bluuebunny/crossref_metadata_2025 huggingface dataset:
Mechanically Interlocked Single‐Wall Carbon Nanotubes
Authors: de Juan Alberto , Pouillon Yann , Ruiz‐González Luisa , Torres‐Pardo Almudena , Casado Santiago , Martín Nazario , Rubio Ángel , Pérez Emilio M.
Published: April 2014

Extensive research has been devoted to the chemical manipulation of carbon nanotubes. The attachment of molecular fragments through covalent‐bond formation produces kinetically stable products, but implies the saturation of some of the CC double bonds of the nanotubes. Supramolecular modification maintains the structure of the SWNTs but yields labile species. Herein, we present a strategy for the synthesis of mechanically interlocked derivatives of SWNTs (MINTs). In the key rotaxane‐forming step, we employed macrocycle precursors equipped with two π‐extended tetrathiafulvalene SWNT recognition units and terminated with bisalkenes that were closed around the nanotubes through ring‐closing metathesis (RCM). The mechanically interlocked nature of the derivatives was probed by analytical, spectroscopic, and microscopic techniques, as well as by appropriate control experiments. Individual macrocycles were observed by HR STEM to circumscribe the nanotubes.
Boron Perturbed Click Reactions Prompt Aromatic CH Activations
Authors: Winkelhaus Daniel , Stephan Douglas W.
Published: April 2014

The reaction of boron alkynes and boron azides leads to rare N3BC heterocycles resulting from aromatic CH activation of benzene and toluene. While subsequent treatment with PMe3 gave the PB adduct with the exocyclic boron, reaction with PtBu3 effected deprotonation of the heterocycle to give the corresponding phosphonium salt.
Elucidation of the Structure of Organic Solutions in Solvent Extraction by Combining Molecular Dynamics and X‐ray Scattering
Authors: Ferru Geoffroy , Gomes Rodrigues Donatien , Berthon Laurence , Diat Olivier , Bauduin Pierre , Guilbaud Philippe
Published: April 2014

Knowledge of the supramolecular structure of the organic phase containing amphiphilic ligand molecules is mandatory for full comprehension of ionic separation during solvent extraction. Existing structural models are based on simple geometric aggregates, but no consensus exists on the interaction potentials. Herein, we show that molecular dynamics crossed with scattering techniques offers key insight into the complex fluid involving weak interactions without any long‐range ordering. Two systems containing mono‐ or diamide extractants in heptane and contacted with an aqueous phase were selected as examples to demonstrate the advantages of coupling the two approaches for furthering fundamental studies on solvent extraction.
Three‐Dimensional Protein Networks Assembled by Two‐Photon Activation
Authors: Gatterdam Volker , Ramadass Radhan , Stoess Tatjana , Fichte Manuela A. H. , Wachtveitl Josef , Heckel Alexander , Tampé Robert
Published: April 2014

Spatial and temporal control over chemical and biological processes plays a key role in life and material sciences. Here we synthesized a two‐photon‐activatable glutathione (GSH) to trigger the interaction with glutathione S‐transferase (GST) by light at superior spatiotemporal resolution. The compound shows fast and well‐confined photoconversion into the bioactive GSH, which is free to interact with GST‐tagged proteins. The GSH/GST interaction can be phototriggered, changing its affinity over several orders of magnitude into the nanomolar range. Multiplexed three‐dimensional (3D) protein networks are simultaneously generated in situ through two‐photon fs‐pulsed laser‐scanning excitation. The two‐photon activation facilitates the three‐dimensional assembly of protein structures in real time at hitherto unseen resolution in time and space, thus opening up new applications far beyond the presented examples.
Flow‐Through Synthesis on Teflon‐Patterned Paper To Produce Peptide Arrays for Cell‐Based Assays
Authors: Deiss Frédérique , Matochko Wadim L. , Govindasamy Natasha , Lin Edith Y. , Derda Ratmir
Published: April 2014

A simple method is described for the patterned deposition of Teflon on paper to create an integrated platform for parallel organic synthesis and cell‐based assays. Solvent‐repelling barriers made of Teflon‐impregnated paper confine organic solvents to specific zones of the patterned array and allow for 96 parallel flow‐through syntheses on paper. The confinement and flow‐through mixing significantly improves the peptide yield and simplifies the automation of this synthesis. The synthesis of 100 peptides ranging from 7 to 14 amino acids in length gave over 60 % purity for the majority of the peptides (>95 % yield per coupling/deprotection cycle). The resulting peptide arrays were used in cell‐based screening to identify 14 potent bioactive peptides that support the adhesion or proliferation of breast cancer cells in a 3D environment. In the future, this technology could be used for the screening of more complex phenotypic responses, such as cell migration or differentiation.
Tuning Al2O3Surface with SnO2to Prepare Improved Supports for Pd for CO Oxidation
Authors: Wang Xiang , Tian Jin Shu , Zheng Yu Hua , Xu Xiang Lan , Liu Wen Ming , Fang Xiu Zhong
Published: April 2014

SnO2/Al2O3supports with different SnO2loadings were prepared by using a deposition–precipitation method and characterized by using N2and CO adsorption–desorption, XRD, H2temperature‐programmed reduction, and X‐ray photoelectron spectroscopy techniques. SnO2dispersed finely on the Al2O3surface with a capacity of 0.172 mmol 100 m−2, which equals 6.4 % SnO2loading. Below this loading, no crystalline SnO2can be detected owing to the formation of the sub‐monolayer‐ or monolayer‐dispersed SnO2phase. Crystalline SnO2can be observed only if the SnO2loading reaches 9 %. With use of these SnO2/Al2O3supports, all prepared Pd/SnO2/Al2O3catalysts demonstrate increased activity compared to Pd/SnO2and Pd/Al2O3owing to the presence of more active oxygen species on SnO2/Al2O3supports as well as their higher surface areas, which improve Pd dispersion. This result indicates that with SnO2/Al2O3supports, less amount of Pd can be used to obtain catalysts with competitive performance.
Synthesis and Solid‐State Structures of a Tetrathiafulvalene‐Conjugated Bistetracene
Authors: Yamashita Masataka , Kuzuhara Daiki , Aratani Naoki , Yamada Hiroko
Published: April 2014

