bluuebunny/crossref_metadata_2025 huggingface dataset:
ChemInform Abstract: A Metal‐Free Addition/Dearomatization—Cyclization/Decarboxylation Cascade of Aryl 3‐Arylpropiolate Toward the Synthesis of 1,1‐Diaryl‐2‐alkyl‐substituted Ethylenes.
Authors: Wang Jie , Mou Xue‐Qing , Zhang Bang‐Hong , Liu Wei‐Ting , Yang Chao , Xu Li , Xu Zheng‐Liang , Wang Shao‐Hua
Published: June 2016

A facile protocol is developed for the cascade reaction of arylpropiolates with ethers or cyclohexane to give trisubstituted ethylenes.
ChemInform Abstract: Facile Synthesis and Isolation of Secondary Amines via a Sequential Titanium(IV)‐Catalyzed Hydroamination and Palladium‐Catalyzed Hydrogenation.
Authors: Lui Erica K. J. , Schafer Laurel L.
Published: June 2016

An atom‐economical catalytic route is developed which allows a rapid and facile preparation of alkyl‐ and aryl‐substituted secondary amines.
ChemInform Abstract: Merging Visible‐Light Photocatalysis and Palladium Catalysis for C—H Acylation of Azo‐ and Azoxybenzenes with α‐Keto Acids.
Authors: Xu Ning , Li Pinhua , Xie Zuguang , Wang Lei
Published: June 2016

An efficient C—H acylation of azo‐ and azoxybenzenes with aromatic α‐keto acids is developed combining palladium and visible‐light photoredox catalysis under blue LED irradiation.
ChemInform Abstract: Dearomative C—C and C—N Bond Cleavage of 2‐Arylindoles: Transition‐Metal‐Free Access to 2‐Aminoarylphenones.
Authors: Luo Shuang , Hu Ziwei , Zhu Qiang
Published: June 2016

A method for conversion of 2‐arylindoles into 2‐aminoarylphenones using oxygen as the sole oxidant is developed.
ChemInform Abstract: Iron‐Catalyzed Regioselective Oxo‐ and Hydroxy‐Phthalimidation of Styrenes: Access to α‐Hydroxyphthalimide Ketones.
Authors: Zhang Ji‐zong , Tang Yu
Published: June 2016

This protocol utilizes green and atom efficient O2 as the oxidant.
ChemInform Abstract: An Efficient and Convenient Synthesis of N‐Substituted Amides under Heterogeneous Condition Using Al(HSO4)3 via Ritter Reaction.
Authors: Karimian Elnaz , Akhlaghinia Batool , Ghodsinia Sara S. E.
Published: June 2016

Reactions between various aliphatic and aromatic nitriles and benzylic alcohols are catalyzed by Al(HSO4)3 leading to the title N‐substituted amides (III) (20 examples) via the Ritter mechanism.
ChemInform Abstract: Enantioselective Addition of Thiols to ortho‐Quinone Methides Catalyzed by Chiral Phosphoric Acids.
Authors: Lai Zengwei , Sun Jianwei
Published: June 2016

The first chiral Broensted acid‐catalyzed enantioselective synthesis of 2‐(aryl(tritylthio)methyl)phenols from corresponding (aryl(hydroxy)methyl)phenols and tritylthiol via intermediary o‐quinone methides is reported.
ChemInform Abstract: Rhodium‐Catalyzed Oxidative Coupling of N‐Acyl Anilines with Alkynes Using an Acylamino Moiety as the Traceless Directing Group.
Authors: Geng Kaijun , Fan Zhoulong , Zhang Ao
Published: June 2016

A protocol for efficient preparation of polyarylated naphthalenes from N‐acyl anilines and diarylacetylenes is developed.
ChemInform Abstract: Iodine‐Catalyzed Oxidative C—C Bond Cleavage for Benzoic Acids and Benzamides from Alkyl Aryl Ketones.
Authors: Sathyanarayana Pochampalli , Upare Atul , Ravi Owk , Muktapuram Prathap Reddy , Bathula Surendar Reddy
Published: June 2016

Benzoic acids and benzamides are prepared by a novel type of iodine‐catalyzed C(CO)‐C(alkyl)bond cleavage of aryl/vinyl ketones/phenylacetylenes involving an aerobic oxidation and oxygenation process under air.
ChemInform Abstract: Copper‐Catalyzed N‐Arylation of Azoles and Mannich‐Type Coupling of Ketones and Azoles under Metal‐Free Conditions.
Authors: Sun Kai , Zhu Zhonghong , Sun Jingjing , Liu Lulu , Wang Xin
Published: June 2016

The copper‐catalyzed oxidative N‐arylation of the C—H bond of five‐membered heterocycles with different azoles is developed.
ChemInform Abstract: Copper‐Catalyzed Trifluoromethylation of Acrylamides Coupled with Indole Dearomatization: Access to Trifluoromethyl‐Substituted Spiro[indole‐3,3′‐pyrrolidine] Derivatives.
Authors: Han Guifang , Wang Qiang , Chen Linwei , Liu Yuxiu , Wang Qingmin
Published: June 2016

A facile approach to pharmaceutically interesting compounds is reported.
ChemInform Abstract: Gold‐Catalyzed Tandem Cycloisomerization—Halogenation of Chiral Homopropargyl Sulfonamides.
Authors: Shu Chao , Li Long , Shen Cang‐Hai , Ruan Peng‐Peng , Liu Chao‐Yue , Ye Long‐Wu
Published: June 2016

Two new gold‐catalyzed tandem cycloisomerization—halogenation reactions of chiral homopropargyl sulfonamides are developed.
ChemInform Abstract: A General Route to β‐Substituted Pyrroles by Transition‐Metal Catalysis.
Authors: Bunrit Anon , Sawadjoon Supaporn , Tsupova Svetlana , Sjoeberg Per J. R. , Samec Joseph S. M.
Published: June 2016

