bluuebunny/crossref_metadata_2025_split huggingface dataset:
Three‐Dimensional Potential Energy Surface of Selected Carbohydrates’ CH/π Dispersion Interactions Calculated by High‐Level Quantum Mechanical Methods
Authors: Kozmon Stanislav , Matuška Radek , Spiwok Vojtěch , Koča Jaroslav 
Published: April 2011

AbstractIn this study we present the first systematic computational three‐dimensional scan of carbohydrate hydrophobic patches for the ability to interact through CH/π dispersion interactions. The carbohydrates β‐d‐glucopyranose, β‐d‐mannopyranose and α‐l‐fucopyranose were studied in a complex with a benzene molecule, which served as a model of the CH/π interaction in carbohydrate/protein complexes. The 3D relaxed scans were performed at the SCC‐DFTB‐D level with 3 757 grid points for both carbohydrate hydrophobic sides. The interaction energy of all grid points was recalculated at the DFT‐D BP/def2‐TZVPP level. The results obtained clearly show highly delimited and separated areas around each CH group, with an interaction energy up to −5.40 kcal mol−1. The results also show that with increasing H⋅⋅⋅π distance these delimited areas merge and form one larger region, which covers all hydrogen atoms on that specific carbohydrate side. Simultaneously, the interaction becomes weaker with an energy of −2.5 kcal mol−1. All local energy minima were optimized at the DFT‐D BP/def2‐TZVPP level and the interaction energies of these complexes were refined by use of the high‐level ab initio computation at the CCSD(T)/CBS level. Results obtained from the optimization suggest that the CH group hydrogen atoms are not equivalent and the interaction energy at the CCSD(T)/CBS level range from −3.54 to −5.40 kcal mol−1. These results also reveal that the optimal H⋅⋅⋅π distance for the CH/π dispersion interaction is approximately (2.310±0.030) Å, and the angle defined as carbon‐hydrogen‐benzene geometrical centre is (180±30)°. These results reveal that whereas the dispersion interactions with the lowest interaction energies are quite strictly located in space, the slightly higher interaction energy regions adopt a much larger space.
ChemInform Abstract: Structure, Thermal Stability and Properties of Li3Sc(BO3)2.
Authors: Cai G. M. , Tao X. M. , Su L. M. , Zheng F. , Yi D. Q. , Chen X. L. , Jin Z. P. 
Published: April 2011

AbstractThe pure and Tb3+‐doped title compound is prepared by solid state reaction of stoichiometric mixtures of Li2CO3, Sc2O3, Tb4O7, and H3BO3 (alumina crucible, 760—860 °C, 48 h).
ChemInform Abstract: YCa3(VO)3(BO3)4: A Kagome Compound Based on Vanadium(III) with a Highly Frustrated Ground State.
Authors: Miiler Wojciech , Christensen Mogens , Khan Arfhan , Sharma Neeraj , Macquart Rene B. , Avdeev Maxim , McIntyre Garry J. , Piltz Ross O. , Ling Chris D. 
Published: April 2011

AbstractThe new title compound is synthesized by reaction of Y2O3, CaCO3, V2O5, and B2O3 (flowing 3.5% H2/Ar, 1000 °C, 7 d).
ChemInform Abstract: Iridium‐Catalyzed Enantioselective Hydrogenation of Cyclic Imines.
Authors: Chang Mingxin , Li Wei , Hou Guohua , Zhang Xumu 
Published: April 2011

AbstractThe iridium complex derived from the axially chiral ferrocene‐based bisphosphine BNP effectively catalyzes the hydrogenation of pyrrolines, tetrahydropyridines, and tetrahydroazepines to give the products with up to 89% enantioselectivity.
ChemInform Abstract: Iridium‐Catalyzed Asymmetric Allylic Amination with Polar Amines: Access to Building Blocks with Lead‐Like Molecular Properties.
Authors: Tosatti Paolo , Horn Joachim , Campbell Amanda J. , House David , Nelson Adam , Marsden Stephen P. 
Published: April 2011

