bluuebunny/crossref_metadata_2025_split huggingface dataset:
The importance of accurate interaction potentials in the melting of argon nanoclusters
Authors: Pahl E. , Calvo F. , Schwerdtfeger P. 
Published: April 2009

AbstractThe melting temperatures of argon clusters ArN (N = 13, 55, 147, 309, 561, and 923) and of bulk argon have been obtained from exchange Monte Carlo simulations and are compared using different two‐body interaction potentials, namely the standard Lennard–Jones (LJ), Aziz and extended Lennard–Jones (ELJ) potentials. The latter potential has many advantages: while maintaining the computational efficiency of the commonly used LJ potential, it is as accurate as the Aziz potential but the computer time scales more favorably with increasing cluster size. By applying the ELJ form and extrapolating the cluster data to the infinite system, we are able to extract the melting point of argon already in good agreement with experimental measurements. By considering the additional Axilrod–Teller three‐body contribution as well, we calculate a melting temperature of T = 84.7 K compared to the experimental value of T = 83.85 K, whereas the LJ potential underestimates the melting point by more than 7 K. Thus melting temperatures within 1 K accuracy are now feasible. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Structures of tri‐, tetra‐, and hexahydrated hydride anion clusters
Authors: Lee Han Myoung , Anick David J. , Kim Kwang S. 
Published: April 2009

AbstractWe have reinvestigated the structures of hydrated hydride anion clusters, using density functional theory and high‐level ab initio theory. We find new low‐lying energy structures for H−(H2O)n=3,4,6 which are compatible with previously reported structures. The binding energies, electronic properties, and IR spectra of these competing low‐energy hydrated hydride anion clusters are reported to facilitate experiments. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
A theoretical study of molecular conduction. V. NEGF‐based MP2 approach
Authors: Shimazaki Tomomi , Yamashita Koichi 
Published: April 2009

AbstractThe conductivity of single molecules has received much attention, because achieving it is a fundamental requirement for developing molecular‐scale electronics. On the other hand, electron correlation is very important to investigate various features of molecules. We report on a nonequilibrium Green's function (NEGF)‐based second‐order Møller–Plesset (MP2) approach to accommodate the effect of electron correlation. The NEGF‐based MP2 method reduces to an ordinary MP2 method for an isolated molecule, if the molecule does not interact with semi‐infinite electrodes. Moreover, we calculate the theoretical current and the conductance of benzenedithiol and fluoro‐benzenedithiol molecules using this technique. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Electronic structures of lanthanide monofluorides in the ground state: Frozen‐core Dirac–Fock–Roothaan calculations
Authors: Wasada‐Tsutsui Yuko , Watanabe Yoshihiro , Tatewaki Hiroshi 
Published: April 2009

AbstractWe discuss the ground states of LnF for all the lanthanides, based on Dirac–Fock–Roothaan (DFR) calculations with average‐configuration in the reduced frozen‐core approximation. The electron configurations of the ground states are (4f)n−1(5d)1(6s)1 for LaF ∼ NdF, (4f)n(6s)1 for PmF and SmF, and (4f)n−1(6s)2 for EuF ∼ LuF, in contrast to the (4f)n(6s)1 configurations of the gaseous cation, Ln+. Although the ground state configuration varies, the bonding character in the ground states is ionic for all LnF; a single electron is transferred from the Ln atom to the F atom. We also discuss the excited states having configurations (4f)n−1(6s)2, (4f)n−1(5d)1(6s)1, and (4f)n (6s)1. The complete active space configuration interaction calculations were performed for GdF, using two kinds of DFR spinor sets, one of which is a nonrelativistic‐like spinor set and the other relativistic one. The nonrelativistic‐like spinor set gives 8Σ− like (nonrelativistic like) ground state, which is consistent with the experiment. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Quasi‐classical trajectory study on He+H/D/T reactions
Authors: Xu Wen‐Wu , Liu Xin‐Guo , Luan Shi‐Xia , Zhang Qing‐Gang 
Published: April 2009