The Pd‐catalyzed bis‐allylation of aromatic and aliphatic amines followed by a one‐pot Grubbs‐catalyzed ring‐closing metathesis and a FeCl3‐promoted aromatization provides an efficient route to 1,3‐disubstituted pyrroles.
ChemInform Abstract: π‐Extended “Earring” Porphyrins with Multiple Cavities and Near‐Infrared Absorption
Authors: Song Jianxin , et al.
Published: June 2016

β,β‐Tripyrrin‐bridged “earring” porphyrins are synthesized by Suzuki—Miyaura cross coupling reactions.
ChemInform Abstract: Chiral Imidodiphosphoric Acids‐Catalyzed Friedel—Crafts Reactions of Indoles/Pyrroles with 3‐Hydroxy‐indolyloxindoles: Enantioselective Synthesis of 3,3‐Diaryloxindoles.
Authors: Zhuo Ming‐Hua , Liu Guo‐Feng , Song Shan‐Liang , An Dong , Gao Jigang , Zheng Liangyu , Zhang Suoqin
Published: June 2016

Novel types of 3,3‐di(heteroaryl)oxindoles are obtained from the first organocatalytic, enantioselective Friedel—Crafts alkylation of indoles and pyrroles, respectively, with 3‐hydroxy‐indolyloxindoles.
ChemInform Abstract: Synthesis of Indoles and Tryptophan Derivatives via Photoinduced Nitrene C—H Insertion.
Authors: Junk Lukas , Kazmaier Uli
Published: June 2016

Stille coupling of stannylated alkenes with o‐iodoanilines generate o‐amino styrenes.
ChemInform Abstract: Exploiting the Multidentate Nature of Chiral Disulfonimides in a Multicomponent Reaction for the Asymmetric Synthesis of Pyrrolo[1,2‐a]indoles: A Remarkable Case of Enantioinversion.
Authors: Galvan Alicia , Gonzalez‐Perez Adan B. , Alvarez Rosana , de Lera Angel R. , Fananas Francisco J. , Rodriguez Felix
Published: June 2016

Chiral organocatalyst BDI is applied in the asymmetric 3‐component reaction between indol‐2‐carbaldehydes, anilines, and dihydrofuran giving the 2,3,3a,10a‐tetrahydro‐4H‐furo[3′,2′:4,5]pyrrolo[1,2‐a]indoles in modest to good yields and with modest to high enantioselectivities.
ChemInform Abstract: Iodine‐Mediated Synthesis of Novel Pyrazole Derivatives.
Authors: Mahdavi Mohammad , Khoshbakht Mahsa , Saeedi Mina , Asadi Mehdi , Bayat Mohammad , Foroumadi Alireza , Shafiee Abbas
Published: June 2016

Novel 5‐amino‐1‐aryl‐3‐arylamino‐1H‐pyrazole‐4‐carbonitriles are prepared from diarylthiosemicarbazides and malononitrile using iodine as desulfurizing and cyclization agent.
ChemInform Abstract: Unexpected Formation of 5‐Alkylidene Derivatives of Hydantoin from the Michael Addition of 4‐Phenylurazole to Fumaric Esters.
Authors: Soltanzadeh Zahra , Imanzadeh Gholamhassan , Noroozi‐Pesyan Nader , Sahin Ertan , Hooshmand Hemayat
Published: June 2016

The reaction of 4‐phenylurazole and fumaric esters in the presence of tetrabutylammonium bromide results in the formation of 5‐alkylidene derivatives of hydantoin under solvent‐free conditions.
ChemInform Abstract: Synthesis of Chiral 4,5‐Dihydrothiazol‐2‐amines and 4,5‐Dihydrooxazol‐2‐amines Through an Unexpected Ring Opening Reaction of Azetidines.
Authors: Zhou Xin , Xu Xingyu , Li Yi , Zhang Zhanbin , Zheng Zhi‐bing
Published: June 2016

Chiral azetidines (I) react with isocyanates or isothiocyanates to form the corresponding urea intermediates, which undergo a completely regio‐ and stereoselective ring opening reaction to furnish oxazoles (IV) or thiazoles (VI).
ChemInform Abstract: Synthesis of Oxadiazol‐5‐imines via the Cyclizative Capture of in situ Generated Cyanamide Ions and Nitrile Oxides.
Authors: Bhat Shreesha V. , Robinson David , Moses John E. , Sharma Pallavi
Published: June 2016

Further transformations of the title products into 1,2,4‐oxadiazol‐5‐(4H)‐ones as well as amidines are described.
ChemInform Abstract: An Enantioselective Assembly of Dihydropyranones Through an NHC/LiCl‐Mediated in situ Activation of α,β‐Unsaturated Carboxylic Acids.
Authors: Que Yonglei , Lu Yinan , Wang Wenjing , Wang Yuhong , Wang Haotian , Yu Chenxia , Li Tuanjie , Wang Xiang‐Shan , Shen Shide , Yao Changsheng
Published: June 2016

Optimized conditions A) are highly suitable for the preparation of the important dihydropyran scaffold.
ChemInform Abstract: Merging Chiral Broensted Acid/Base Catalysis: An Enantioselective [4 + 2] Cycloaddition of o‐Hydroxystyrenes with Azlactones.
Authors: Zhang Yu‐Chen , Zhu Qiu‐Ning , Yang Xue , Zhou Lu‐Jia , Shi Feng
Published: June 2016

A new cooperative catalytic system consisting of a chiral phosphoric acid and a chiral guanidine is used for the title cycloaddition to give access to biological important dihydrocoumarin scaffolds.
ChemInform Abstract: Green and Rapid Access to Benzocoumarins via Direct Benzene Construction Through Base‐Mediated Formal [4 + 2] Reaction and Air Oxidation.
Authors: Mou Chengli , Zhu Tingshun , Zheng Pengcheng , Yang Song , Song Bao‐An , Chi Yonggui Robin
Published: June 2016

The title procedure can be successfully applied to the construction of a broad spectrum of benzocoumarin derivatives starting from 3‐acetylcoumarins and unsaturated aldehydes (loss of acetic acid).
ChemInform Abstract: Acid‐Promoted Rapid Solvent‐Free Access to Substituted 1,4‐Dihydropyridines from β‐Ketothioamides.
Authors: Li Ming , Sun Ke‐Na , Wen Li‐Rong
Published: June 2016

