bluuebunny/crossref_metadata_2025_split huggingface dataset:
ChemInform Abstract: PINAKOLIN‐UMLAGERUNG DITERTIAERER GLYKOLE DER CHINUCLIDIN‐REIHE
Authors: MIKHLINA E. E. , YANINA A. D. , TURCHIN K. F. , FILIPPENKO T. YA. , ERMAKOV A. I. , SHEINKER YU. N. , YAKHONTOV L. N. 
Published: March 2016

AbstractDie bei der Dehydratisierung der Chinuclidinglykole (I) mit H2SO4 neben den Acylchinuclidinen (II) entstehenden Ketone werden H‐NMR‐ und massenspektrometrisch als die Pinakolin‐Umlagerungsprodukte (III) identifiziert.
ChemInform Abstract: DIE DIANIONEN VON 1,7‐ UND 1,6‐METHANO‐(12)ANNULEN NEUE AROMATISCHE 14PI‐ELEKTRONENSYSTEME
Authors: OTH JEAN F. M. , MUELLEN KLAUS , KOENIGSHOFEN HEINRICH , MANN MAX , SAKATA YOSHITERU , VOGEL EMANUEL 
Published: March 2016

AbstractDie Methanoannulene (I) und (III) lassen sich elektrochemisch oder mit Li (oder Na) in deuteriertem THF zu den Dianionen (II) bzw. (IV) reduzieren (bei der Elektroreduktion entstehen daneben Radikalanionen).
ChemInform Abstract: FORMATION OF 1,3,4,5,6‐PENTACHLORO‐4‐METHOXY‐CYCLOHEXENE FROM THE CHLORINE CHLORINATION OF 4‐CHLORO‐ANISOLE
Authors: WATSON W. D. , HEESCHEN J. P. 
Published: March 2016

AbstractDie Chlorierung von Anisol (I) liefert über das auch unabhängig eingesetzte 4‐Chloranisol (II) die Verbindung (III), aus der das Pentachlor‐methoxy‐cyclohexen (IV) entsteht.
ChemInform Abstract: ALKYLATED DISULFIDES, A DEGENERATE REARRANGEMENT
Authors: KIM JHONG K. , CASERIO MARJORIE C. 
Published: March 2016

AbstractDie Reaktion des Sulfoniumsalzes (I) mit Dimethylsulfid (IIa) führt zur Bildung der Produkte (IIIa) und (IV).
ChemInform Abstract: REAKTIONEN MIT PHENYLAMINOALUMINIUM 3. MITT. UMSETZUNG VON (N‐ALKYLPHENYLAMINO)ALUMINIUM MIT ALDIMINEN
Authors: HOBERG HEINZ 
Published: March 2016

AbstractDie Phenylaminoaluminium‐Derivate (I) reagieren mit den Aldiminen (II) durch Anlagerung der C=N‐Gruppe an das ortho‐Wasserstoffatom der Phenylgruppe unter Bildung der Benzhydrylidenaniline (III).
ChemInform Abstract: PREPARATION OF DIAZO PHENYL SULFIDES, KINETICS AND MECHANISM OF THE DIAZO COUPLING REACTION OF P‐NITROBENZENEDIAZO PHENYL SULFIDE WITH BETA‐NAPHTHOL UNDER VARIOUS CONDITIONS
Authors: SAKLA ALFY BADIE , MASOUD NABIL KHALIL , SAWIRIS ZAKI , EBAID WAGIH SADIK 
Published: March 2016

AbstractDie aus den diazotierten Arylaminen (I) mit Thiophenol (II) bei schwach saurem pH erhaltenen Diazophenylsulfide (III) kuppeln mit β‐Naphthol zu den Azofarbstoffen (IV).
ChemInform Abstract: ISOXAZOLES PART 22, A NEW SYNTHESIS OF 4‐ISOXAZOLINES AND THEIR THERMAL CONVERSION INTO PYRROLES
Authors: ADACHI I. , HARADA K. , MIYAZAKI R. , KANO H. 
Published: March 2016