AbstractThe trajectory calculations of He+H, He+D and He+T reactions on the Palmieri potential energy surface (Palmieri et al., Mol Phys, 2000, 98, 1835) have been carried out to study the isotope effect on stereodynamics at the collision energy of 50 kcal/mol. The distributions of dihedral angle P (ϕr) and the distributions of angle between and ′, P (θr) are discussed. The product rotational alignment parameters 〈P2(′●)〉 for the title reactions are compared with the mass factors. Furthermore, the angular distributions of the product rotational vectors in the form of polar plot in θr and ϕr are calculated. The calculations indicate that the stereodynamics properties of the title reactions are sensitive to the mass factor and the long range interaction of ion‐molecule reaction. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Potential energy surface of the 12A′ Li2 + Li doublet ground state
Authors: Byrd Jason N. , Montgomery John A. , Michels H. Harvey , Côté Robin 
Published: April 2009

AbstractThe lowest doublet electronic state for the lithium trimer (12A′) is calculated for use in three‐body scattering calculations using the valence electron FCI method with atomic cores represented using an effective core potential. It is shown that an accurate description of core‐valence correlation is necessary for accurate calculations of molecular bond lengths, frequencies and dissociation energies. Interpolation between 12A′ ab initio surface data points in a sparse grid is done using the global interpolant moving least squares method with a smooth radial data cutoff function included in the fitting weights and bivariate polynomials as a basis set. The Jahn–Teller splitting of the 12E′ surface into the 12A1 and 12B2 states is investigated using a combination of both CASSCF and FCI levels of theory. Additionally, preliminary calculations of the 12A″ surface are also presented using second order spin restricted open‐shell Møller–Plesset perturbation level of theory. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
On intramolecular average 13C chemical shift in nonanes
Authors: Randić Milan , Novič Marjana , Vikić‐Topić Dražen , Plavšić Dejan 
Published: April 2009

AbstractPartial ordering is a tool that allows finding regularities in variations in physico‐chemical properties among isomers as well as in structure‐activity relationship among structurally related compounds. By comparison of variations in molecular properties with variation of their mathematical descriptors, one may arrive at novel insights and novel interpretations of experimental data. By using partial ordering, we have re‐examined the relative magnitudes of 13C chemical shift sum (or average intra‐molecular chemical shifts) in nonane isomers. As a result, one obtains some understanding of structural factors of importance for the observed isomeric variations of the average 13C chemical shift among nonanes. In contrast, more elaborate models, which give better numerical precision, do not offer comparable insights into structure‐property relationship. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Improved exponential stability for stochastic Markovian jump systems with nonlinearity and time‐varying delay
Authors: He Yong , Zhang Yan , Wu Min , She Jin‐Hua 
Published: April 2009

AbstractThis paper is concerned with delay‐dependent exponential stability for stochastic Markovian jump systems with nonlinearity and time‐varying delay. An improved exponential stability criterion for stochastic Markovian jump systems with nonlinearity and time‐varying delay is proposed without ignoring any terms by considering the relationship among the time‐varying delay, its upper bound and their difference, and using both Itô's differential formula and Lyapunov stability theory. A numerical example is given to illustrate the effectiveness and the benefits of the proposed method. Copyright © 2009 John Wiley & Sons, Ltd.
A hybrid feedback for a benchmark problem of idle speed control
Authors: Balluchi A. , D'Apice C. , Gaeta M. , Piccoli B. , Sangiovanni Vincentelli A. L. , Zadarnowska K. 
Published: April 2009

AbstractThe ever increasing demands on passengers' comfort, safety, emissions and fuel consumption imposed by car manufacturers and regulations call for advanced techniques and the use of cycle‐accurate models in automotive control. In this paper, we focus on such approach to the idle speed control. It is natural to resort to hybrid methodologies, because of the rich combination of time and event‐based behaviors exhibited by a controlled engine. A hybrid benchmark problem is considered and addressed first by analyzing the equilibria of the system and then testing a simple hybrid feedback strategy. Copyright © 2009 John Wiley & Sons, Ltd.
Effects of a surface oriented travelling screen and water abstraction practices on downstream migrating salmonidae smolts in a lowland stream
Authors: Svendsen Jon C. , Aarestrup Kim , Deacon Michael G. , Christensen Rune H. B. 
Published: April 2009