AbstractAllylic carbonates are aminated by a wide range of amines in the presence of a catalyst formed from an iridium complex, a chiral phosphoramidite and a base.
ChemInform Abstract: Direct Carbon—Carbon Bond Formation via Soft Enolization: Aldol Addition of α‐Halogenated Thioesters.
Authors: Yost Julianne M. , Alfie Rachel J. , Tarsis Emily M. , Chong Insun , Coltart Don M. 
Published: April 2011

AbstractThe title reaction proceeds without competing Darzens addition affording α‐chloro‐β‐hydroxy thioesters in moderate to high yields with moderate to good diastereoselectivity.
ChemInform Abstract: Nucleophilic Allylation of N,O‐Acetals with Allylic Alcohols Promoted by Pd/Et3B and Pd/Et2Zn Systems.
Authors: Yamaguchi Yumi , Hashimoto Mariko , Tohyama Katsumi , Kimura Masanari 
Published: April 2011

AbstractThe combinations promote the reaction of cyclic hemiacetals with primary amines to generate cyclic hemiacetals which are in equilibrium with ω‐hydroxyimines.
ChemInform Abstract: Solvent‐Free Synthesis of Aryl Ethers Promoted by Tetrabutylammonium Fluoride.
Authors: Xiong Wei , Ding Quansheng , Chen Jiuxi , Ding Jinchang , Wu Huayue 
Published: April 2011

AbstractThe new simple protocol for the title synthesis of the compounds (III) does not need the usage of an inert gas and can be successfully applied to a large‐scale reaction.
ChemInform Abstract: A Novel Bifunctional Ti(IV) Complex Catalyzed Asymmetric Silylcyanation of Aldehydes.
Authors: Tang Hongying , Zhang Zhongbiao 
Published: April 2011

AbstractA novel Lewis acid and Lewis base bifunctional Ti(IV) complex is formed in situ by treatment of synthesized BINOL ligand with isopropyl titanate(IV), which is an efficient catalyst in the asymmetric trimethylsilylcyanation of aldehydes.
ChemInform Abstract: Multinuclear Pd/Zn Complex‐Catalyzed Asymmetric Alkylative Ring‐Opening Reaction of Oxabicyclic Alkenes.
Authors: Endo Kohei , Tanaka Keisuke , Ogawa Mika , Shibata Takanori 
Published: April 2011

AbstractThe complex catalyst, generated in situ from the (R)‐BINOL‐derived ligand and Pd(OAc)2, is effective to prepare naphthol ring‐opening products with enantioselectivities up to 99% e.e.
ChemInform Abstract: Oxidation‐Initiated Nazarov Cyclization of Vinyl Alkoxyallenes.
Authors: Spencer William T. III , Levin Mark D. , Frontier Alison J. 
Published: April 2011

AbstractA variety of vinyl alkoxyallenes, generated in situ from the propargylic ethers, is oxidized by DMDO to yield bicyclic products or cyclopentene with complete or high diastereoselectivity.
ChemInform Abstract: 2,4‐Disubstituted Thiazoles by Regioselective Cross‐Coupling or Bromine—Magnesium Exchange Reactions of 2,4‐Dibromothiazole.
Authors: Gross Stefan , Heuser Stefan , Ammer Carolin , Hekmann Golo , Bach Thorsten 
Published: April 2011

AbstractThe synthesis of 2‐substituted 4‐bromothiazoles from 2,4‐dibromothiazole (I) is achieved by regioselective Negishi and Stille cross‐coupling reactions.
ChemInform Abstract: Efficient Asymmetric Synthesis of 4H‐Chromene Derivatives Through a Tandem Michael Addition—Cyclization Reaction Catalyzed by a Salen—Cobalt(II) Complex.
Authors: Dong Zhenhua , Liu Xiaohua , Feng Juhua , Wang Min , Lin Lili , Feng Xiaoming 
Published: April 2011