AbstractDie Isoxazoliumperchlorate (I) reagieren mit Grignardverbindungen zu den 4‐Isoxazolinderivaten (II) sowie zu den Ringöffnungsprodukten (III).
ChemInform Abstract: PREPARATION AND SYNTHETIC USES OF (2‐(ARYLAZO)PHENYL)‐MERCURIALS
Authors: CROSS R. J. , TENNENT N. H. 
Published: March 2016

Abstracto‐Nitrobenzolsulfenylhalogenide (III), die durch Halogenierung des Disulfids (I) in Tetrachlorkohlenstoff zugänglich sind, setzen sich mit Anilinen (IV) zu o‐Nitrobenzolsulfenaniliden (V) und den Anilinhydrohalogeniden (VI) um.
ChemInform Abstract: THERMAL DECOMPOSITION OF ANIONIC ORGANOALUMINIUM COMPOUNDS PART 4, THE FORMATION OF ALKALI METAL TETRAMETHYLALUMINATES AND THE CRYSTAL STRUCTURE OF RB(AL(CH3)4)
Authors: ATWOOD J. L. , HRNCIR D. C. 
Published: March 2016

AbstractDie Thermolyse oder Photolyse der Azido‐Komplexe (I) bei 180°C in aromatischen Lösungsmitteln liefert in quantitativen Ausbeuten die Alkalimetall‐tetramethylaluminate (II) und die Organo‐Aluminiumderivate (III).
ChemInform Abstract: DITERTIARY ALKYLPHOSPHINE DERIVATIVES OF THE GROUP VI METAL CARBONYLS AND THEIR OXIDATION WITH IODINE
Authors: CONNOR JOSEPH A. , MCEWEN GERALD K. , RIX COLIN J. 
Published: March 2016

AbstractDie Darstellung der Tris‐[diphosphin]‐Dimeren (I) erfolgt durch Umsetzung von Tricarbonylcycloheptatrien‐Mo bzw. ‐Cr oder Tricarbonyl‐tris‐[acetonitril]‐Wmit dem Diphosphin.
ChemInform Abstract: A Matrix Isolation and Computational Study of Molecular Palladium Fluorides: Does PdF6 Exist?
Authors: Wilson Antony V. , Nguyen Timothy , Brosi Felix , Wang Xuefeng , Andrews Lester , Riedel Sebastian , Bridgeman Adam J. , Young Nigel A. 
Published: March 2016

AbstractBinary palladium fluorides from PdF to PdF6 are investigated by matrix‐isolation methods using thermal evaporation and laser ablation to generate Pd atoms for reaction with F2‐doped Ar and Ne matrices as well as neat F2 matrices.
ChemInform Abstract: Investigation of the Thermal Stability of NdxScyZr1‐x‐yO2‐δ Materials Proposed for Inert Matrix Fuel Applications.
Authors: Hayes John R. , Grosvenor Andrew P. , Saoudi Mouna 
Published: March 2016

AbstractThe thermal stability and local and long‐range structures in the title series of materials (obtained by a coprecipitation method) are characterized by powder XRD, SEM, and X‐ray absorption spectroscopy.
ChemInform Abstract: Pb4(OH)4(BrO3)3(NO3): An Example of SHG Crystal in Metal Bromates Containing π‐Conjugated Planar Triangle.
Authors: Kong Fang , Hu Chun‐Li , Liang Ming‐Li , Mao Jiang‐Gao 
Published: March 2016

AbstractSingle crystals of Pb4(OH)4(BrO3)3(NO3) (I) are prepared by hydrothermal reaction of aqueous Pb(NO3)2, KBrO3, and KOH in the molar ratio of 1:2:0.5 (autoclave, 100 °C, 3 d, 10% yield).
ChemInform Abstract: Ferromagnetism Induced by Substitution of the Iron(IV) Ion by an Unusual High‐Valence Nickel(IV) Ion in Antiferromagnetic SrFeO3.
Authors: Seki Hayato , Hosaka Yoshiteru , Saito Takashi , Mizumaki Masaichiro , Shimakawa Yuichi 
Published: March 2016