AbstractDownstream migration of immature salmonids (smolts) may be associated with severe mortalities in anthropogenically altered channels. In Pacific salmon, several investigations have suggested the use of the dominating surface orientation of smolts to improve fish by‐pass structures in large and deep hydroelectric reservoirs. The present study tested the use of a surface orientated travelling screen to guide Atlantic salmon (Salmo salar L.) and brown trout (Salmo trutta L.) smolts past a water abstraction site in a shallow lowland stream. The percentage of total discharge abstracted from the stream was included in the analyses. Indigenous migrating smolts were trapped, PIT tagged and subsequently released upstream of the water abstraction site. Releases shifted between a present or absent travelling screen. The migration success of the released smolts was evaluated using a trap situated downstream of the water abstraction site. There was no evidence that the surface oriented travelling screen had any influence on the probability of fish passing the water abstraction site. However, for both species, the probability of successful migration past the water abstraction site correlated negatively with the abstracted percentage of the total daily stream discharge. These findings may have important management implications because they suggest that short term changes in the percentage of total stream discharge abstracted may have consequences for the downstream migration success of smolts. Copyright © 2009 John Wiley & Sons, Ltd.
Robust power control for IEEE 802.15.4 wireless sensor networks with round‐trip time‐delay uncertainty
Authors: Mahdi Alavi S. M. , Walsh M. J. , Hayes M. J. 
Published: April 2009

AbstractThis paper presents a novel, practically implementable robust Power Control (PC) technique that is generally applicable to a variety of IEEE 802.15.4 infrastructure and peer‐to‐peer wireless sensor networks (WSNs) where there is a round‐trip time‐delay uncertainty. In this methodology, robust stabilityandperformance constraints are cast as a set of exclusion regions on the Nichols chart. The desired PC strategy is achieved through an iterative shaping of the system frequency response until these constraints are satisfied. A Smith Predictor (SP) is also adopted to mitigate the effects of time delay that occurs quite naturally in this type of problem. Such an approach is shown to be entirely appropriate for the discrete time controller design problem at hand. The designs are validated experimentally using a fully compliant 802.15.4 testbed where mobility is introduced using autonomous robots. This testbed provides a good basis for a formal comparison of the new approach against a number of existing strategies. Copyright © 2009 John Wiley & Sons, Ltd.
Link layer solutions for supporting real‐time traffic over CDMA wireless mesh networks
Authors: Alsabaan Maazen , Zhuang Weihua , Wang Ping 
Published: April 2009

AbstractWith recent advances in the development of wireless communication networks, wireless mesh networks (WMNs) have been receiving considerable research interests in recent years. The need to support integrated services and ensure quality of service (QoS) satisfaction for various applications is one of the fundamental challenges for successful WMN deployment. In order to provide differentiated services, medium access control (MAC) should have priority management at the link layer. In code division multiple access (CDMA)‐based WMNs, the interference phenomenon and simultaneous transmissions must be considered. We propose two priority schemes for MAC in a distributed CDMA‐based WMN, taking into account interference, multimedia services, QoS requirements, and simultaneous transmissions. The first priority scheme is within a node. Each node has an independent queue for each traffic class. According to QoS requirements, the queue that should be served first is determined. The second priority scheme is among neighbor nodes. It is proposed for multiple simultaneous transmissions in the CDMA network. This scheme gives a larger chance of correct transmission to high priority traffic than low priority traffic. In addition, we propose to use adaptive spreading gain and a frame structure to achieve high resource utilization. Simulation results demonstrate that the proposed schemes can achieve effective QoS guarantee. Copyright © 2009 John Wiley & Sons, Ltd.
Placing and maintaining a core node in wirelessad hocnetworks
Authors: Dvir A. , Segal M. 
Published: April 2009