A tetrathiafulvalene (TTF)‐conjugated bistetracene was synthesized and characterized in the molecular electronic structures based on the spectroscopic measurements and the single‐crystal X‐ray diffraction analysis. UV/Vis absorption and electrochemical measurements of 5 revealed the considerable electronic communication between two tetracenedithiole units by through‐bond and/or through‐space interactions. The difference in the crystal‐packing structures of 5, showing polymorphism, results in a variety of intermolecular electronic‐coupling pattern. Of these, the π‐stacking structure of 5 A gave a large transfer integral of HOMOs (97 meV), which value is beyond hexacene and rubrene, thus, quite beneficial to achieve the high hole mobility.
Experimental and Theoretical Studies on Arene‐Bridged Metal–Metal‐Bonded Dimolybdenum Complexes
Authors: Carrasco Mario , Curado Natalia , Álvarez Eleuterio , Maya Celia , Peloso Riccardo , Poveda Manuel L. , Rodríguez Amor , Ruiz Eliseo , Álvarez Santiago , Carmona Ernesto
Published: April 2014

The bis(hydride) dimolybdenum complex, [Mo2(H)2{HC(N‐2,6‐iPr2C6H3)2}2(thf)2], 2, which possesses a quadruply bonded Mo2II core, undergoes light‐induced (365 nm) reductive elimination of H2 and arene coordination in benzene and toluene solutions, with formation of the MoI2 complexes [Mo2{HC(N‐2,6‐iPr2C6H3)2}2(arene)], 3⋅C6H6 and 3⋅C6H5Me, respectively. The analogous C6H5OMe, p‐C6H4Me2, C6H5F, and p‐C6H4F2 derivatives have also been prepared by thermal or photochemical methods, which nevertheless employ different Mo2 complex precursors. X‐ray crystallography and solution NMR studies demonstrate that the molecule of the arene bridges the molybdenum atoms of the MoI2 core, coordinating to each in an η2 fashion. In solution, the arene rotates fast on the NMR timescale around the Mo2‐arene axis. For the substituted aromatic hydrocarbons, the NMR data are consistent with the existence of a major rotamer in which the metal atoms are coordinated to the more electron‐rich CC bonds.
ChemInform Abstract: The Mixed‐Metal Tris(disulfide) Thiophosphate, KNb1.77Ta0.23PS10.
Authors: Lee Yoonjeong , Yoon Woojin , Yun Hoseop
Published: April 2014

The title compound is prepared by solid state reaction of Nb, Ta, P, and S (1:1:1:10) in a KCl flux (evacuated silica tube, 1073 K, 72 h, cooling to 473 K at a rate of 6 K/h, quenching).
ChemInform Abstract: Synthesis, Crystal Structure and Electronic Properties of the New Iron Selenide Ba9Fe4Se16.
Authors: Berthebaud David , Preethi Meher K. R. S. , Pelloquin Denis , Maignan Antoine
Published: April 2014

The new title compound is prepared from the elements (silica tube, 700 °C, 2 d) and characterized by powder XRD, TEM, and magnetic, resistivity, and dielectric measurements.
ChemInform Abstract: Synthesis, Structure, and Optical Properties of a Series of Quaternary Oxides, K2Ba(MO4)2 (M = Cr, Mo, W).
Authors: Chance W. Michael , zur Loye Hans‐Conrad
Published: April 2014

Single crystals of the title compounds are prepared from MoO3, WO3, or K2CrO4, and KOH and water, or KOH, NaOH, and water as hydroxide‐based hydrofluxes (autoclave, 230 °C, 12 h).
ChemInform Abstract: Mixed Close‐Packed Cobalt Molybdenum Nitrides as Non‐noble Metal Electrocatalysts for the Hydrogen Evolution Reaction.
Authors: Cao Bingfei , Veith Gabriel M. , Neuefeind Joerg C. , Adzic Radoslav R. , Khalifah Peter G.
Published: April 2014

Co0.6Mo1.4N2 is synthesized by annealing CoMoO4 at 750 °C for 12 h under flowing NH3 followed by treatment at 400 °C for 1 h under flowing NH3.
ChemInform Abstract: Synergistic Lewis Base and Anion‐Binding Catalysis for the Enantioselective Vinylogous Addition of Deconjugated Butenolides to Allenoates.
Authors: Kumar Vikas , Mukherjee Santanu
Published: April 2014

An enantioselective vinylogous umpolung addition of deconjugated butenolides (I) and (IV) to allenoates (II) is achieved for the first time with the help of synergistic combination of an achiral phosphine and a chiral squaramide.
ChemInform Abstract: Direct Catalytic Asymmetric Addition of Acetonitrile to N‐Thiophosphinoylimines.
Authors: Kawato Yuji , Kumagai Naoya , Shibasaki Masakatsu
Published: April 2014

Soft Lewis acid‐hard Broensted base cooperative catalysis to activate both acetonitrile (II) and phosphinoylimine (I) is found to be crucial to promote the elusive C—C bond‐forming reaction in an enantioselective fashion.
ChemInform Abstract: Asymmetric Organocatalytic Strecker‐Type Reactions of Aliphatic N,N‐Dialkylhydrazones.
Authors: Martinez‐Munoz Aurora , Monge David , Martin‐Zamora Eloisa , Marques‐Lopez Eugenia , Alvarez Eleuterio , Fernandez Rosario , Lassaletta Jose M.
Published: April 2014

N,N‐Dialkylhydrazones (I) are subjected to a Strecker‐type reaction using TmsCN (II) as the cyanide source.
ChemInform Abstract: Palladium‐Catalyzed Synthesis of Benzofurans and Coumarins from Phenols and Olefins.
Authors: Sharma Upendra , Naveen Togati , Maji Arun , Manna Srimanta , Maiti Debabrata
Published: April 2014