AbstractSrFe1‐xNixO3 (x = 0, 0.1, 0.2, 0.4, 0.5) with unusual high‐valence FeIV and NiIV ions are obtained by calcining stoichiometric amounts of Fe2O3 and NiO in air (1273 K, 1 d) followed by hot press sintering of the latter with appropriate amounts of SrO2 and KClO4 (Pt capsule in multianvil apparatus, 1273 K, 10 GPa (x = 0—0.2) or 15 GPa x = 0.4 and 0.5).
ChemInform Abstract: Dodecanuclear 3d/4f‐Metal Clusters with a ′Star of David′ Topology: Single‐Molecule Magnetism and Magnetocaloric Properties.
Authors: Alexandropoulos Dimitris I. , Cunha‐Silva Luis , Lorusso Giulia , Evangelisti Marco , Tang Jinkui , Stamatatos Theocharis C. 
Published: March 2016

AbstractCompounds (IIIa‐f) are characterized by single crystal XRD and magnetic measurements.
ChemInform Abstract: Synthesis and Properties of Nanocrystalline π‐SnS — A New Cubic Phase of Tin Sulfide.
Authors: Abutbul R. E. , Segev E. , Zeiri L. , Ezersky V. , Makov G. , Golan Y. 
Published: March 2016

AbstractCubic π‐SnS nanoparticles are precipitated by melting tin ethylxanthate as precursor and octadecylamine (120 °C, 30 min) after which (Tms)2NH is added under further heating to 220 °C (2 h) before being transferred to a 1:1 mixture of CHCl3 and MeOH.
ChemInform Abstract: Syntheses, Structural Characterization, and Catalytic Properties of Di‐ and Trinickel Polyoxometalates.
Authors: Guo Weiwei , Lv Hongjin , Bacsa John , Gao Yuanzhe , Lee Je Seong , Hill Craig L. 
Published: March 2016

AbstractThe sandwich‐type polyoxometalate Na8Li12 [Ni2(P2W15O56)2] ·74H2O (I) is obtained by slow evaporation of a solution containing NiCl2 and Na3PO4 in 4 M LiCl at pH 8 to which Na12[α‐P2W15O56] is added (60 °C, 1 h, 40% yield).
ChemInform Abstract: Synthesis, Structure, and Magnetic Properties of A2Cu5(TeO3)(SO4)3 (OH)4 (A: Na, K): The First Compounds with a 1D Kagome Strip Lattice.
Authors: Tang Yingying , Guo Wenbin , Xiang Hongping , Zhang Suyun , Yang Ming , Cui Meiyan , Wang Nannan , He Zhangzhen 
Published: March 2016

AbstractSingle crystals of the title compounds are prepared by hydrothermal reaction of 1.5:0.5:2 molar mixtures of CuSO4, TeO2, and NaOH or KOH (autoclave, 190 °C, 5 d; cooling rate of ≈3 °C/h).
ChemInform Abstract: Solid‐Solution Alloying of Immiscible Metals at the Nanoscale: Ir and Au.
Authors: Park Sun Hwa , Park Hyun Min , Han Sang Soo , Han Sang Yun , Song Jae Yong 
Published: March 2016

AbstractNanoscale solid solutions of Ir and Au over a wide compositional range and a layer thickness of 80 nm are obtained by electrochemical deposition using a 90 nm sputtered Au film on a Si wafer substrate as working electrode in an aqueous electrolyte containing IrCl3 (25 μM) and HAuCl4 (12.5 μM) at 323 K.
ChemInform Abstract: Direct Asymmetric Aldol Reactions Catalyzed by trans‐4‐Hydroxy‐(S)‐prolinamide in Solvent‐Free Conditions.
Authors: Yadav Geeta Devi , Singh Surendra 
Published: March 2016