The title pyridines are highly chemoselectively prepared by one‐pot three‐component reaction of β‐ketothioamides with various aldehydes and β‐enaminonitriles under mild reaction conditions.
ChemInform Abstract: Metal‐Free Assembly of Polysubstituted Pyridines from Oximes and Acroleins.
Authors: Huang Huawen , Cai Jinhui , Tang Lichang , Wang Zilong , Li Feifei , Deng Guo‐Jun
Published: June 2016

The metal catalyst free coupling of O‐acetyl ketoximes and α,β‐unsaturated aldehydes provides an efficient strategy for the synthesis of at least 2‐substituted pyridine derivatives.
ChemInform Abstract: Modified Procedure for the Synthesis of 2‐Chloroquinoline‐3‐carbaldehydes Using Phosphorus Pentachloride.
Authors: Romero Angel H.
Published: June 2016

The synthesis of the title compounds is carried out by the action of Vilsmeiers reagent on acetanilides using PCl5 as chlorinating agent in POCl3 solution, which is in situ generated by the reaction.
ChemInform Abstract: Palladium‐Catalyzed C—H Functionalization of Aromatic Oximes: A Strategy for the Synthesis of Isoquinolines.
Authors: Zhu Zhongzhi , Tang Xiaodong , Li Xianwei , Wu Wanqing , Deng Guohua , Jiang Huanfeng
Published: June 2016

The cross‐coupling of aryl oximes with aryl substituted vinyl azides to give 3‐substituted isoquinolines is reported.
ChemInform Abstract: Diversity Oriented Synthesis of β‐Carbolinone and Indolo‐Pyrazinone Analogues Based on an Ugi Four Component Reaction and Subsequent Cyclization of the Resulting Indole Intermediate.
Authors: Purohit Pooja , Pandey Anand Kumar , Kumar Brijesh , Chauhan Prem M. S.
Published: June 2016

The method is atom‐economic, operationally simple, high yielding, and rapid.
ChemInform Abstract: Kinetic Control of Rh(III)‐Catalyzed Annulation of C—H Bonds with Quinones: Chemoselective Synthesis of Hydrophenanthridinones and Phenanthridinones.
Authors: Yang Wei , Wang Jingyi , Wei Zhonglin , Zhang Qian , Xu Xianxiu
Published: June 2016

The annulation of amides (I) with quinones provides hydrophenanthridinones (IV), which can be aromatized upon treatment with Et3N/Tf2O to give phenanthridinones (III).
ChemInform Abstract: Novel Reaction of 3,4‐Dibromofuran with Azo Diesters to Give Tetrahydropyridazinones.
Authors: Aitken Kati M. , Aitken R. Alan , Slawin Alexandra M. Z.
Published: June 2016

The title compounds are prepared by Diels‐Alder reaction of dibromofuran with azo diesters followed by a novel rearrangement.
ChemInform Abstract: Asymmetric Hydrogenation of Vinylthioethers: Access to Optically Active 1,5‐Benzothiazepine Derivatives.
Authors: Li Wei , Schlepphorst Christoph , Daniliuc Constantin , Glorius Frank
Published: June 2016

In this novel approach, a Ru(II)‐NHC catalyst is used to chemoselectively hydrogenate thiazepinone derivatives in good to high yields and with excellent enantioselectivities.
ChemInform Abstract: A Palladium‐Catalyzed Carbonylation Approach to Eight‐Membered Lactam Derivatives with Antitumor Activity.
Authors: Mancuso Raffaella , Raut Dnyaneshwar S. , Marino Nadia , De Luca Giorgio , Giordano Cinzia , Catalano Stefania , Barone Ines , Ando Sebastiano , Gabriele Bartolo
Published: June 2016

Aniline substrates such as (I) and (V) bearing a terminal acetylene at the phenoxy part are suitable for the preparation of the target compounds in the presence of CO and alcohols under conditions A).
ChemInform Abstract: Trifluoromethylselenolation of Aryldiazonium Salts: A Mild and Convenient Copper‐Catalyzed Procedure for the Introduction of the SeCF3 Group.
Authors: Nikolaienko Pavlo , Rueping Magnus
Published: June 2016

A highly efficient two‐step one‐pot approach to the desired products is developed which proceeds via formation of selenocyanates.
ChemInform Abstract: Two New 3,4‐seco‐Cycloartane Triterpenes from Gardenia sootepensis.
Authors: Song Wei‐Wu , Wang Xue‐Qin , Li Bo
Published: June 2016

New compounds, sootepin F (I) and sootepin G (II) are isolated together with two known compounds.
ChemInform Abstract: Synthesis of Mirabiquinone A: A Biquinone from the Sea Urchin Scaphechinus mirabilis and Related Compounds.
Authors: Pelageev Dmitry N. , Anufriev Victor Ph.
Published: June 2016

For the first time, the synthesis of title compound (I) and some methyl analogues is described.
ChemInform Abstract: Progresses and Challenges in the Development of High‐Field Solenoidal Magnets Based on RE123 Coated Conductors
Authors: Senatore Carmine , Alessandrini Matteo , Lucarelli Andrea , Tediosi Riccardo , Uglietti Davide , Iwasa Yukikazu
Published: June 2016

Review: (RE123: REBa2Cu3O7‐x with RE: rare earth element) state‐of‐ the‐art conductor and magnet technologies; 174 refs.
ChemInform Abstract: Multiferroic Hexagonal Ferrites (h‐RFeO3, R: Y, Dy‐Lu): A Brief Experimental Review
Authors: Xu Xiaoshan , Wang Wenbin
Published: June 2016

Review: 88 refs.
ChemInform Abstract: Interplay Between Theory and Experiment for Ammonia Synthesis Catalyzed by Transition Metal Complexes
Authors: Tanaka Hiromasa , Nishibayashi Yoshiaki , Yoshizawa Kazunari
Published: June 2016