AbstractThe synthesis is air‐tolerant, and the catalyst is prepared easily with readily available reagents.
ChemInform Abstract: L‐Proline‐Catalyzed Five‐Component Domino Reaction Leading to Multifunctionalized 1,2,3,4‐Tetrahydropyridines.
Authors: Jiang Huan‐Feng , Li Jing‐Hao , Chen Zheng‐Wang 
Published: April 2011

AbstractAn efficient synthesis of poly‐substituted tetrahydropyridines (IV) and (VII) is presented, involving the L‐proline‐catalyzed multicomponent reaction of ynones (I) with amines, formaldehyde and malononitrile or β‐dicarbonyl compounds.
ChemInform Abstract: The First Synthesis of Tetrahydrobenzo[b]pyrrolo[2,1‐f][1,6]naphthyridine (III) by the Michael Addition of Butyn‐2‐one to 1‐(2‐Methoxycarbonylvinyl)tetrahydrobenzo[b][1,6]naphthyridine (I).
Authors: Voskressensky L. G. , Vorobiev I. V. , Borisova T. N. , Kulikova L. N. , Bolshov A. V. , Varlamov A. V. 
Published: April 2011

AbstractA mechanisms for the formation of (III) involving a retro‐Stevens rearrangement is proposed.
Activity of temozolomide and bevacizumab in the treatment of locally advanced, recurrent, and metastatic hemangiopericytoma and malignant solitary fibrous tumor
Authors: Park Min S. , Patel Shreyaskumar R. , Ludwig Joseph A. , Trent Jonathan C. , Conrad Charles A. , Lazar Alexander J. , Wang Wei‐Lien , Boonsirikamchai Piyaporn , Choi Haesun , Wang Xuemei , Benjamin Robert S. , Araujo Dejka M. 
Published: April 2011

AbstractBACKGROUND:Hemangiopericytomas and malignant solitary fibrous tumors (HPC/SFT) are rare, closely related sarcomas with unpredictable behavior that respond infrequently to chemotherapy. An optimal systemic treatment strategy for advanced HPC/SFT has not yet been identified.METHODS:We retrospectively analyzed the records of 14 patients with histopathologically confirmed HPC/SFT who were treated at The University of Texas MD Anderson Cancer Center between May 2005 and June 2007. All patients were treated with temozolomide 150 mg/m2 orally on days 1‐7 and days 15‐21 and bevacizumab 5 mg/kg intravenously on days 8 and 22, repeated at 28‐day intervals. Computed tomography assessment of tumor size and density (Choi criteria) was used to determine the best response to therapy. The Kaplan–Meier method was used to estimate progression‐free survival.RESULTS:The median follow‐up period was 34 months. Eleven patients (79%) achieved a Choi partial response, with a median time to response of 2.5 months. Two patients (14%) had stable disease as the best response, and 1 patient (7%) had Choi progressive disease as the best response. The estimated median progression‐free survival was 9.7 months, with a 6‐month progression‐free rate of 78.6%. The most frequently observed toxic effect was myelosuppression.CONCLUSION:Combination therapy with temozolomide and bevacizumab is a generally well‐tolerated and clinically beneficial regimen for HPC/SFT patients. Additional investigation in a controlled, prospective trial is warranted. Cancer 2011;. © 2011 American Cancer Society.
Progress towards the design and numerical analysis of a 3D microchannel biochip separator
Authors: Xue Xiangdong , Marson Silvia , Patel Mayur K. , Bailey Chris , O'Neill William , Topham David , Kay Robert W. , Desmulliez Marc P. Y. 
Published: April 2011