AbstractThe direct aldol reaction of aryl aldehydes (I) with cyclohexanone (II) affords the anti‐aldol products (III) in high yields and enantioselectivities.
ChemInform Abstract: Amberlite IR‐120H: An Efficient and Recyclable Heterogeneous Catalyst for the Synthesis of Pyrrolo[1,2‐a]quinoxalines and 5′H‐Spiro[indoline‐3,4′‐pyrrolo[1,2‐a]quinoxalin]‐2‐ones.
Authors: Kamal Ahmed , Babu Korrapati Suresh , Kovvuri Jeshma , Manasa Vindravath , Ravikumar A. , Alarifi Abdullah 
Published: March 2016

AbstractAmberlite‐catalyzed reactions of pyrrole (II) with aldehydes or isatine derivatives allow the synthesis of the title species under mild conditions in the absence of an oxidant.
ChemInform Abstract: Visible‐Light‐Catalyzed Direct Benzylic C(sp3)—H Amination Reaction by Cross‐Dehydrogenative Coupling.
Authors: Pandey Ganesh , Laha Ramkrishna 
Published: March 2016

AbstractA novel photolytic cross‐dehydrogenative coupling of Weinreb amides with benzylic C(sp3)—H compounds is developed to yield N‐allylated‐N‐methoxy amides.
ChemInform Abstract: Radical N‐Cyanation of Sulfoximine Through Acetonitrile C—CN Cleavage.
Authors: Hu Weiming , Teng Fan , Peng Haibo , Yu Jintao , Sun Song , Cheng Jiang , Shao Ying 
Published: March 2016

AbstractThe N‐cyanation also works well with guanidine (IVa) whereas benzophenone imine gives the target product in only low yield.
ChemInform Abstract: HBF4‐Catalyzed Nucleophilic Substitutions of Propargylic Alcohols.
Authors: Barreiro Elena , Sanz‐Vidal Alvaro , Tan Eric , Lau Shing‐Hing , Sheppard Tom D. , Diez‐Gonzalez Silvia 
Published: March 2016

AbstractThe catalytic activity of aqueous HBF4 in propargylation reactions is presented.
ChemInform Abstract: Synthesis of Endoperoxides by Domino Reactions of Ketones and Molecular Oxygen.
Authors: Novkovic L. , Trmcic M. , Rodic M. , Bihelovic F. , Zlatar M. , Matovic R. , Saicic R. N. 
Published: March 2016

AbstractThe title reactions afford cyclic hydroperoxy acetals.
ChemInform Abstract: Suzuki—Miyaura C—C Coupling Reactions Catalyzed by a Homogeneous and Nanosilica Supported Palladium(II) N‐Heterocyclic Carbene Complex Derived from 3,5‐Di(1‐imidazolyl)pyridine.
Authors: Pahlevanneshan Zari , Moghadam Majid , Mirkhani Valiollah , Tangestaninejad Shahram , Mohammadpoor‐Baltork Iraj , Rezaei Saghar 
Published: March 2016

AbstractBiphenyls (III) are synthesized by Suzuki—Miyaura C—C coupling reactions between aryl halides (I) and phenylboronic acid (II) in good to excellent yields.
ChemInform Abstract: Hauser—Heck: Efficient Synthesis of γ‐Aryl‐β‐ketoesters en Route to Substituted Naphthalenes.
Authors: Wagner Frederic , Harms Klaus , Koert Ulrich 
Published: March 2016

AbstractA wide range of the title ketoesters is easily accessible in one step from various aryl bromides and bis(trimethylsilyl) enol ethers using a novel Hauser—Heck combination.
ChemInform Abstract: Bismuth‐Catalyzed Synthesis of Anthracenes via Cycloisomerization of O‐Alkynyldiarylmethane.
Authors: Park Jungmin , Choi Hyuck , Lee Deug‐Chan , Lee Kooyeon 
Published: March 2016

AbstractThis novel method is advantageous with regards to operational simplicity, mild reaction conditions, and short reaction times.
ChemInform Abstract: tert‐Butoxide‐Mediated Arylation of 1‐Acetylindolin‐3‐ones with Diaryliodonium Salts.
Authors: Zhang Yanxia , Han Jianwei , Liu Zhen‐Jiang 
Published: March 2016