AbstractWirelessad hocnetworks are characterized by several performance metrics, such asbandwidth, transport, delay, power, etc. These networks are examined by constructing a tree network. A core node is usually chosen to be themedianorcenterof the multicast tree network with a tendency to minimize a performance metric, such as delay or transport. In this paper, we present a new efficient strategy for constructing and maintaining a core node in a multicast tree for wirelessad hocnetworks undergoing dynamic changes, based on local information. The new core (centdian) function is defined by a convex combination signifying total transport and delay metrics. We provide two bounds ofO(d) andO(d+l) time for maintaining the centdian using local updates, wherelis the hop count between the new center and the new centdian, anddis the diameter of the tree network. We also show anO(n log n) time solution for finding the centdian in the Euclidian complete network. Finally, an extensive simulation for the construction algorithm and the maintenance algorithm is presented along with an interesting observation. Copyright © 2009 John Wiley & Sons, Ltd.
Dedicated to Professor Reinhard Nesper on the Occasion of His 60th Birthday
Authors: Jansen Martin , Klapötke Thomas , Limberg Christian 
Published: April 2009

AbstractReinhard Nesper, professor at the Laboratory for Inorganic Chemistry of the ETH Zürich, celebrated his 60th birthday on April 9, 2009. On this occasion the editors, the publisher, his friends and colleagues congratulate cordially and dedicate to him this “Festheft” in amity and recognition.
Benefits Versus Risks: A Prospective Audit
Authors: Gupta Vikas 
Published: April 2009

AbstractBackgroundThe purpose of this prospectively collected database is to evaluate the safety, efficacy, and utility of postoperative jejunostomy feeding in terms of achieving nutritional goals and evaluating gastrointestinal and mechanical complications in patients undergoing esophagectomy.MethodsThe study included 204 consecutive patients who underwent esophagectomy for various benign and malignant conditions. All patients underwent Witzel feeding jejunostomy at the time of laparotomy. Patients were followed prospectively to record nutritional intake, type of feed administered, rate progression, tolerance, and complications either mechanical or gastrointestinal.ResultsFeeding jejunostomy could be performed in 99.5% patients; 6.0% of the patients had a blocked catheter during the course of feeding. The target calorie requirement could be achieved in 78% of patients by third day. In all, 95% of patients could be successfully fed exclusively by jejunostomy catheter during the postoperative period. Minor gastrointestinal complications developed in 15% of the patients and were managed by slowing the rate of infusion or administering medication. Patients spent a mean of 16.67 ± 22.00 days (range 0–46 days) on jejunostomy feeding after surgery; however, 13% required prolonged jejunostomy feeding beyond 30 days. Altogether, 64% of the patients with an anastomotic leak and 50% of the patients with postoperative complications required catheter jejunostomy feeding beyond 30 days. The mean duration for which jejunostomy tube feeding was used was significantly higher for patients who developed anastomotic disruptions (33.05 ± 16.24 vs. 14.69 ± 19.04 days; p = 0.000) and postoperative complications (26.67 ± 25.56 vs. 14.52 ± 18.64 days; p = 0.000) when compared to those without disruption or complications. There were no serious complications related to the feeding catheter that required reintervention. There was no difference in the mean body weight or weight deficit at the end of 10 days and at 1 month in patients who developed complications or anastomotic disruption when compared to their counterparts. No patient died as a result of a complication related to the feeding jejunostomy.ConclusionsTube jejunostomy feeding is an effective method for providing nutritional support in patients undergoing esophagectomy, and it allows home support for the subset who fail to thrive. Prolonged tube feeding was continued in patients developing anastomotic disruptions and postoperative complications. Feeding jejunostomy has a definitive role to play in the management of the patients undergoing esophagectomy.
Enzyme analysis for Pompe disease in leukocytes; superior results with natural substrate compared with artificial substrates
Authors: van Diggelen O. P. , Oemardien L. F. , van der Beek N. A. M. E. , Kroos M. A. , Wind H. K. , Voznyi Y. V. , Burke D. , Jackson M. , Winchester B. G. , Reuser A. J. J. 
Published: April 2009

