bluuebunny/crossref_metadata_2025_split huggingface dataset:
Re‐admission to intensive care: identification of risk factors
Authors: Paratz Jennifer , Thomas Peter , Adsett Julie 
Published: January 2006

AbstractBackground and Purpose.The re‐admission of patients to intensive care is associated with increased morbidity, mortality, loss of morale for patients and family, and increased health costs. The aim of the present study was to identify factors which place patients at a higher risk of re‐admission to intensive care.Method.A prospective study of patients who were re‐admitted to a 22‐bed tertiary level intensive care facility within a 12‐month period. Data were kept on every patient re‐admitted to intensive care, including standard demographic data, initial admission diagnosis, co‐morbidities, re‐admission diagnosis, mobility on discharge, secretions, airway, chest X‐ray, PaCO2, PaO2, PaO2/FiO2and time of discharge. Subjects included 74 patients who had been re‐admitted to intensive care in a 12‐month period and a comparison group of patients who were not re‐admitted to intensive care. A cross‐tabs procedure was initially used to estimate maximum likelihood. Significant factors with an α value of <0.10 were entered into a backward conditional binary logistic regression to determine independent factors.Results.The overall percentage of patients who were re‐admitted to intensive care compared with total admissions was 7.7%. Significant independent factors for re‐admission were found to be age &gt;65 years (p<0.05), colonization (p<0.001), weakness (p<0.001), co‐morbidities of cardiac and/or respiratory disease (p<0.001) and depression (p<0.001).Conclusions.A certain profile of patients has been established who are at increased risk of re‐admission to intensive care. These patients could be provided with increased intervention and surveillance on discharge from intensive care. Copyright © 2005 John Wiley & Sons, Ltd.
Preventing incidents at newly acquired facilities: Implementation of lessons learned
Authors: Dunbobbin Brian R. , Paxton C. Lorn , Peters Glen A. , Dennehy Martin A. 
Published: January 2006

AbstractThe large number of acquisitions taking place in the chemical industry has increased the need to efficiently assess the process safety risks at such facilities so that they meet the requirements of the acquiring company. This can be difficult if the technology issues are not fully disclosed during the “Due Diligence” phase of an acquisition.This paper describes a tiered approach to ensuring that the acquiring company identifies as quickly as possible key process safety risks so that employee, community, and company interests are adequately protected. In particular, three aspects of the work process for identifying process safety risks at an acquired facility are shown to be important. The first is the method used to identify process safety risks during the “Due Diligence” phase. This involves the selection of appropriate team members and development of comprehensive checklists that the acquisition team can use to identify potential risks at an early stage. The second is the ability of the acquiring company to focus its own technical and process safety experience on the technologies being acquired; this experience is often in the form of standards that are used in the design and operation of similar facilities. Whether to retrofit these standards becomes an important issue when the newly acquired facility is operated by the new company. Finally, a Process Safety Assessment work process, with defined protocols, has been developed so that senior Process Safety, Operations, and Engineering personnel can assess the potential process safety risks at a facility quickly and consistently in the first few months of operation after an acquisition. © 2006 American Institute of Chemical Engineers Process Saf Prog, 2006
Rare earth doped CaSO4 luminescence phosphors for applications in novel displays – new recipes
Authors: Lakshmanan Arunachalam , Kim Seon‐Bae , Kum Byung Gon , Jang Hyun Myung , Kang Bong Koo 
Published: January 2006

AbstractNew Recipes for rare earth doped CaSO4 luminescence phosphors which give high photoluminescence efficiency combined with high thermal stability desired for noval display applications are described. The influence of cooling rate, thermal treatments and water washing as well as crystal size and morphology on the luminescence efficiency are described. While a modified co‐precipitation technique was found best suited for preparing thermostimulated luminescence phosphors required for radiation dosimetry, those made by solid state diffusion reactions at high temperatures were found best suited to achieve the high photoluminescence efficiency required for lighting and display applications. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Fabrication of III–V nano‐ and microtubes using MOVPE grown materials
Authors: Paetzelt H. , Gottschalch V. , Bauer J. , Herrnberger H. , Wagner G. 
Published: January 2006

AbstractWe fabricated III–V nano‐ and microtubes with a diameter in the range of 140 nm to 6 µm using strained heterostructures with high quality interfaces, which were grown by metal‐organic vapor‐phase epitaxy (MOVPE). Investigations of the two‐layer system BGaAs/InGaAs which forms tubes by selective etching of an AlAs sacrificial layer are presented. Calculations of the tube diameter and the internal strain using continuum strain theory dependent on the layer thickness and composition were made. We also fabricated AlGaAs/InGaAs microtubes containing a GaAs quantum well (QW) in different sections of the AlGaAs barrier material and studied the optical properties of this embedded QW using photo‐ and cathodoluminescence spectroscopy at different temperatures. By measuring the luminescence peak‐shift of the QW caused by uniaxially stress, we were able to verify our calculations of the radial profile of the strain within the microtube wall. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Spectroscopic studies of the effect of addition of Y3+ on structural characteristics of Ni–Zn ferrites
Authors: Salah L. M. 
Published: January 2006