AbstractCompound (IIIa) can be further alkylated by using allyl or benzyl bromide to give the corresponding disubstituted products.
ChemInform Abstract: Stereodivergent Dual Catalytic α‐Allylation of Protected α‐Amino‐ and α‐Hydroxyacetaldehydes.
Authors: Sandmeier Tobias , Krautwald Simon , Zipfel Hannes F. , Carreira Erick M. 
Published: March 2016

AbstractThe iridium‐ and amine‐catalyzed substitution of racemic allylic alcohols with in situ generated chiral enamines affords useful γ,δ‐unsaturated aldehyde building blocks.
ChemInform Abstract: A Palladium‐ and Copper‐Catalyzed Synthesis of Dihydro[1,2‐b]indenoindole‐9‐ol and Benzofuro[3,2‐b]indolines: Metal‐Controlled Intramolecular C—C and C—O Bond‐Forming Reactions.
Authors: Boominathan Siva Senthil Kumar , Wang Jeh‐Jeng 
Published: March 2016

AbstractStarting from the same precursors, indenoindole derivatives are conveniently obtained by palladium‐catalyzed tandem α‐arylation/nucleophilic addition, whereas the copper‐catalyzed cascade approach involving a nucleophilic addition/Ullman‐type C—O coupling affords benzofuroindolines.
ChemInform Abstract: Fe3O4@SiO2·HM·SO3H as a Recyclable Heterogeneous Nanocatalyst for the Microwave‐Promoted Synthesis of 2,4,5‐Trisubstituted Imidazoles under Solvent Free Conditions.
Authors: Naeimi Hossein , Aghaseyedkarimi Dorsa 
Published: March 2016

AbstractA simple, highly versatile, and efficient synthesis of imidazoles (III) is achieved through a three‐component one‐pot reaction catalyzed by an ionic liquid coated nano magnetic catalyst.
ChemInform Abstract: Ligand‐Free Pd/C‐Catalyzed One‐Pot, Three‐Component Synthesis of Aryl‐Substituted Benzimidazoles by Hydrogen‐Transfer and Suzuki Reactions in Water.
Authors: Xu Chen , Xiao Zhi‐Qiang , Li Hong‐Mei , Han Xin , Wang Zhi‐Qiang , Fu Wei‐Jun , Ji Bao‐Ming , Hao Xin‐Qi , Song Mao‐Ping 
Published: March 2016

AbstractAn efficient protocol is developed for the ligand‐free and heterogeneous Pd‐C‐catalyzed one‐pot, three‐component synthesis of aryl‐substituted benzimidazoles from benzyl alcohols by using water as the solvent.
ChemInform Abstract: 2‐Allylaminothiazole and 2‐Allylaminodihydrothiazole Derivatives: Synthesis, Characterization, and Evaluation of Bioactivity.
Authors: Studzinska Renata , Karczmarska‐Wodzka Aleksandra , Kozakiewicz Anna , Kolodziejska Renata , Paprocka Renata , Wroblewski Marcin , Augustynska Beata , Modzelewska‐Banachiewicz Bozena 
Published: March 2016

Abstract2‐Allylaminodihydrothiazole derivatives (III) are synthesized by condensation of allylthiourea (I) with haloesters (II) in alkaline medium, whereas 2‐allylaminothiazole derivatives (V) are obtained by condensation of (I) with chlorooxoesters (IV) via acetal as intermediate compound, both of them with good yields.
ChemInform Abstract: Zinc(II)‐Mediated Generation of 5‐Amino Substituted 2,3‐Dihydro‐1,2,4‐oxadiazoles and Their Further ZnII‐Catalyzed and O2‐Involving Transformations.
Authors: Smirnov Andrey S. , Yandanova Ekaterina S. , Bokach Nadezhda A. , Starova Galina L. , Gurzhiy Vladislav V. , Avdontceva Margarita S. , Zolotarev Andrey A. , Kukushkin Vadim Yu. 
Published: March 2016