Review: 64 refs.
ChemInform Abstract: Preparation of Nanoferrites and Their Applications
Authors: Hazra S. , Ghosh N. N.
Published: June 2016

Review: 393 refs.
ChemInform Abstract: Mechanisms of Chemical Vapor Generation by Aqueous Tetrahydridoborate. Recent Developments Toward the Definition of a More General Reaction Model
Authors: D'Ulivo Alessandro
Published: June 2016

Review: 90 refs.
ChemInform Abstract: High‐Resolution Spectroscopic Studies of Complexes Formed by Medium‐Size Organic Molecules
Authors: Becucci Maurizio , Melandri Sonia
Published: June 2016

Review: 264 refs.
ChemInform Abstract: Synthetic Chemistry of Pyrimidines and Fused Pyrimidines: A Review
Authors: Roopan Selvaraj Mohana , Sompalle Rajesh
Published: June 2016

Review: 100 refs.
ChemInform Abstract: Radical‐Mediated Ring‐Opening Functionalization of Cyclobutanols: A Shortcut to γ‐Substituted Ketones
Authors: Ren Rongguo , Zhu Chen
Published: June 2016

Review: [20 refs.
ChemInform Abstract: Specific Enzymatic Halogenation — From the Discovery of Halogenated Enzymes to Their Applications in vitro and in vivo
Authors: Weichold Veit , Milbredt Daniela , van Pee Karl‐Heinz
Published: June 2016

Review: 93 refs.
ChemInform Abstract: Elucidation of Mechanisms and Selectivities of Metal‐Catalyzed Reactions Using Quantum Chemical Methodology
Authors: Santoro Stefano , Kalek Marcin , Huang Genping , Himo Fahmi
Published: June 2016

Review: 46 refs.
ChemInform Abstract: Deciphering Selectivity in Organic Reactions: A Multifaceted Problem
Authors: Balcells David , Clot Eric , Eisenstein Odile , Nova Ainara , Perrin Lionel
Published: June 2016

Review: 46 refs.
ChemInform Abstract: Spintronics with Graphene Quantum Dots
Authors: Droth Matthias , Burkard Guido
Published: June 2016

Review: 159 refs.
ChemInform Abstract: Recent Progress in the Thermodynamics of Ferrotoroidic Materials
Authors: Planes Antoni , Castan Teresa , Saxena Avadh
Published: June 2016

Review: 78 refs.
ChemInform Abstract: Solvent Effects in Catalysis: Rational Improvements of Catalysts via Manipulation of Solvent Interactions
Authors: Dyson Paul J. , Jessop Philip G.
Published: June 2016

Review: 109 refs.
Frequency and Implications of Ischemia Prior to Ventricular Tachyarrhythmia in Patients Treated With a Wearable Cardioverter Defibrillator Following Myocardial Infarction
Authors: Kandzari David E. , Perumal Ramu , Bhatt Deepak L.
Published: June 2016

Background

Autopsy studies imply that recurrent myocardial infarction (MI) accounts for the majority of sudden death early after acute MI, rather than primary arrhythmia. However, diagnosis of recurrent MI by autopsy is challenging and excludes electrocardiographic data to adjudicate arrhythmic causes. We examined the frequency of ischemia prior to treated ventricular tachycardia/fibrillation (VT/VF) and outcomes in patients using the wearable cardioverter defibrillator (WCD) following acute MI.

Hypothesis

Primary arrhythmia, rather than ischemia, is a frequent contributor to sudden death following MI.

Methods

All patients treated for VT/VF over a 6‐year period while wearing a WCD following acute MI with advanced left ventricular dysfunction (ejection fraction ≤35%) were included. Patients with ST‐segment changes ≥0.1 mV before VT/VF were classified ischemic. Demographics and clinical outcomes were compared between those with ischemia‐mediated vs primary arrhythmia.

Results

Among 273 patients fulfilling study criteria, 15.4% had ischemia prior to VT/VF. Clinical and WCD use characteristics did not significantly differ between ischemic and primary VT/VF groups. Termination of VT/VF by WCD treatment approximated 96% in both groups. Survival 24 hours post‐treatment was 88% and 84% (P = 0.54) for patients with and without ischemic VT/VF, respectively. Furthermore, 30‐day cumulative survival for those with and without ischemic VT/VF was 77% and 70%, respectively (P = 0.57).

Conclusions

Ischemia is an infrequent cause of VT/VF following MI, contradicting previous study conclusions that recurrent MI is responsible for most post‐MI sudden death. Etiology of VT/VF, however, did not influence defibrillation success or survival, which was high for both groups.
Identification of Ebsulfur Analogues with Broad‐Spectrum Antifungal Activity
Authors: Ngo Huy X. , Shrestha Sanjib K. , Garneau‐Tsodikova Sylvie
Published: June 2016

Invasive fungal infections are on the rise due to an increased population of critically ill patients as a result of HIV infections, chemotherapies, and organ transplantations. Current antifungal drugs are helpful, but are insufficient in addressing the problem of drug‐resistant fungal infections. Thus, there is a growing need for novel antimycotics that are safe and effective. The ebselen scaffold has been evaluated in clinical trials and has been shown to be safe in humans. This makes ebselen an attractive scaffold for facile translation from bench to bedside. We recently reported a library of ebselen‐inspired ebsulfur analogues with antibacterial properties, but their antifungal activity has not been characterized. In this study, we repurposed ebselen, ebsulfur, and 32 additional ebsulfur analogues as antifungal agents by evaluating their antifungal activity against a panel of 13 clinically relevant fungal strains. The effect of induction of reactive oxygen species (ROS) by three of these compounds was evaluated. Their hemolytic and cytotoxicity activities were also determined using mouse erythrocytes and mammalian cells. The MIC values of these compounds were found to be in the range of 0.02–12.5 μg mL−1 against the fungal strains tested. Notably, yeast cells treated with our compounds showed an accumulation of ROS, which may further contribute to the growth‐inhibitory effect against fungi. This study provides new lead compounds for the development of antimycotic agents.
Subcellular organization of UBE3A in neurons
Authors: Burette Alain C. , Judson Matthew C. , Burette Susan , Phend Kristen D. , Philpot Benjamin D. , Weinberg Richard J.
Published: June 2016