The palladium‐catalyzed synthesis of benzofurans and coumarins by reacting phenols and unactivated olefins is described.
ChemInform Abstract: Pd‐Catalyzed Allylic Alkylation of Dienyl Carbonates with Nitromethane with High C‐5 Regioselectivity.
Authors: Yang Xiao‐Fei , Li Xiao‐Hui , Ding Chang‐Hua , Xu Chao‐Fan , Dai Li‐Xin , Hou Xue‐Long
Published: April 2014

The investigation reveals that the structure of the ligands as well as the steric effect of the substrate are crucial factors in determining the regiochemical outcome of the reaction.
ChemInform Abstract: Sodium Carbonate Mediated Regioselective Synthesis of Novel N‐(Hydroxyalkyl)cinnamamides.
Authors: Garg Parul , Milton Marilyn Daisy
Published: April 2014

A direct and efficient amidation of cinnamic methyl esters with aminoalcohols is developed in the presence of sodium carbonate as the base.
ChemInform Abstract: Synthesis of β‐Ketonitriles, α,β‐Alkynones and Biscabinols from Esters Using tert‐Butoxide‐Assisted C(=O) (i.e., Acyl—C) Coupling under Ambient Conditions.
Authors: Kim Bo Ram , Lee Hyung‐Geun , Kang Seung‐Beom , Jung Kwang‐Ju , Sung Gi Hyeon , Kim Jeum‐Jong , Lee Sang‐Gyeong , Yoon Yong‐Jin
Published: April 2014

A rapid, simple, and mild method for the metal‐free coupling reaction of esters with benzyl cyanides or acetylenes to give the title compounds is developed.
ChemInform Abstract: Sulfoxide‐to‐Sulfilimine Conversions: Use of Modified Burgess‐Type Reagents.
Authors: Hendriks Christine M. M. , Lamers Philip , Engel Julien , Bolm Carsten
Published: April 2014

Compound (I) represents a new type of manageable Burgess reagent able to directly convert sulfoxides into sulfilimines.
ChemInform Abstract: Pd Nanoparticle‐Silica Nanotubes (Pd@SNTs) as an Efficient Catalyst for Suzuki—Miyaura Coupling and sp2 C—H Arylation in Water.
Authors: Park Ginam , Lee Sanghee , Son Sang Jun , Shin Seunghoon
Published: April 2014

Pd‐nanoparticles deposited inside silica nanotubes efficiently catalyze cross coupling reactions of aryl halide (II) and thiazoles (IV) with arylboronic acids in water.
ChemInform Abstract: Recyclable Fluorous Organocatalysts Promoted Three‐Component Reactions of Pyruvate, Aldehyde and Amine at Room Temperature.
Authors: Qian Jin‐long , Yi Wen‐bin , Cai Chun
Published: April 2014

A new fluorous carbothioate acts as a catalyst in the synthesis of pyrrolones via cyclocondensation of aldehydes, pyruvate, and amines.
ChemInform Abstract: Synthesis of Indole Alkaloids Arsindoline A, Arsindoline B and Their Analogues in Low Melting Mixture.
Authors: Jella Rama Raju , Nagarajan Rajagopal
Published: April 2014

The low melting mixture of L‐tartaric acid and dimethyl urea acts as catalyst as well as solvent in the reaction of aldehydes and indoles.
ChemInform Abstract: A Visible‐Light‐Mediated Synthesis of Carbazoles.
Authors: Hernandez‐Perez Augusto C. , Collins Shawn K.
Published: April 2014

The photoredox oxidation to N‐aryl‐ and N‐alkyl‐bearing carbazoles utilizing continuous flow, visible light, and an in situ formed Cu‐based sensitizer is reported.
ChemInform Abstract: Facile Method for 1,3‐Dipolar Cycloaddition Reaction of Azomethine Ylides: Highly Stereoselective Synthesis of Substituted Pyrrolidine Derivatives.
Authors: Yavuz Serkan , Oezkan Hamdi , Tok Guelcin , Disli Ali
Published: April 2014

Et2Zn‐catalyzed, solvent‐free 1,3‐dipolar cycloaddition of azomethine ylides, derived from aldehydes (I) and glycine ester (II), with N‐methylmaleimides gives pyrrolopyrrolidine derivatives (IV) with high endo‐selectivity.
ChemInform Abstract: Triphenylamine—Benzimidazole Derivatives: Synthesis, Excited‐State Characterization, and DFT Studies.
Authors: Pina Joao , Seixas de Melo J. Sergio , Batista Rosa M. F. , Costa Susana P. G. , Raposo M. Manuela M.
Published: April 2014

The high thermal stable triphenylamine benzimidazoles show strong fluorescence.
ChemInform Abstract: Visible‐Light‐Triggered Oxidative C—H Aryloxylation of Phenolic Amidines; Photocatalytic Preparation of 2‐Aminobenzoxazoles.
Authors: Srivastava Vishnu P. , Yadav Lal Dhar S.
Published: April 2014

The intramolecular cyclization of phenolic amidines proceeds in the presence of a ruthenium photoredox catalyst and air as terminal oxidant to give 2‐aminobenzoxazoles.
ChemInform Abstract: One‐Pot Synthesis of Pyridines from 3‐Aza‐1,5‐enynes.
Authors: Xin Xiaoyi , Wang Dongping , Li Xincheng , Wan Boshun
Published: April 2014

A convenient one‐pot method allows the conversion of 3‐aza‐1,5‐enynes into pyridines via sequential aza‐Claisen rearrangement, 6π‐electrocyclization and elimination of aryl sulfinic acid.
ChemInform Abstract: A Facile Synthesis of 5‐Amino‐[1,2,3]triazolo[5,1‐a]isoquinoline Derivatives Through Copper‐Catalyzed Cascade Reactions.
Authors: Chen Yunfeng , Zhou Shilei , Ma Shan , Liu Wenqian , Pan Zhiquan , Shi Xaodong
Published: April 2014