AbstractOxadiazole derivatives [(III) and (V)] are selectively synthesized through a one‐step route under mild conditions by Zn(II)‐activated reaction of N‐alkyl ketonitrones (I) with cyanamides (II).
ChemInform Abstract: Me3N‐Promoted Synthesis of 2,3,4,4a‐Tetrahydroxanthen‐1‐one: Preparation of Thiosemicarbazone Derivatives, Their Solid State Self‐Assembly and Antimicrobial Properties.
Authors: Hameed Aminah , Shafiq Zahid , Yaqub Muhammad , Hussain Mazhar , Hussain Muhammad Ajaz , Afzal Muhammad , Tahir Muhammad Nawaz , Naseer Muhammad Moazzam 
Published: March 2016

AbstractThe title compound (III) is synthesized in high yield by Me3N‐promoted domino Baylis—Hillman/oxa‐Michael reaction sequence and smoothly converted into xanthene‐based thiosemicarbazones (V).
ChemInform Abstract: Copper‐Mediated Remote C—H Bond Chalcogenation of Quinolines on the C5 Position.
Authors: Zhu Longzhi , Qiu Renhua , Cao Xin , Xiao Song , Xu Xinhua , Au Chak‐Tong , Yin Shuang‐Feng 
Published: March 2016

Abstract8‐Aminoquinoline substrates can be readily substituted at the 5‐position in the presence of CuBr2.
ChemInform Abstract: A Catalytic Route to Dibenzodiazepines Involving Buchwald—Hartwig Coupling: Reaction Scope and Mechanistic Consideration.
Authors: Peixoto Daniela , Locati Abel , Marques Carolina S. , Goth Albertino , Ramalho J. P. Prates , Burke Anthony J. 
Published: March 2016

AbstractThe key step of the title synthesis is Pd‐catalyzed C—N coupling of o‐bromoaldimines with o‐bromoanilines.
ChemInform Abstract: Intramolecular, Pd/Cu‐Co‐Catalyzed P—C Bond Cleavage and Addition onto an Alkyne: A Route to Benzophospholes.
Authors: Zhou Yang , Gan Zhenjie , Su Bo , Li Jun , Duan Zheng , Mathey Francois 
Published: March 2016

AbstractBenzophospholes are obtained by intramolecular cyclization reactions of phosphinophenylalkynes involving a C—P bond cleavage and arylphosphination of the CC bond using a Pd(OAc)2/CuI bimetallic catalyst system.
ChemInform Abstract: DES as a Green Solvent to Prepare 1,2‐Bis‐organylseleno Alkenes. Scope and Limitations.
Authors: Lopes Eric F. , Goncalves Loren C. , Vinueza Julio C. G. , Jacob Raquel G. , Perin Gelson , Santi Claudio , Lenardao Eder J. 
Published: March 2016

AbstractThe use of choline chloride/urea as a deep eutectic solvent (DES) in the synthesis of vinyl selenides is described.
ChemInform Abstract: Netamines O—S, Five New Tricyclic Guanidine Alkaloids from the Madagascar Sponge Biemna laboutei, and Their Antimalarial Activities.
Authors: Gros Emmanuelle , Martin Marie‐Therese , Sorres Jonathan , Moriou Celine , Vacelet Jean , Frederich Michel , Aknin Maurice , Kashman Yoel , Gauvin‐Bialecki Anne , Al‐Mourabit Ali 
Published: March 2016

AbstractNetamines O (I) and Q (III) are found to be moderately cytotoxic, whereas Netamines O, P (IIa) and Q exhibit antiplasmodial activities.
ChemInform Abstract: Carboranes as a Tool to Tune Phosphorescence
Authors: Li Xiang , Yan Hong , Zhao Qiang 
Published: March 2016

AbstractReview: [design strategies and synthetic procedures leading to carborane‐functionalized phosphorescent transition metal complexes, the influence of carboranes on the optical properties of these complexes and the promising optical applications of this interesting class of phosphorescent materials; 23 refs.
Application of ultrasound Doppler technique for in‐line rheological characterization and flow visualization of concentrated suspensions
Authors: Kotzé Reinhardt , Wiklund Johan , Haldenwang Rainer 
Published: March 2016