Ubiquitination regulates a broad array of cellular processes, and defective ubiquitination is implicated in several neurological disorders. Loss of the E3 ubiquitin–protein ligase UBE3A causes Angelman syndrome. Despite its clinical importance, the normal role of UBE3A in neurons is still unclear. As a step toward deciphering its possible functions, we performed high‐resolution light and electron microscopic immunocytochemistry. We report a broad distribution of UBE3A in neurons, highlighted by concentrations in axon terminals and euchromatin‐rich nuclear domains. Our findings suggest that UBE3A may act locally to regulate individual synapses while also mediating global, neuronwide influences through the regulation of gene transcription. J. Comp. Neurol. 525:233–251, 2017. © 2016 Wiley Periodicals, Inc.
The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in Thermally Activated Delayed Fluorescence Molecules
Authors: Gibson Jamie , Monkman Andrew P. , Penfold Thomas J.
Published: June 2016

Factors influencing the rate of reverse intersystem crossing (krISC) in thermally activated delayed fluorescence (TADF) emitters are critical for improving the efficiency and performance of third‐generation heavy‐metal‐free organic light‐emitting diodes (OLEDs). However, present understanding of the TADF mechanism does not extend far beyond a thermal equilibrium between the lowest singlet and triplet states and consequently research has focused almost exclusively on the energy gap between these two states. Herein, we use a model spin‐vibronic Hamiltonian to reveal the crucial role of non‐Born‐Oppenheimer effects in determining krISC. We demonstrate that vibronic (nonadiabatic) coupling between the lowest local excitation triplet (3LE) and lowest charge transfer triplet (3CT) opens the possibility for significant second‐order coupling effects and increases krISC by about four orders of magnitude. Crucially, these simulations reveal the dynamical mechanism for highly efficient TADF and opens design routes that go beyond the Born‐Oppenheimer approximation for the future development of high‐performing systems.
Photochemical Water Oxidation Catalyzed by a Water‐Soluble Copper Phthalocyanine Complex
Authors: Terao Ryota , Nakazono Takashi , Parent Alexander Rene , Sakai Ken
Published: June 2016

Copper tetrasulfonatophthalocyanine (CuPcTS) is reported to serve as a catalyst for photochemical water oxidation via a radical coupling mechanism. Chloride greatly inhibits the water oxidation rate as a result of axial chloride binding to CuPcTS, preventing formation of the Cu oxyl or hydroxyl intermediate required for O−O bond formation.
An Analytical Expression for the Electric Field and Particle Tracing in Modelling of Be Erosion Experiments at the JET ITER‐like Wall
Authors: Borodkina I. , Borodin D. , Kirschner A. , Tsvetkov I.V. , Kurnaev V.A. , Komm M. , Dejarnac R. , JET Contributors
Published: June 2016

A new analytical approximation for the electric potential profile in the presence of an oblique magnetic field and the analytical solution for the particle motion just before the impact with a plasma‐facing surface are presented. These approximations are in good agreement with fluid solutions and the corresponding PIC simulations. These expressions were applied to provide effective physical erosion yields for Be, which have in a second step been used in ERO code simulations of spectroscopy at Be limiters of the JET ITER‐like wall. These new analytical expressions lead to an increase of the effective physical sputtering yields of Be by deuteron impact up to 30% in comparison with earlier pure numerical simulations. (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Modeling of Linear Divertor Plasma Simulator Experiments with Three‐dimensional Target Structure by Using EMC3‐EIRENE Code
Authors: Kuwabara T. , Tanaka H. , Kawamura G. , Ohno N. , Nishikata H. , Kobayashi M. , Feng Y.
Published: June 2016

We have adapted the EMC3‐EIRENE code for modeling of a linear divertor plasma simulator in order to demonstrate plasma‐wall interactions with three‐dimensional (3D) effects. 3D distributions of hydrogen plasma and neutrals can be successfully calculated for four different types of target plates: a V‐shaped target, inclined targets with open and closed structures, and a planer target. Hydrogen atoms and molecules are accumulated more effectively in the V‐shaped target plate, leading to a higher electron density with lower electron temperature than the planar target plate. (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Cytological features of NUT midline carcinoma arising in sino‐nasal tract and parotid gland: Report of two new cases and review of the literature
Authors: Klijanienko Jerzy , Le Tourneau Christophe , Rodriguez José , Caly Martial , Theocharis Stamatios
Published: June 2016

Nuclear Protein in Testis (NUT) Midline Carcinoma (NMC) represents a recently described, uncommon, high‐grade and extremely lethal malignancy mainly occurring in children and young adults. Such tumors are genetically characterized by chromosomal rearrangements of the NUT gene. Cytological description of NUT carcinoma is limited and only seven cases were reported up to date. We show here another two cases studied cytologically with molecular and immunohistochemical confirmation. In both cases smears were hypercellular and composed of isolated or clustered small to medium‐sized in size with roundish and oval shape cells. Nuclei were either regular or roundish containing dusty chromatin and prominent nucleoli. Mitotic figures were prominent. Cytoplasm was scant, strongly basophilic. Cell debris, necrosis, and apoptosis were also prominent. One of the cases was studied by FISH and the second case was studied by RT‐PCR and BRD4‐NUT translocation was found in both cases. Moreover, the clinical evolution was aggressive in both cases with rapid fatal clinical outcome. NUT carcinomas are an underdiagnosed entity which should be taken into consideration when poorly differentiated carcinomas was diagnosed in children or young adults. Cytology material may be successfully used for morphological and molecular diagnosis. Diagn. Cytopathol. 2016;44:753–756. © 2016 Wiley Periodicals, Inc.
Ecosystem multifunctionality in metacommunities
Authors: Thompson Patrick L. , Gonzalez Andrew
Published: June 2016