AbstractThis paper reports the design and numerical analysis of a three‐dimensional biochip plasma blood separator using computational fluid dynamics techniques. Based on the initial configuration of a two‐dimensional (2D) separator, five three‐dimensional (3D) microchannel biochip designs are categorically developed through axial and plenary symmetrical expansions. These include the geometric variations of three types of the branch side channels (circular, rectangular, disc) and two types of the main channel (solid and concentric). Ignoring the initial transient behaviour and assuming that steady‐state flow has been established, the behaviour of the blood fluid in the devices is algebraically analysed and numerically modelled. The roles of the relevant microchannel mechanisms, i.e. bifurcation, constriction and bending channel, on promoting the separation process are analysed based on modelling results. The differences among the different 3D implementations are compared and discussed. The advantages of 3D over 2D separator in increasing separation volume and effectively depleting cell‐free layer fluid from the whole cross section circumference are addressed and illustrated. Copyright © 2011 John Wiley & Sons, Ltd.
Comparison of GPU architectures for asynchronous communication with finite‐differencing applications
Authors: Playne D. P. , Hawick K. A. 
Published: April 2011

SUMMARYGraphical processing units (GPUs) are good data‐parallel performance accelerators for solving regular mesh partial differential equations (PDEs) whereby low‐latency communications and high compute to communications ratios can yield very high levels of computational efficiency. Finite‐difference time‐domain methods still play an important role for many PDE applications. Iterative multi‐grid and multilevel algorithms can converge faster than ordinary finite‐difference methods but can be much more difficult to parallelize with GPU memory constraints. We report on some practical algorithmic and data layout approaches and on performance data on a range of GPUs with CUDA. We focus on the use of multiple GPU devices with a single CPU host and the asynchronous CPU/GPU communications issues involved. We obtain more than two orders of magnitude of speedup over a comparable CPU core. Copyright © 2011 John Wiley & Sons, Ltd.
Analysis of the rocking response of rigid blocks standing free on a seismically isolated base
Authors: Vassiliou Michalis F. , Makris Nicos 
Published: April 2011

SUMMARYThis paper examines the rocking response and stability of rigid blocks standing free on an isolated base supported: (a) on linear viscoelastic bearings, (b) on single concave and (c) on double concave spherical sliding bearings. The investigation concludes that seismic isolation is beneficial to improve the stability only of small blocks. This happens because while seismic isolation increase the ‘static’ value of the minimum overturning acceleration, this value remains nearly constant as we move to larger blocks or higher frequency pulses; therefore, seismic isolation removes appreciably from the dynamics of rocking blocks the beneficial property of increasing stability as their size increases or as the excitation pulse period decreases. This remarkable result suggests that free‐ standing ancient classical columns exhibit superior stability as they are built (standing free on a rigid foundation) rather than if they were seismically isolated even with isolation system with long isolation periods. The study further confirms this finding by examining the seismic response of the columns from the peristyle of two ancient Greek temples when subjected to historic records. Copyright © 2011 John Wiley & Sons, Ltd.
Functional diversity of taste cells. A review.
Authors: Bigiani Albertino , Prandi Simone 
Published: April 2011

ABSTRACTOur ability to sense chemicals occurring in food and beverages relies on the operation of specialized epithelial cells called taste cells, found as clusters (taste buds) mainly in the oral cavity. Unlike other sensory cells, such as hair cells in the cochlea, taste cells differ from each other in terms of structural features. At least three main morphotypes are now recognized in mammalian taste buds: Type I, Type II and Type III. Each of them displays specific membrane properties (i.e. ion channels and receptors) as well as intracellular signalling pathways. Some of them are electrically excitable (Type II and Type III), whereas Type I seems to subserve a glial‐like role. They also differ in the way they communicate with nerve terminals: apparently, only Type III cells seem to be able to relay directly information via synaptic contacts, whereas the other types of cells may communicate through less specialized mechanisms, including ATP release through non‐conventional synapses. What is then the significance of these three cell types in the context of taste reception? Although it is not yet possible to draw any definitive conclusion, the emerging view is that functional diversity of taste cells might represent the basis for a ‘sensory processing’ circuitry designed to detect chemicals, as a whole. Copyright © 2011 John Wiley & Sons, Ltd.
A perturbation approach to large eddy simulation of wave‐induced bottom boundary layer flows
Authors: Harris Jeffrey C. , Grilli Stéphan T. 
Published: April 2011