The first synthesis of title compounds (III) using a 1,2,3‐triazole building block is reported.
ChemInform Abstract: Diastereoselective Synthesis of Dispirooxindoline Fused [1,3]Oxazines via Diels—Alder Reaction of Functionalized 1,2‐Dihydropyridines with (E)‐1,3‐Dihydro‐3‐phenacylidene‐2H‐indol‐2‐ones.
Authors: Sun Jing , Gong Hui , Yan Chao‐Guo
Published: April 2014

A simple protocol is presented for the title Diels—Alder reaction that proceeds with high regio‐ and diastereoselectivity.
ChemInform Abstract: First I2—K2CO3‐Promoted Sequential C—N and C—O Bond Forming Approach for One‐Pot Synthesis of 1,4‐Benzoxazines.
Authors: Singh Sunil K. , Bajpai Anil K. , Saini Rajesh
Published: April 2014

The synthesis of benzoxazines (III) and (V) proceeds via in situ imine formation followed by intramolecular ring transformation cascades.
ChemInform Abstract: Phosphine‐Catalyzed [3 + 2] Cycloaddition of Morita—Baylis—Hillman Carbonates with Sulfamate‐Derived Cyclic Imines.
Authors: Zhang Lei , Yu Hao , Yang Zhilin , Liu Honglei , Li Zhen , Guo Junhong , Xiao Yumei , Guo Hongchao
Published: April 2014

The title reaction affords sulfamate‐fused dihydropyrroles (III) and (VI) in moderate to good yields.
ChemInform Abstract: Green Synthesis and Biological Evaluation of New Di‐α‐Aminophosphonate Derivatives as Cytotoxic Agents.
Authors: Rao Kunda Uma Maheswara , Namkoong Sim , Yu Hwan‐Chul , Park Junsoo , Chung Chan‐Moon , Oh Se Young
Published: April 2014

Title compounds (IV) are obtained by an one‐pot three‐component reaction under ultrasonic irradiation.
ChemInform Abstract: Novel Bicyclic Derivatives of 1,3‐Selenazine.
Authors: Proshin A. N. , Serkov I. V. , Lermontov A. S. , Shevtsova E. F. , Neganova M. E. , Bachurin S. O.
Published: April 2014

New bicyclic derivatives (IV) and (VI) can neither scavenge radicals nor affect the peroxide oxidation of lipids in rat brain homogenates.
ChemInform Abstract: H‐Bonding Activation in Highly Regioselective Acetylation of Diols.
Authors: Zhou Yixuan , Rahm Martin , Wu Bin , Zhang Xiaoling , Ren Bo , Dong Hai
Published: April 2014

The regioselective acetylation of partially protected carbohydrates and diols is presented.
ChemInform Abstract: Oxidative Cyclizations, the Synthesis of Aryl‐Substituted C‐Glycosides, and the Role of the Second Electron Transfer Step.
Authors: Smith Jake A. , Moeller Kevin D.
Published: April 2014

Anodic oxidation reactions are used to synthesize aryl‐substituted C‐glycosides.
ChemInform Abstract: Synthesis of Leptosin, a Glycoside Isolated from Manuka Honey.
Authors: Aitken Harry R. M. , Johannes Manuel , Loomes Kerry M. , Brimble Margaret A.
Published: April 2014

The first synthesis of leptosin (I) starting from D‐glucose in eight linear steps is presented.
ChemInform Abstract: An Unusual Glycosylation Product from a Partially Protected Fucosyl Donor under Silver Triflate Activation Conditions.
Authors: Daly Robin , Scanlan Eoin M.
Published: April 2014

The partially protected fucosyl donor (I) is activated in the presence of primary alcohols (II) to give unexpected difucoside products (III) exclusively.
ChemInform Abstract: Enantiodivergent Synthesis of the Quinolizidine Poison Frog Alkaloid 195C.
Authors: Wang Xu , Li Jie , Saporito Ralph A. , Toyooka Naoki
Published: April 2014

The first chiral synthesis of compound (I) and its enantiomer is reported.
ChemInform Abstract: Investigation of Electronic and Magnetic Properties of Antiferromagnetic GdSb System by First Principle and Series Expansions Calculations
Authors: Masrour R. , Hlil E. K. , Hamedoun M. , Benyoussef A.
Published: April 2014

Review: 25 refs.
ChemInform Abstract: Pulmonary Drugs and Genes Delivery Systems for Lung Disease Treatment
Authors: Xu Caina , Tian Huayu , Chen Xuesi
Published: April 2014

Review: 113 refs.
ChemInform Abstract: Purification of Enantiomeric Mixtures in Enantioselective Synthesis: Overlooked Errors and Scientific Basis of Separation in Achiral Environment
Authors: Martens Juergen , Bhushan Ravi
Published: April 2014

Review: 55 refs.
ChemInform Abstract: Recent Advances in the Synthesis of Chitooligosaccharides and Congeners
Authors: Yang You , Yu Biao
Published: April 2014

Review: [138 refs.
ChemInform Abstract: Enantioselective Methodologies Using N‐Carbamoyl‐imines
Authors: Vesely Jan , Rios Ramon
Published: April 2014

Review: 153 refs.
ChemInform Abstract: A Review of Catalysts for the Electroreduction of Carbon Dioxide to Produce Low‐Carbon Fuels
Authors: Qiao Jinli , Liu Yuyu , Hong Feng , Zhang Jiujun
Published: April 2014

Review: 392 refs.
ChemInform Abstract: Construction of Heterocyclic Structures by Trivalent Cerium Salts Promoted Bond Forming Reactions
Authors: Properzi Roberta , Marcantoni Enrico
Published: April 2014

Review: 50 refs.
ChemInform Abstract: P,N Ligands in Asymmetric Catalysis
Authors: Carroll Michael P. , Guiry Patrick J.
Published: April 2014

Review: 50 refs.
ChemInform Abstract: Double Carbometallation of Alkynes: An Efficient Strategy for the Construction of Polycycles
Authors: Luo Yong , Pan Xiaolin , Yu Xingxin , Wu Jie
Published: April 2014

Review: 46 refs.
ChemInform Abstract: C=N‐Containing Azaarenes as Activating Groups in Enantioselective Catalysis
Authors: Best Daniel , Lam Hon Wai
Published: April 2014