Ecosystem multifunctionality, the simultaneous production of multiple ecosystem functions, depends on community diversity, composition, productivity, and spatial scale. In metacommunities, each of these community properties is affected by how species disperse between local patches to track environmental change. Here we use a consumer–resource metacommunity model of resource competition to show how dispersal affects the link between diversity, composition, and ecosystem multifunctionality. When species differ in their functional traits and environmental niche, metacommunity multifunctionality becomes highly dependent upon dispersal, which allows community diversity to be maintained when environmental conditions change. Dispersal promotes multifunctionality in two ways: (1) species sorting, whereby species track local environmental changes by shifting in space, thus preserving diversity and ensuring high biomass productivity, and (2) mass effects, whereby source–sink dynamics allow species to persist in suboptimal environments, thus increasing local diversity. Changing the rate at which species disperse affects the strength of these metacommunity processes, and so metacommunity multifunctionality exhibits a unimodal relationship with dispersal, peaking when dispersal is intermediate. Species‐sorting dynamics also provide spatial insurance whereby compensatory dynamics stabilize the fluctuations of each function through time at the regional scale. However, this does not extend to the local scale, where species sorting results in high temporal variability for each function, even though the overall rates of multifunctionality are high. Our results suggest that metacommunity processes are important determinants of ecosystem multifunctionality, and thus effective management of multiple ecosystem functions requires consideration of landscape connectivity.
Selective depletion of CD11c+CD11b+ dendritic cells partially abrogates tolerogenic effects of intravenous MOG in murine EAE
Authors: Wang Limei , Li Zichen , Ciric Bogoljub , Safavi Farinaz , Zhang Guang‐Xian , Rostami Abdolmohamad
Published: June 2016

Intravenous (i.v.) injection of a soluble myelin antigen can induce tolerance, which effectively ameliorates experimental autoimmune encephalomyelitis (EAE). We have previously shown that i.v. myelin oligodendrocyte glycoprotein (MOG) induces tolerance in EAE and expands a subpopulation of tolerogenic CD11c+CD11b+ dendritic cells (DCs) with an immature phenotype having low expression of IA and co‐stimulatory molecules CD40, CD86, and CD80. Here, we further investigate the role of tolerogenic DCs in i.v. tolerance by injecting clodronate‐loaded liposomes, which selectively deplete CD11c+CD11b+ and immature DCs, but not CD11c+CD8+ DCs and mature DCs. I.v. MOG‐induced suppression of EAE was partially, yet significantly, blocked by CD11c+CD11b+ DC depletion. While i.v. MOG inhibited IA, CD40, CD80, CD86 expression and induced TGF‐β, IL‐27, IL‐10 production in CD11c+CD11b+ DCs, these effects were abrogated after injection of clodronate‐loaded liposomes. Depletion of CD11c+CD11b+ DCs also precluded i.v. autoantigen‐induced T‐cell tolerance, such as decreased production of IL‐2, IFN‐γ, IL‐17 and numbers of IL‐2+, IFN‐γ+, and IL‐17+ CD4+ T cells, as well as an increased proportion of CD4+CD25+Foxp3+ regulatory T cells and CD4+IL‐10+Foxp3− Tr1 cells. CD11c+CD11b+ DCs, through low expression of IA and costimulatory molecules as well as high expression of TGF‐β, IL‐27, and IL‐10, play an important role in i.v. tolerance‐induced EAE suppression.
Calculation of aerosol optical depth in solar radiation for different meteorological conditions
Authors: Mao Qianjun , Yuan Yuan , Zhang Chuanxing , Zhang Liya , Wu Hongjun
Published: June 2016

A multitude of concentrating solar thermal power projects are currently being developed or proposed in many countries. Direct normal irradiance has an important impact on the optical‐thermal conversion efficiency and rate of the plants. Though many researches focus on solar radiation, there are not many to emphasize variable air quality in different meteorological conditions. In this paper, aerosol optical depth of the atmosphere based on four wavelengths for three meteorological conditions in China has been experimented. To obtain solar radiation, two researches have been investigated as follows: the one is to calculate turbidity coefficients of the atmosphere according to Angstrom Law for different spectral aerosol optical depths, and another is to calculate the distribution characteristics of aerosol particles in the atmosphere and aerosol optical depths for the broadband using inversion method of experimental data. The results showed that the average value of turbidity coefficients for a clear day has a minimum of 0.9032 and the standard deviation has a maximum of 0.2870. The results also showed that the sizes of aerosol particle and aerosol optical depths for the broadband based on experimental values are different. The results can provide a reference to accurately calculate solar radiation. © 2016 American Institute of Chemical Engineers Environ Prog, 35: 1801–1808, 2016
Throughput of a cooperative energy harvesting secondary user in cognitive radio networks
Authors: El Shafie Ahmed , Khattab Tamer
Published: June 2016

This paper investigates the maximum throughput of a rechargeable secondary user (SU) sharing the spectrum with a primary user (PU). The SU is assumed to be an energy harvesting node, which harvests energy packets from the environmental energy sources (e.g. solar, wind and acoustics) with a certain harvesting rate. The PU is equipped with a data buffer to store the randomly arrived data packets at its receiver. In addition to its own data buffer, the SU is equipped with another data buffer for storing the unsuccessfully decoded packets at the primary destination in a given time slot due to channel fading. Moreover, it has an energy buffer for storing the energy packets harvested from the environment. We propose a new cooperative cognitive relaying protocol that allows the SU to gain channel access when it relays a fraction of the undelivered primary packets. We consider an interference channel model [or a multipacket reception (MPR) channel model], where simultaneous transmissions can be decoded correctly at the corresponding destinations with certain decoding probabilities characterised by the complement of channel outages under interference. Our proposed protocol exploits the PU's data burstiness because of the random and sporadic packet arrival at its queue. Moreover, the proposed protocol takes advantage of the receivers' MPR capabilities. In addition, it efficiently expends the secondary energy packets under the objective of secondary throughput maximisation. Our numerical results show the benefits of cooperation, receivers' MPR capabilities and secondary energy queue arrival rate on the system's performance from a network layer standpoint. Copyright © 2016 John Wiley & Sons, Ltd.
Concentration–Response Modeling of ECG Data From Early‐Phase Clinical Studies as an Alternative Clinical and Regulatory Approach to Assessing QT Risk — Experience From the Development Program of Lemborexant
Authors: Murphy Patricia J. , Yasuda Sanae , Nakai Kenya , Yoshinaga Takashi , Hall Nancy , Zhou Meijian , Aluri Jagadeesh , Rege Bhaskar , Moline Margaret , Ferry Jim , Darpo Borje
Published: June 2016

