluations were performed by three physicians on 10‐point scales. Endpoints were change in scar texture and atrophy, adverse effects, and patient satisfaction.

Results

Preoperatively, acne scars appeared with moderate to severe uneven texture (6.15 ± 1.23) and atrophy (5.72 ± 1.45) in both interventional and non‐interventional control sites, P = 1. Postoperatively, lower scores of scar texture and atrophy were obtained at 1 month (scar texture 4.31 ± 1.33, P < 0.0001; atrophy 4.08 ± 1.38, P < 0.0001), at 3 months (scar texture 4.26 ± 1.97, P < 0.0001; atrophy 3.97 ± 2.08, P < 0.0001), and at 6 months (scar texture 3.89 ± 1.7, P < 0.0001; atrophy 3.56 ± 1.76, P < 0.0001). Patients were satisfied with treatments and evaluated scar texture to be mild or moderately improved. Adverse effects were minor.

Conclusions

In this single‐blinded randomized controlled trial we demonstrated that moderate to severe atrophic acne scars can be safely improved by ablative fractional CO2 laser resurfacing. The use of higher energy levels might have improved the results and possibly also induced significant adverse effects. Lasers Surg. Med. 44: 447–452, 2012. © Wiley Periodicals, Inc.