Review: [67 refs.
ChemInform Abstract: Synthesis of DNA/RNA and Their Analogs via Phosphoramidite and H‐Phosphonate Chemistries
Authors: Roy Subhadeep , Caruthers Marvin
Published: April 2014

Review: 49 refs.
ChemInform Abstract: Metal—Organic Frameworks as Biomimetic Catalysts
Authors: Gu Zhi‐Yuan , Park Jihye , Raiff Aaron , Wei Zhangwen , Zhou Hong‐Cai
Published: April 2014

Review: <50 refs.
Review of the Prospective Prediction of the 2014 Yutian Ms7.3 Earthquake in Xinjiang and Analysis of its Postseismic Trend
Authors: Si‐Qing QIN , Lei XUE , Pei LI , Guo‐Liang LI
Published: April 2014

Based on the brittle failure theory of multiple locked patches in a seismogenic fault system and the associated prediction method developed by us, we have released a medium‐ and long‐term prediction of future strong earthquakes in the Yutian seismic zone of Xinjiang, including the magnitude, location, critical Benioff strain, and focal depth. Comparison shows that these parameters are almost identical with the Yutian Ms7.3 event in Xinjiang on 12 February 2014, which indicates that our previous prediction is credible. Meanwhile, our analysis suggest that the most immediate cause leading to Yutian Ms7.3 earthquake is attributed to the Yutian‐Cele ML 6.6 earthquake swarm in 2008.
Fluorine‐Containing 6,7‐Dialkoxybiaryl‐Based Inhibitors for Phosphodiesterase 10 A: Synthesis and in vitro Evaluation of Inhibitory Potency, Selectivity, and Metabolism
Authors: Schwan Gregor , Barbar Asskar Ghadir , Höfgen Norbert , Kubicova Lenka , Funke Uta , Egerland Ute , Zahn Michael , Nieber Karen , Scheunemann Matthias , Sträter Norbert , Brust Peter , Briel Detlef
Published: April 2014

Based on the potent phosphodiesterase 10 A (PDE10A) inhibitor PQ‐10, we synthesized 32 derivatives to determine relationships between their molecular structure and binding properties. Their roles as potential positron emission tomography (PET) ligands were evaluated, as well as their inhibitory potency toward PDE10A and other PDEs, and their metabolic stability was determined in vitro. According to our findings, halo‐alkyl substituents at position 2 of the quinazoline moiety and/or halo‐alkyloxy substituents at positions 6 or 7 affect not only the compounds′ affinity, but also their selectivity toward PDE10A. As a result of substituting the methoxy group for a monofluoroethoxy or difluoroethoxy group at position 6 of the quinazoline ring, the selectivity for PDE10A over PDE3A increased. The same result was obtained by 6,7‐difluoride substitution on the quinoxaline moiety. Finally, fluorinated compounds (R)‐7‐(fluoromethoxy)‐6‐methoxy‐4‐(3‐(quinoxaline‐2‐yloxy)pyrrolidine‐1‐yl)quinazoline (16 a), 19 a–d, (R)‐tert‐butyl‐3‐(6‐fluoroquinoxalin‐2‐yloxy)pyrrolidine‐1‐carboxylate (29), and 35 (IC50 PDE10A 11–65 nM) showed the highest inhibitory potential. Further, fluoroethoxy substitution at position 7 of the quinazoline ring improved metabolic stability over that of the lead structure PQ‐10.
The Discovery of Potent Nonstructural Protein 5A (NS5A) Inhibitors with a Unique Resistance Profile—Part 1
Authors: Tran Thien Duc , Wakenhut Florian , Pickford Chris , Shaw Stephen , Westby Mike , Smith‐Burchnell Caroline , Watson Lesa , Paradowski Michael , Milbank Jared , Brimage Rebecca A. , Halstead Rebecca , Glen Rebecca , Wilson Craig P. , Adam Fiona , Hay Duncan , Chiva Jean‐Yves , Nichols Carly , Blakemore David C. , Gardner Iain , Dayal Satish , Pike Andrew , Webster Rob , Pryde David C.
Published: April 2014

Nonstructural protein 5A (NS5A) represents a novel target for the treatment of hepatitis C virus (HCV). Daclatasvir, recently reported by Bristol–Myers–Squibb, is a potent NS5A inhibitor currently under investigation in phase 3 clinical trials. While the performance of daclatasvir has been impressive, the emergence of resistance could prove problematic and as such, improved analogues are being sought. By varying the biphenyl‐imidazole unit of daclatasvir, novel inhibitors of HCV NS5A were identified with an improved resistance profile against mutant strains of the virus while retaining the picomolar potency of daclatasvir. One compound in particular, methyl ((S)‐1‐((S)‐2‐(4‐(4‐(6‐(2‐((S)‐1‐((methoxycarbonyl)‐L‐valyl)pyrrolidin‐2‐yl)‐1H‐imidazol‐5‐yl)quinoxalin‐2‐yl)phenyl)‐1H‐imidazol‐2‐yl)pyrrolidin‐1‐yl)‐3‐methyl‐1‐oxobutan‐2‐yl)carbamate (17), exhibited very promising activity and showed good absorption and a long predicted human pharmacokinetic half‐life. This compound represents a promising lead that warrants further evaluation.
Parallel simulation of high‐dimensional American option pricing based on CPU versus MIC
Authors: Hu Yonghong , Li Qiang , Cao Zongyan , Wang Jue
Published: April 2014

American option pricing is a high‐dimensional problem, and its computational challenges have attracted significant attention. We examine this problem using a stochastic mesh method enhanced with bias reduction within the classic Black–Scholes framework. We present Many Integrated Core (MIC) parallelization and acceleration techniques, which result in significant numerical acceleration for large‐scale simulations. In particular, we observe speed‐ups of 21‐fold and 28‐fold for CPU and MIC, respectively, over conventional means. Convergence performance is also examined. Copyright © 2014 John Wiley & Sons, Ltd.
Coronene Encapsulation in Single‐Walled Carbon Nanotubes: Stacked Columns, Peapods, and Nanoribbons
Authors: Anoshkin Ilya V. , Talyzin Alexandr V. , Nasibulin Albert G. , Krasheninnikov Arkady V. , Jiang Hua , Nieminen Risto M. , Kauppinen Esko I.
Published: April 2014