Lemborexant is a novel dual orexin receptor antagonist being developed to treat insomnia. Its potential to cause QT prolongation was evaluated using plasma concentration–response (CR) modeling applied to data from 2 multiple ascending‐dose (MAD) studies. In the primary MAD study, placebo or lemborexant (2.5 to 75 mg) was administered for 14 consecutive nights. In another MAD study designed to “bridge” pharmacokinetic and safety data between Japanese and non‐Japanese subjects (J‐MAD), placebo or lemborexant (2.5, 10, or 25 mg) was administered for 14 consecutive nights. QT intervals were estimated using a high‐precision measurement technique and evaluated using a linear mixed‐effects CR model, for each study separately and for the pooled data set. When each study was analyzed separately, the slopes of the CR relationship were shallow and not statistically significant. In the pooled analysis, the slope of the CR relationship was –0.00002 milliseconds per ng/mL (90%CI, –0.01019 to 0.01014 milliseconds). The highest observed Cmax was 400 ng/mL, representing a margin 8‐fold above exposures expected for the highest planned clinical dose. The model‐predicted QTc effect at 400 ng/mL was 1.1 milliseconds (90%CI, –3.49 to 5.78 milliseconds). In neither the J‐MAD study nor the pooled analysis was an effect of race identified. CR modeling of data from early‐phase clinical studies, including plasma levels far exceeding those anticipated clinically, indicated that a QT effect >10 milliseconds could be excluded. Regulatory agreement with this methodology demonstrates the effectiveness of a CR modeling approach as an alternative to thorough QT studies.
Data‐sparse numerical models for SNOM tips
Authors: Hafner Christian , Hiptmair Ralf , Souzangar Pegah
Published: June 2016

We propose a compressed non‐local surface‐impedance‐type boundary condition for the efficient numerical modeling of large geometrically persistent parts in multi‐scale electromagnetic simulations. The underlying compressed model is an approximate Schur complement of finite element Galerkin matrix. Our approach relies on local low‐rank representation in the framework of the
‐matrix storage format. We discuss two ways to build
‐matrix approximations of Schur‐complement matrices: adaptive cross approximation and
‐arithmetics. Profound numerical tests and studies of accuracy are carried out for an axisymmetric setting, employing the open source library AHMED by M. Bebendorf. To demonstrate the use of our method, we build the compressed model for an axisymmetric scanning near‐field optical microscopy tip. The model can be embedded in three‐dimensional tip‐sample simulations. Copyright © 2016 John Wiley & Sons, Ltd.
SHG10 keratinolytic alkaline protease from Bacillus licheniformis SHG10 DSM 28096: Robust stability and unusual non‐cumbersome purification
Authors: Embaby Amira M. , Saeed Hesham , Hussein Ahmed
Published: June 2016

Present study underlines an unusual non‐cumbersome‐powerful strategy for purification of SHG10 keratinolytic alkaline protease from Bacillus licheniformis SHG10 DSM 28096 with robust stability properties. The enzyme was impressively purified to homogeneity with specific activity, purification fold, and yield of 613.82 U mg−1, 58.91 and 99%, respectively, via a sequential two‐step purification strategy: precipitation with 65% (NH4)2SO4 and flow through fractions of DEAE‐cellulose DE 53 column. SDS–PAGE conferred a monomeric enzyme with a molecular mass of 30.4 kDa. The enzyme demonstrated optimal activity at pH (10.0–11.0) and at 65 °C. It exhibited full stability at pH (6.0–11.0) over 38 h at 4 °C and at 65 °C for 15 min. Remarkable enhanced enzyme activity (130.15 and 126.37%) was retained in presence of commercial laundry detergents Oxi and Ariel after 1 h, respectively. Organic solvent stability of the enzyme was verified in butanol, ether, acetonitrile, isopropanol, and chloroform. Imposingly, full storage stability (100%) of the enzyme along 1 year in −20 °C was confirmed. Km–Vmax was 0.00174 mM‐534.2 mM Sub · min−1 · mg protein−1 and 1.266 mg‐28.89 mg Sub · h−1 · mg protein−1 on N‐Suc‐Ala‐Ala‐Pro‐Phe‐pNA and keratin azure, respectively. Robust stability properties of SHG10 keratinolytic alkaline protease along with rapid‐efficient purification underpin its potential commercialization for industrial exploitation.
Impact of anthropogenic induced nitrogen input and liming on phosphorus leaching in forest soils
Authors: Holzmann Stefan , Missong Anna , Puhlmann Heike , Siemens Jan , Bol Roland , Klumpp Erwin , Wilpert Klaus von
Published: June 2016

Phosphorus (P) is essential for sustainable forest growth, yet the impact of anthropogenic impacts on P leaching losses from forest soils is hardly known. We conducted an irrigation experiment with 128 mesocosms from three forest sites representing a gradient of resin extractable P of the A‐horizon. On each site we selected a Fagus sylvatica and a Picea abies managed subsite. We simulated ambient rain (AR), anthropogenic nitrogen input (NI) of 100 kg (ha · a)−1 and forest liming (FL) with a dolomite input of 0.3 Mg (ha · a)−1. Soil solution was extracted from the organic layer, 10 cm depth and 20 cm depth of the mesocosms, and analyzed for molybdate reactive phosphorus (MRP) and molybdate unreactive phosphorus (MUP). Additionally, we separated colloids from the soil solution using Asymmetric Field Flow Fractionation for assessing the colloidal fraction of total element concentrations. NI increased MRP and MUP concentrations for all plots with one exception, while FL decreased MRP and MUP with the exception of another plot. While the irrigation treatments had little impact on the P‐richest site, MRP and MUP concentrations changed strongly at the poorer sites. The colloidal fraction of P in the soil solution equaled 38–47% of the total P load. Nitrogen input and liming also affected the Fe, Al, Ca, and Corg contents of the colloidal fraction.
Importance of cost‐effectiveness and value in cancer care and healthcare policy
Authors: Kang Ravinder , Goodney Philip P. , Wong Sandra L.
Published: June 2016