SUMMARYWe present the development, validation, and application of a numerical model for the simulation of bottom boundary layer (BL) flows induced by arbitrary finite amplitude waves. Our approach is based on coupling a ‘near‐field’ local Navier–Stokes (NS) model with a ‘far‐field’ inviscid flow model, which simulates large scale incident wave propagation and transformations over a complex ocean bottom, to the near‐field, by solving the Euler equations, in a fully nonlinear potential flow boundary element formalism. The inviscid velocity provided by this model is applied through a (one‐way) coupling to a NS solver with large eddy simulation (LES), to simulate near‐field, wave‐induced, turbulent bottom BL flows (using an approximate wall boundary condition by assuming the existence of a log‐sublayer). Although a three‐dimensional (3D) version of the model exists, applications of the wave model in the present context have been limited to two‐dimensional (2D) incident wave fields (i.e. long‐crested swells), while the LES of near‐field wave‐induced turbulent flows is fully 3D. Good agreement is obtained between the coupled model results and analytic solutions for both laminar oscillatory BL flow and the steady streaming velocities caused by a wave‐induced BL, even when using open boundary conditions in the NS model. The coupled model is then used to simulate wave‐induced BL flows under fully nonlinear swells, shoaling over a sloping bottom, close to the breaking point. Finally, good to reasonable agreement is obtained with results of well‐controlled laboratory experiments for rough turbulent oscillatory BLs, for both mean and second‐order turbulent statistics. Copyright © 2011 John Wiley & Sons, Ltd.
The Reißeck II pumped storage power station / Das Pumpspeicherkraftwerk (PSKW) Reißeck II
Authors: Freitag Manfred , Larcher Markus , Blauhut Andreas 
Published: April 2011

AbstractThe Reißeck II pumped storage power station under construction for the Verbund Hydro Power AG is part of their current extension project in southern Austria. Features of the new system are the advantages of the rapidly available and easily controllable power output of a pumped storage scheme in generation operation and the possibility of storing hydropower water at times of low energy demand. The upgraded output of 430 MW in generation and pumping operation will achieve an increase of efficiency of the entire plant of up to 40 %. It is advantageous that some essential parts of the existing system (reservoir, tunnel system, infrastructure) can be made use of and will not have to be newly constructed. Starting from the experience of the challenging geological conditions during the construction of the original system, extensive geological investigations were carried out. Both mechanical and conventional tunnelling methods are being used to overcome the height difference of just under 600 m. The wholly underground power station with a tunnel system about 5.3 km long and a powerhouse cavern for two machine sets is planned for full operation in September 2014.Das derzeit im Bau befindliche Pumpspeicherkraftwerk Reißeck II der Verbund Hydro Power AG ist ein aktuelles Erweiterungsprojekt im Süden Österreichs. Wesentliche Merkmale der Neuanlage sind die Vorteile der schnell verfügbaren und gut regelbaren Energieabgabe eines Speicherkraftwerks im Turbinenbetrieb sowie die Möglichkeit zur Speicherung des Triebwassers in Zeiten geringeren Energiebedarfs. Mit einer Ausbauleistung von 430 MW im Turbinen‐ und Pumpbetrieb wird eine Effizienzsteigerung des gesamten Kraftwerksstandorts von bis zu 40 % erreicht. Vorteilhaft ist, dass wesentliche Anlagenteile bestehender Anlagen (Speicher, Triebwasserweg, Infrastruktur) mitbenutzt werden können und nicht neu errichtet werden müssen. Aufbauend auf Erfahrungen und Kenntnisse über die herausfordernden geologischen Verhältnisse bei den Bestandsanlagen wurden umfangreiche geologische Vorerkundungen durchgeführt. Zur Überwindung der knapp 600 m Höhendifferenz kommen sowohl maschinelle als auch konventionelle Vortriebsverfahren zum Einsatz. Die vollständig unterirdisch errichtete Kraftwerksanlage mit einem ca. 5, 3 km langen Triebwasserweg und einem Kavernenkraftwerk für zwei Maschinensätze soll im September 2014 den Vollbetrieb aufnehmen.
Feasibility of audit and feedback to reduce postoperative urinary catheter duration
Authors: Wald Heidi L. , Kramer Andrew M. 
Published: April 2011