Encapsulation of coronene inside single‐walled carbon nanotubes (SWNTs) was studied under various conditions. Under high vacuum, two main types of molecular encapsulation were observed by using transmission electron microscopy: coronene dimers and molecular stacking columns perpendicular or tilted (45–60°) with regard to the axis of the SWNTs. A relatively small number of short nanoribbons or polymerized coronene molecular chains were observed. However, experiments performed under an argon atmosphere (0.17 MPa) revealed reactions between the coronene molecules and the formation of hydrogen‐terminated graphene nanoribbons. It was also observed that the morphology of the encapsulated products depend on the diameter of the SWNTs. The experimental results are explained by using density functional theory calculations through the energies of the coronene molecules inside the SWNTs, which depend on the orientation of the molecules and the diameter of the tubes.
Influence of Plasma‐Neutral Collisions on Probe Measurements in Atmospheric Pressure Plasmas
Authors: Ezumi N. , Takahashi K. , Yoshida T. , Hatada Y. , Hayashi Y. , Uchiyama C. , Iio S. , Sawada K. , Ohno N. , Kiss'ovski Zh.
Published: April 2014

We report on the influence of plasma‐neutral collisions in the sheath in front of a probe electrode based on the results of particle‐in‐cell simulations. The simulated space potential profiles indicate that the sheath potential drops with increasing neutral gas pressure Pn. According to collisionless theory, the apparent electron temperature is three times higher than that corresponding to the collisionless case at Pn = 0.1 Torr. To explain the deep negative potential at high Pn, the ion reduction factor β for the ion flux is proposed. It is found that β is related to the increased potential drop, however, it is difficult to explain the simulation results quantitatively when only elastic collision between ions and neutral particles are taken into account. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
On Negative Slope of Probe Characteristics in Magnetized Plasmas
Authors: Mihaila I. , Costea S. , Costin C. , Popa G.
Published: April 2014

In the present contribution, experimental and numerical simulation results are presented on the influence of the electrons reflected by the insulator shaft of the probe on both probe characteristic and local disturbance produced by these electrons within relatively strong magnetized plasmas. The reduction mechanism of the electron component of the probe characteristic with increasing the magnetic field strength can also be investigated by the new experimental setup.

Both electron current intensity increase and diminish of the negative slope region of the current‐voltage characteristics are explained based on the electrons kinetics near the probe. Essentially, the explanation is based on the idea that slow electrons with kinetic energy lower than eVf, where Vf is the floating potential of any surface in contact with the local plasma, are reflected. Consequently, magnetized electrons moving along the magnetic field lines close and parallel to the probe surface, but still not collected by the positive bias of the probe, are reflected by the floating potential of the dielectric shaft surface. Consequently, both reflection and possible collision process increase the probability for electrons collection by the probe leading to an increase of the electron saturation current intensity followed by negative slope as negative resistance predicted by adiabatic‐limit approximation proposed by Laframboise and Rubinstein. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
The Plasma Stopping Power Velocity Moment Diagnostics
Authors: Arkhipov Yu. V. , Ashikbayeva A. B. , Askaruly A. , Dubovtsev D. , Tkachenko I. M.
Published: April 2014

We report on a development of an alternative method of HED plasma diagnostics using the ideas of the method of moments [I.M. Tkachenko, J. Ortner, and J. Alcober, J. de Physique IV 10, 195 (2000)]. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
The zinc finger gene Fezf2 is required for the development of excitatory neurons in the basolateral complex of the amygdala
Authors: Hirata‐Fukae Chiho , Hirata Tsutomu
Published: April 2014

Background: The basolateral complex, comprised of the lateral, basolateral, and basomedial nuclei, is the main structure of the amygdala and contains two neuronal cell types: excitatory neurons and inhibitory interneurons. Studies show that most of the excitatory neurons originate in the ventral pallium of the telencephalon. However, their subsequent development remains poorly understood. Results: In this study, we examined the roles of the zinc finger gene Fezf2 in the development of the amygdala. Fezf2 is expressed in the lateral and basolateral nuclei during development. In Fezf2‐deficient embryos, specific excitatory neuron markers in the lateral and basolateral nuclei were reduced, with concurrent induction of other markers in the endopiriform cortex. Furthermore, the morphology of the lateral and basolateral nuclei was abnormal. In the adult stages, excitatory neurons in the lateral and basolateral nuclei were greatly reduced because of apoptosis that occurred soon after birth. Conclusions: These results suggest that Fezf2 is required for the development of excitatory neurons and nuclear morphology in the lateral and basolateral nuclei, and that abnormal formation of these regions leads to cell death soon after birth in Fezf2‐deficient mice. Developmental Dynamics 243:1030–1036, 2014. © 2014 Wiley Periodicals, Inc.
Optimal surveillance strategy for invasive species management when surveys stop after detection
Authors: Guillera‐Arroita Gurutzeta , Hauser Cindy E. , McCarthy Michael A.
Published: April 2014

Invasive species are a cause for concern in natural and economic systems and require both monitoring and management. There is a trade‐off between the amount of resources spent on surveying for the species and conducting early management of occupied sites, and the resources that are ultimately spent in delayed management at sites where the species was present but undetected. Previous work addressed this optimal resource allocation problem assuming that surveys continue despite detection until the initially planned survey effort is consumed. However, a more realistic scenario is often that surveys stop after detection (i.e., follow a “removal” sampling design) and then management begins. Such an approach will indicate a different optimal survey design and can be expected to be more efficient. We analyze this case and compare the expected efficiency of invasive species management programs under both survey methods. We also evaluate the impact of mis‐specifying the type of sampling approach during the program design phase. We derive analytical expressions that optimize resource allocation between monitoring and management in surveillance programs when surveys stop after detection. We do this under a scenario of unconstrained resources and scenarios where survey budget is constrained. The efficiency of surveillance programs is greater if a “removal survey” design is used, with larger gains obtained when savings from early detection are high, occupancy is high, and survey costs are not much lower than early management costs at a site. Designing a surveillance program disregarding that surveys stop after detection can result in an efficiency loss. Our results help guide the design of future surveillance programs for invasive species. Addressing program design within a decision‐theoretic framework can lead to a better use of available resources. We show how species prevalence, its detectability, and the benefits derived from early detection can be considered.
Stress‐dependent correlations for resonant Raman bands in graphite with defects
Authors: del Corro E. , Taravillo M. , Baonza V. G.
Published: April 2014