SummaryEnzyme analysis for Pompe disease in leukocytes has been greatly improved by the introduction of acarbose, a powerful inhibitor of interfering α‐glucosidases, which are present in granulocytes but not in lymphocytes. Here we show that the application of acarbose in the enzymatic assay employing the artificial substrate 4‐methylumbelliferyl‐α‐d‐glucoside (MU‐αGlc) is insufficient to clearly distinguish patients from healthy individuals in all cases. Also, the ratios of the activities without/with acarbose only marginally discriminated Pompe patients and healthy individuals. By contrast, when the natural substrate glycogen is used, the activity in leukocytes from patients (n = 82) with Pompe disease is at most 17% of the lowest control value. The use of artificial substrate in an assay with isolated lymphocytes instead of total leukocytes is a poor alternative as blood samples older than one day invariably yield lymphocyte preparations that are contaminated with granulocytes. To diagnose Pompe disease in leukocytes we recommend the use of glycogen as substrate in the presence of acarbose. This assay unequivocally excludes Pompe disease. To also exclude pseudo‐deficiency of acid α‐glucosidase caused by the sequence change c.271G>A (p.D91N or GAA2; homozygosity in approximately 1:1000 caucasians), a second assay employing MU‐αGlc substrate plus acarbose or DNA analysis is required.
Fabrication of Antireflective Sub-Wavelength Structures on Silicon Nitride Using Nano Cluster Mask for Solar Cell Application
Authors: Sahoo Kartika Chandra , Lin Men-Ku , Chang Edward-Yi , Lu Yi-Yao , Chen Chun-Chi , Huang Jin-Hua , Chang Chun-Wei 
Published: April 2009

Abstract
We have developed a simple and scalable approach for fabricating sub-wavelength structures (SWS) on silicon nitride by means of self-assembled nickel nanoparticle masks and inductively coupled plasma (ICP) ion etching. Silicon nitride SWS surfaces with diameter of 160–200 nm and a height of 140–150 nm were obtained. A low reflectivity below 1% was observed over wavelength from 590 to 680 nm. Using the measured reflectivity data in PC1D, the solar cell characteristics has been compared for single layer anti-reflection (SLAR) coatings and SWS and a 0.8% improvement in efficiency has been seen.
Drive-style emissions testing on the latest two Honda hybrid technologies
Authors: Alessandrini Adriano , Orecchini Fabio , Ortenzi Fernando , Villatico Campbell Federico 
Published: April 2009

Abstract

Introduction
Hybrid technology is seen by many as a potential solution to reduce vehicle emissions in cities. However type approval tests of hybrid vehicles measure emission levels comparable to those of conventional cars in the same market segment. It has been argued that type approval tests do not represent the reality of emission in cities therefore, to quantify the real emission of hybrids and to compare them with those of conventional vehicles in the same conditions, an emission measurement campaign was organised.

Acquisition campaign
Three Honda cars, one conventional (the Civic 2.0) and two hybrids (the Civic IMA and the Civic Hybrid), equipped to collect emissions as well as the engine and vehicle working parameters were driven three times by twenty drivers on the same urban route. Drivers were asked to drive normally and not requested to do anything special but to scrupulously follow the given itinerary.

Results
Two main results were obtained: average and maximum emission levels for the three cars are quantified; the effects of the drivers on such levels assessed. The conventional car (with two people and 250 kg of measurement tools onboard) consumes an average of 12.6 l/100 km, its CO2 emissions range between 200 g/km and 300 g/km with an average of 260 g/km. CO emissions range between 0.25 g/km and 6.25 g/km (Euro IV limit is 1 g/km) with an average of 2 g/km. The most recent of the two tested hybrids consume in average 8.23 l/100 km and emits between 150 and 230 g/km of CO2 with an average of about 180 g/km; it emits virtually no CO in the majority of cases but can reach up to 1.8 g/km and average CO emissions are about 0.2 g/km. The hybrid performs always better than the conventional; in terms of CO2 and consumption it can have up to a 30% reduction and in terms of CO up to 90% reduction.

Conclusions
The wideness of the measured ranges depends mostly on the drivers. Women tend to consume and emit less than men. The reason for this is the different way they use the accelerator pedal; they push it less and keep it steadier. In other word the standard deviation of the accelerator position (or throttle) is lower. It is here shown how a correlation exist between the throttle standard deviation and the emissions which justify using such parameter as the indicator of drive-style.