The cost of cancer care has increased by five fold over the last three decades. As our healthcare system shifts from volume to value, greater scrutiny of interventions with clinical equipoise is required. Traditionally, QALYs and ICER have served as surrogate markers for value. However, this approach fails to incorporate all stakeholders’ viewpoints. Prostate cancer, low risk DCIS, and thyroid cancer are used as a framework to discuss value and cost‐effectiveness. J. Surg. Oncol. 2016;114:275–280. © 2016 Wiley Periodicals, Inc.
Capacitive Detection of Morphine via Cathodically Electropolymerized, Molecularly Imprinted Poly(p‐aminostyrene) Films
Authors: Vergara Aileen V. , Pernites Roderick B. , Tiu Brylee David B. , de Leon Al Christopher C. , Mangadlao Joey D. , Binag Christina A. , Advincula Rigoberto C.
Published: June 2016

Highly sensitive and selective detection of morphine is exhibited using a capacitive transducer coated with cathodically electropolymerized and molecularly imprinted poly(p aminostyrene). Through molecular imprinting, morphine‐specific recognition sites have been fabricated throughout the film, which shows exceptional binding activity toward morphine based from electrochemical capacitance measurements. The thin film sensor has a linear response to morphine solutions with 20–40 × 10−6 m concentrations and a detection limit of 5.95 × 10−6 m. It demonstrates high selectivity toward morphine as compared to other analog molecules including nicotine and cholesterol. The formation of the polymer film is facilitated and monitored using electrochemical‐quartz crystal microbalance and characterized by X‐ray photoelectron spectroscopy. Infrared spectroscopy confirms the loading and removal of the analyte from the film. Based on molecular modeling calculations, strong hydrogen‐bonding interactions between the monomer, cross‐linker, and analyte form a stable pre‐polymerization complex, which is critical in successfully imprinting morphine into the film and effective sensing of the analyte.

image
Angiogenic factors are increased in circulating granulocytes and CD34+ cells of myeloproliferative neoplasms
Authors: Subotički Tijana , Mitrović Ajtić Olivera , Beleslin‐Čokić Bojana B. , Nienhold Ronny , Diklić Miloš , Djikić Dragoslava , Leković Danijela , Bulat Tanja , Marković Dragana , Gotić Mirjana , Noguchi Constance T. , Schechter Alan N. , Skoda Radek C. , Čokić Vladan P.
Published: June 2016

It has been shown that angiogenesis and inflammation play an important role in development of most hematological malignancies including the myeloproliferative neoplasm (MPN). The aim of this study was to investigate and correlate the levels of key angiogenic molecules such as hypoxia‐inducible factor‐1α (HIF‐1α), vascular endothelial growth factor (VEGF) and endothelial nitric oxide synthase (eNOS) in peripheral blood and bone marrow cells of MPN patients, along with JAK2V617F mutation allele burden and effects of therapy. HIF‐1α and VEGF gene expression were decreased, while eNOS mRNA levels were increased in granulocytes of MPN patients. Furthermore, positively correlated and increased VEGF and eNOS protein levels were in negative correlation with HIF‐1α levels in granulocytes of MPN patients. According to immunoblotting, the generally augmented angiogenic factors demonstrated JAK2V617F allele burden dependence only in granulocytes of PMF. The angiogenic factors were largely reduced after hydroxyurea therapy in granulocytes of MPN patients. Levels of eNOS protein expression were stimulated by Calreticulin mutations in granulocytes of essential thrombocythemia. Immunocytochemical analyses of CD34+ cells showed a more pronounced enhancement of angiogenic factors than in granulocytes. Increased gene expression linked to the proinflammatory TGFβ and MAPK signaling pathways were detected in CD34+ cells of MPN patients. In conclusion, the angiogenesis is increased in several cell types of MPN patients supported by the transcriptional activation of inflammation‐related target genes, and is not limited to bone marrow stroma cells. It also appears that some of the benefit of hydroxyurea therapy of the MPN is mediated by effects on angiogenic factors. © 2016 Wiley Periodicals, Inc.
Modified iteration method for solving fractional gas dynamics equation
Authors: Najafi Ramin , Küçük Gökçe Dilek , Çeli̇k Ercan
Published: June 2016

This paper is devoted to the time‐fractional gas dynamics equation with Caputo derivative. Fractional operators are very natural tools to model memory‐dependent phenomena. Modified iteration method is proposed to obtain the approximate and analytical solution of the fractional gas dynamics equation. This method is a combined form of the new iteration method and Laplace transform. Modified iteration method really is powerful and simple method compared with other methods. Existence and uniqueness of solution are proven. Numerical results for different cases of the equation are obtained. Copyright © 2016 John Wiley & Sons, Ltd.
A FIC‐based stabilized mixed finite element method with equal order interpolation for solid–pore fluid interaction problems
Authors: de‐Pouplana Ignasi , Oñate Eugenio
Published: June 2016

A new mixed displacement‐pressure element for solving solid–pore fluid interaction problems is presented. In the resulting coupled system of equations, the balance of momentum equation remains unaltered, while the mass balance equation for the pore fluid is stabilized with the inclusion of higher‐order terms multiplied by arbitrary dimensions in space, following the finite calculus (FIC) procedure. The stabilized FIC‐FEM formulation can be applied to any kind of interpolation for the displacements and the pressure, but in this work, we have used linear elements of equal order interpolation for both set of unknowns. Examples in 2D and 3D are presented to illustrate the accuracy of the stabilized formulation for solid–pore fluid interaction problems. Copyright © 2016 John Wiley & Sons, Ltd.