We have studied the Raman features characteristics of defects generated in graphite under high stress conditions. Defects are generated in pristine highly oriented pyrolytic graphite by squeezing the samples in a high‐pressure anvil cell and monitored in situ by Raman spectroscopy. On the basis of our Raman measurements and existing literature correlations, we conclude that vacancies and grain boundaries are generated during compression–decompression cycles, being the defects mostly generated during the decompression stage. Our results demonstrate that the relative intensities of the D, D′, and (D + D′) bands are strongly correlated. Which is important for practical application of Raman spectroscopy in the characterization of carbon materials is that such correlations are essentially constant over the whole stress range covered in the experiments (~7 GPa). An additional interesting result concerns the relative intensities of the denoted 2D1 and 2D2 contributions, which are correlated with the intensity of the G band; the intensity ratio between both features is modified by stress indicating that the stress affects the stacking order of pristine graphite. Finally, we find that the decrease in intensity of the 2D2 band with decreasing crystallite size found in existing studies on unstrained graphite remains under stress conditions. Copyright © 2014 John Wiley & Sons, Ltd.
Enhancing Canadian‐German partnerships in the mining industry
Authors: Schmidt Christopher , Ermolaeva Alexandra
Published: April 2014

The German industry is highly dependent on imports of metals and industrial minerals. The Canadian mineral resources market offers long term resource supply security that Germany needs, especially for strategic metals. Germany, in return, provides market‐leading equipment and specialty services that can help to meet the challenges of the Canadian mining industry today. On the initiative and with funding of the Federal Ministry for Economic Affairs and Energy, the Canadian German Chamber of Industry and Commerce Inc. in 2012 established a Competence Centre for Mining and Mineral Resources to foster business relationships between Canada and Germany in the mining sector.
On stability of hyperbolic thermoelastic Reissner–Mindlin–Timoshenko plates
Authors: Pokojovy Michael
Published: April 2014

In the present article, we consider a thermoelastic plate of Reissner–Mindlin–Timoshenko type with the hyperbolic heat conduction arising from Cattaneo's law. In the absence of any additional mechanical dissipations, the system is often not even strongly stable unless restricted to the rotationally symmetric case, and so on. We present a well‐posedness result for the linear problem under general mixed boundary conditions for the elastic and thermal parts. For the case of a clamped, thermally isolated plate, we show an exponential energy decay rate under a full damping for all elastic variables. Restricting the problem to the rotationally symmetric case, we further prove that a single frictional damping merely for the bending component is sufficient for exponential stability. To this end, we construct a Lyapunov functional incorporating the Bogovskiĭ operator for irrotational vector fields, which we discuss in the appendix. Copyright © 2014 John Wiley & Sons, Ltd.
A pseudospectral method for nonlinear Duffing equation involving both integral and non‐integral forcing terms
Authors: Saadatmandi Abbas , Mashhadi‐Fini Fateme
Published: April 2014

The Legendre pseudospectral method is developed for the numerical solution of nonlinear Duffing equation involving both integral and non‐integral forcing terms. By using differentiation matrix, the problem is reduced to the solution of a system of algebraic equations. The method is general, easy to implement, and yields very accurate results. Numerical experiments are presented to demonstrate the accuracy and the efficiency of the proposed computational procedure. Copyright © 2014 John Wiley & Sons, Ltd.
A mixed ODE–PDE model for vehicular traffic
Authors: Colombo Rinaldo M. , Marcellini Francesca
Published: April 2014

We present a traffic flow model consisting of a gluing between the Lighthill–Whitham and Richards macroscopic model with a first‐order microscopic following the leader model. The basic analytical properties of this model are investigated. Existence and uniqueness are proved, as well as the basic estimates on the dependence of solutions from the initial data. Moreover, numerical integrations show some qualitative features of the model, in particular the transfer of information among regions where the different models are used. Copyright © 2014 John Wiley & Sons, Ltd.
Twelve‐month prevalence, comorbidity and correlates of mental disorders in Germany: the Mental Health Module of the German Health Interview and Examination Survey for Adults (DEGS1‐MH)
Authors: Jacobi Frank , Höfler Michael , Siegert Jens , Mack Simon , Gerschler Anja , Scholl Lucie , Busch Markus A. , Hapke Ulfert , Maske Ulrike , Seiffert Ingeburg , Gaebel Wolfgang , Maier Wolfgang , Wagner Michael , Zielasek Jürgen , Wittchen Hans‐Ulrich
Published: April 2014

This paper provides up to date prevalence estimates of mental disorders in Germany derived from a national survey (German Health Interview and Examination Survey for Adults, Mental Health Module [DEGS1‐MH]). A nationally representative sample (N = 5318) of the adult (18–79) population was examined by clinically trained interviewers with a modified version of the Composite International Diagnostic Interview (DEGS‐CIDI) to assess symptoms, syndromes and diagnoses according to DSM‐IV‐TR (25 diagnoses covered). Of the participants 27.7% met criteria for at least one mental disorder during the past 12 months, among them 44% with more than one disorder and 22% with three or more diagnoses. Most frequent were anxiety (15.3%), mood (9.3%) and substance use disorders (5.7%). Overall rates for mental disorders were substantially higher in women (33% versus 22% in men), younger age group (18–34: 37% versus 20% in age group 65–79), when living without a partner (37% versus 26% with partnership) or with low (38%) versus high socio‐economic status (22%). High degree of urbanization (> 500,000 inhabitants versus < 20,000) was associated with elevated rates of psychotic (5.2% versus 2.5%) and mood disorders (13.9% versus 7.8%). The findings confirm that almost one third of the general population is affected by mental disorders and inform about subsets in the population who are particularly affected. Copyright © 2014 John Wiley & Sons, Ltd.
1H NMR for quantifying sulfide trapping efficiency by using 1,3,5‐tris(2‐hydroxyethyl)‐1,3,5‐triazinane
Authors: Canuto André V. S. , Echevarria Aurea
Published: April 2014