AbstractUltrasonic velocity profiling (UVP) is a technique that can measure an instantaneous one‐dimensional velocity profile in a fluid containing particles across the ultrasonic beam axis or measurement line. A method for in‐line rheometry combining the UVP technique with pressure difference (PD) measurements (UVP + PD), was developed and improved at SP − Technical Research Institute of Sweden and the Cape Peninsula University of Technology, South Africa. The UVP + PD methodology allows measurements that are not possible with common rheometers such as radial velocity profiles and yield stress directly in‐line and under true dynamic process conditions. Furthermore, it has advantages over commercially available process rheometers and offline instruments in being non‐invasive, applicable to opaque and concentrated suspensions, and having small sensor dimensions. It has been evaluated for several potential industrial applications including paper pulp, foods, transient flows, and model mineral suspensions. Similarly, the UVP technique can be applied to an open‐channel flow by combining flow depth measurements to obtain rheological properties in‐line. Industrial fluids, such as thickened pastes, commonly found in tailings transportation exhibit wide particle size distributions, large particle sizes, and very high viscosities. These industrial fluids cause strong attenuation of the ultrasound energy, which can significantly distort velocity profiles measured with the UVP technique or even make it impossible to conduct flow measurements. Initial results obtained in concentrated cement pastes and grouts (bentonite and kaolin clay) showed that UVP is a feasible and promising technique for flow characterization in viscous fluids.
A new deadlock resolution protocol and message matching algorithm for the extreme‐scale simulator
Authors: Engelmann Christian , Naughton Thomas 
Published: March 2016

SummaryInvestigating the performance of parallel applications at scale on future high‐performance computing (HPC) architectures and the performance impact of different HPC architecture choices is an important component of HPC hardware/software co‐design. The Extreme‐scale Simulator (xSim) is a simulation toolkit for investigating the performance of parallel applications at scale. xSim scales to millions of simulated Message Passing Interface (MPI) processes. The xSim toolkit strives to limit simulation overheads in order to maintain performance and productivity criteria. This paper documents two improvements to xSim: (1) a new deadlock resolution protocol to reduce the parallel discrete event simulation overhead and (2) a new simulated MPI message matching algorithm to reduce the oversubscription management cost. These enhancements resulted in significant performance improvements. The simulation overhead for running the NASA Advanced Supercomputing Parallel Benchmark suite dropped from 1,020% to 238% for the conjugate gradient benchmark and 102% to 0% for the embarrassingly parallel benchmark. Additionally, the improvements were beneficial for reducing overheads in the highly accurate simulation mode of xSim, which is useful for resilience investigation studies for tracking intentional MPI process failures. In the highly accurate mode, the simulation overhead was reduced from 37,511% to 13,808% for conjugate gradient and from 3,332% to 204% for embarrassingly parallel. Copyright © 2016 John Wiley & Sons, Ltd.
Spectacular Rate Enhancement of the Diels–Alder Reaction at the Ionic Liquid/n‐Hexane Interface
Authors: Beniwal Vijay , Manna Arpan , Kumar Anil 
Published: March 2016

AbstractThe use of the ionic liquid/n‐hexane interface as a new class of reaction medium for the Diels–Alder reaction gives large rate enhancements of the order of 106 to 108 times and high stereoselectivity, as compared to homogeneous media. The rate enhancement is attributed to the H‐bonding abilities and polarities of the ionic liquids, whereas the hydrophobicity of ionic liquids was considered to be the factor in controlling stereoselectivity.
Tuning the Activation Wavelength of Photochromic Oxazines
Authors: Swaminathan Subramani , Garcia‐Amorós Jaume , Thapaliya Ek Raj , Nonell Santi , Captain Burjor , Raymo Françisco M. 
Published: March 2016

AbstractThe activation wavelength of a photochromic oxazine can be shifted bathochromically with the introduction of a methoxy substituent on the chromophore responsible for initiating the photochemical transformation. This structural modification permits switching under mild illumination conditions, enhances the photoisomerization quantum yield and ensures outstanding fatigue resistance. Thus, these results can guide the design of new members of this family of photoresponsive molecular switches with improved photochemical and photophysical properties.