AbstractBACKGROUND:Indwelling urinary catheter duration is an important risk factor for catheter‐associated urinary tract infections (CAUTIs).OBJECTIVE:To audit patient‐level postoperative catheter duration and measure the impact of its feedback to nursing staff on postoperative catheter duration and CAUTI rates.DESIGN:Preobservational and postobservational study.SETTING:Two surgical units at an urban academic medical center.PATIENTS:Postoperative patients with indwelling urinary catheters.INTERVENTION:Audit and feedback of postoperative urinary catheter duration to nurses during an educational session.MEASUREMENTS:Patient‐level postoperative catheter duration obtained from electronic clinical documentation. Mean catheter duration and proportion of patients with postoperative catheter duration <3 days were determined.RESULTS:Following the intervention, the mean postoperative catheter duration decreased (1.7‐1.4 days [P = 0.01] on orthopedic surgery, and 2.6 to 2.2 days [P = 0.01] on general surgery). The proportion of patients with catheter duration <3 days increased significantly on orthopedic surgery (86‐92% [P = 0.04]), and nonsignificantly on general surgery (56‐63% [P = 0.14]). When adjusted for length of stay differences, the odds of catheter duration <3 days on general surgery increased from 1.38 (P = 0.14) to 1.69 (P = 0.02). The CAUTI rates did not significantly decrease. The rate on orthopedic surgery dropped from 8.9 infections per 1000 device‐days to 0 (confidence interval [CI], −1.1 to 18.3); on general surgery the rate was constant at 7 infections per 1000 device‐days (CI, −12.1 to 10.8).CONCLUSIONS:Audit and feedback of aggregated patient‐level urinary catheter duration determined from electronic documentation may prove effective in improving urinary catheter management for surgical patients. Journal of Hospital Medicine 2010;. © 2010 Society of Hospital Medicine.
Patient satisfaction with a hospitalist procedure service: Is bedside procedure teaching reassuring to patients?
Authors: Mourad Michelle , Auerbach Andrew D. , Maselli Judith , Sliwka Diane 
Published: April 2011

AbstractBACKGROUND:In recent years, hospital medicine programs have adopted “procedure teams” that supervise residents in performing invasive bedside procedures. The effect of procedure teams on patient satisfaction is unknown.OBJECTIVE:We sought to measure patient satisfaction with procedures performed by a hospitalist‐supervised, intern‐based procedure service (HPS) with a focus on patient perception of bedside communication.DESIGN:This was a prospective survey.METHODS:We surveyed all patients referred to the HPS for bedside thoracentesis, paracentesis, lumbar puncture, and arthrocentesis at a single academic medical center. Following each procedure, surveys were administered to English‐speaking patients who could provide informed consent. Survey questions focused on patients' satisfaction with specific aspects of procedure performance as well as the quality and impact of communication with the patient and between members of the team.RESULTS:Of 95 eligible patients, 65 (68%) completed the survey. Nearly all patients were satisfied or very satisfied with the overall experience (100%), explanation of informed consent (98%), pain control (92%), and expertise (95%) of physicians. The majority of patients were satisfied with procedure duration (88%) and in those with therapeutic procedures most (89%) were satisfied with improvement in symptoms. Hearing physicians discuss the procedure at the bedside was reassuring to most patients (84%), who felt this to be a normal part of doing a procedure (94%).CONCLUSIONS:Patients are highly satisfied with procedure performance by supervised trainees, and many patients were reassured by physician communication during the procedure. These results suggest that patient experience and teaching can be preserved with a hospitalist‐supervised procedure service. Journal of Hospital Medicine 2011. © 2011 Society of Hospital Medicine.