Hydrogen sulfide (H2S) is an extremely toxic colourless gas; it is corrosive and denser than air. It usually happens in oil and natural gas fields, refineries, coal mines, and in some industrial effluent treatment systems. This work presents an alternative method of monitoring and quantifying H2S trapping efficiency by using 1,3,5‐tris(2‐hydroxyethyl)‐1,3,5‐triazinane as a sequestering agent, and sodium sulfide as a source of sulfide ion, through 1H NMR spectroscopy. The results proved that the reaction occurs very quickly at 20 °C at pH 7 and 10. 3,5‐di(2‐hydroxyethyl)‐1,3,5‐thiodiazinane and 5‐(2‐hydroxyethyl)‐1,3,5‐dithiozinane were observed and quantified; it was evidenced that 1H NMR spectroscopy can be applied as a fast and effective method to quantify H2S trapping efficiency. Copyright © 2014 John Wiley & Sons, Ltd.
Segmenting nonprofit stakeholders to enable successful relationship marketing: a review
Authors: Rupp Christine , Kern Sarah , Helmig Bernd
Published: April 2014

When establishing relationships with stakeholders, nonprofit organizations must define appropriate target groups to allocate resources purposively. This paper explicates that link by reviewing the literature on nonprofit stakeholder segmentation and by discussing whether stakeholder segmentation is perceived as a prerequisite of successful relationship marketing by nonprofit researchers.

We develop two conceptual dimensions of nonprofit stakeholder segmentation: the stakeholders segmented and the segmentation criteria used. A systematic database and journal search yielded 53 papers, categorized according to these two dimensions. The studies are described briefly, and the relevance of the relationship marketing concept is examined and discussed. Several research gaps emerge from this review, leading to propositions for further research.

Copyright © 2014 John Wiley & Sons, Ltd.
Influence of Channel Morphology and Flow Regime on Larval Drift of Pallid Sturgeon in the Lower Missouri River
Authors: Erwin S. O. , Jacobson R. B.
Published: April 2014

The transition from drifting free embryo to exogenously feeding larvae has been identified as a potential life‐stage bottleneck for the endangered Missouri River pallid sturgeon. Previous studies have indicated that river regulation and fragmentation may contribute to the mortality of larval pallid sturgeon by reducing the extent of free‐flowing river available to free embryos to complete ontogenetic development. Calculations of total drift distance based on mean velocity, however, do not address the potential for complex channels and flow patterns to increase retention or longitudinal dispersion of free embryos. We use a one‐dimensional advection–dispersion model to estimate total drift distance and employ the longitudinal dispersion coefficient as a metric to quantify the tendency towards dispersion or retention of passively drifting larvae. We describe the effects of different styles of channel morphology on larval dispersion and consider the implications of flow regime modifications on retention of free embryos within the Lower Missouri River. The results illustrate the complex interactions of local morphology, engineered structures, and hydraulics that determine patterns of dispersion in riverine environments and inform how changes to channel morphology and flow regime may alter dispersion of drifting organisms. Published 2014. This article is a U.S. Government work and is in the public domain in the USA.
Location‐preserved contention‐based routing in vehicular ad hoc networks
Authors: Yang Qing , Lim Alvin , Ruan Xiaojun , Qin Xiao , Kim Dongjin
Published: April 2014

Location privacy protection in vehicular ad hoc networks considers preserving two types of information: the locations and identifications of users. However, existing solutions, which either replace identifications by pseudonyms or hide locations in areas, cannot be directly applied to geographic routing protocols because they degrade network performance. To address this issue, we proposed a location‐preserved contention (LPC) based routing protocol, in which greedy forwarding is achieved using dummy distance to the destination information instead of users’ true locations. Unlike the contention‐based forwarding protocol, the number of duplicated responses in LPC can be reduced by adjusting the parameterα, which is a timer scaling factor. To quantify the efficiency of location privacy protection, an entropy‐based analytical method is proposed. LPC is compared with existing routing and location privacy protection protocols in simulations. Results show that LPC provides 11.7% better network performance and a higher level of location privacy protection than the second best protocol. Copyright © 2014 John Wiley & Sons, Ltd.
On the effect of paper plasticity in calenders
Authors: Eckstein M. , Hagedorn P.
Published: April 2014

The manufacturing process of paper machines consists of several steps to produce high quality papers. This is done by sequentially lined‐up machines including the head box, the drying sections, the finishing part and the wrapping systems. In the finishing part, the rollers of the paper calender compress the fibrous material involving viscoelastic and plastic deformations. Modern calenders are composed of several roller pairs, each consisting of a soft and a hard roller. The homogenization of the paper density and the refinement of the paper surface is achieved by the compression in the roller pairs. While very high values for the plastic strain occur in the first roller pair, the plastification decreases for the subsequent pairs. Therefore, the force distribution and the occurring vibrations can deviate significantly between the roller pairs. Two main vibration problems are observed in paper calenders caused by the contact and the orthotropic behavior of the paper: wear‐induced corrugation on the surface of the soft rollers and sudden instabilities going along with high vibration amplitudes. In this paper the main focus is placed on a simplified modeling of the paper plastification during the calendering process. The restoring forces are non‐smooth due to the plasticity and additional considerations have to be included for the derivation of the stability problem.
The Essence of Reynolds
Authors: Brookes Stephen , O’Hearn Peter W. , Reddy Uday
Published: April 2014

John Reynolds (1935-2013) was a pioneer of programming languages research. In this paper we pay tribute to the man, his ideas, and his influence.