AbstractThree groups of Ni–Zn ferrite samples of the general formula; Ni1–xZnxYyFe2–iyO4, were prepared by a double‐sintering ceramic method, in an attempt to examine the solubility of yttrium ions on Ni–Zn ferrite. The theoretical values of the tetrahedral and the octahedral bond lengths, the oxygen parameters and the lattice parameters were calculated. X‐ray diffraction was used to analyze the relationship between structural characterization and Zn2+ ion concentration, indicating good agreement with theoretical calculations. It was observed that the lattice parameters of cubic spinel of the investigated samples are not functions of Y3+ ion concentration, i.e. the process of dissolution of any ratio of yttrium in the lattice never occurs. It is proved that the nonstoichiometric system can redistribute itself to produce a single phase of cubic spinel under a suitable sintering process. The IR spectra obtained at room temperature in the range 1000–300 cm–1 for all compositions show splitting of the two bands υ2 and υ3 and an excessive number of bands besides three fundamental absorption bands υ1 (601–549 cm–1), υ2 (512–406 cm–1), and υ3 (380–305 cm–1). Most of the bands were assigned on the basis of the analysis of structural characterization properties. The splitting of the two bands υ2 and υ3 was discussed as being due to the nature of the octahedral site in the ferrite in general. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Anelasticity correlated to vacancies in B2 Fe–Al alloys
Authors: Wu J. , Han F. S. , Gao Z. Y. , Hao G. L. , Wang Q. Z. 
Published: January 2006

AbstractInternal friction behaviors of B2 Fe–Al alloys were examined to understand the correlation between the anelasticity and thermal vacancies. Three internal friction peaks were found in the rapidly cooled specimens at around 210 °C (P1), 410 °C (P2) and 520 °C (P3), respectively, while in the slowly cooled specimens, the P1 peak was significantly decreased and the P2 peak was decomposed into two peaks (P2L and P2H). All the internal friction peaks showed relaxational nature and they shifted toward high temperature with increasing frequency. It is suggested that the P1 peak originates from the reorientation of the divacancies composed of Fe vacancies and the nearest‐neighboring Al vacancies, the P2L peak from the dissociation and diffusion of the interstitial carbon atoms from the carbon‐vacancy complexes and the P2H peak from the reorientation of the triple defects. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Electronic and magnetic structure of ScMnO3
Authors: Bredow Thomas , Jug Karl , Evarestov Robert A. 
Published: January 2006

AbstractThe electronic and magnetic structure of the low‐temperature phase of ScMnO3 was studied theoretically from first principles. The solid phase was modeled with periodic supercells using three different methods: unrestricted Hartree–Fock, B3LYP and BLYP. The magnetic coupling constants obtained with these methods were compared with experimental values. The effect of lattice relaxation on the coupling constant was investigated. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Ab initio modeling of small diameter silicon nanowires
Authors: Durandurdu Murat 
Published: January 2006

AbstractUsing ab initio calculations, we predict stable small diameter silicon nanowires. The wires are constructed from the expended phases of silicon, clathrate Si(34) and Si(46) structures, and found to be energetically more favorable than the diamond type nanowires at the same diameters. Furthermore, the wires are semiconducting with band gap energy of 0.22 eV and 0.34 eV. Chemical passivation of the wires with hydrogen induces a broadening of band gap energy due to the quantum size effect and increases the hardness of the wires. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Theoretical influence of third molecule on reaction channels of weakly bound complex CO2… HF systems
Authors: Chen Shyh‐Jong , Chen Cheng , Hong Yaw‐Shun 
Published: January 2006

AbstractIn this investigation, reaction channels of weakly bound complexes CO2…HF, CO2…HF…NH3, CO2…HF…H2O and CO2…HF…CH3OH systems were established at the B3LYP/6‐311++G(3df,2pd) level, using the Gaussian 98 program. The conformers of syn‐fluoroformic acid or syn‐fluoroformic acid plus a third molecule (NH3, H2O, or CH3OH) were found to be more stable than the conformers of the related anti‐fluoroformic acid or anti‐fluoroformic acid plus a third molecule (NH3, H2O, or CH3OH). However, the weakly bound complexes were found to be more stable than either the related syn‐ and anti‐type fluoroformic acid or the acid plus third molecule (NH3, H2O, or CH3OH) conformers. They decomposed into CO2 + HF, CO2 + NH4F, CO2 + H3OF or CO2 + (CH3)OH2F combined molecular systems. The weakly bound complexes have four reaction channels, each of which includes weakly bound complexes and related systems. Moreover, each reaction channel includes two transition state structures. The transition state between the weakly bound complex and anti‐fluoroformic acid type structure (T13) is significantly larger than that of internal rotation (T23) between the syn‐ and anti‐FCO2H (or FCO2H…NH3, FCO2H…H2O, or FCO2H…CH3OH) structures. However, adding the third molecule NH3, H2O, or CH3OH can significantly reduce the activation energy of T13. The catalytic strengths of the third molecules are predicted to follow the order H2O < NH3 < CH3OH. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Stability of cyclic (H2O)n clusters within molecular solids: Role of aromaticity
Authors: Datta Ayan , Pati Swapan K. 
Published: January 2006

AbstractCyclic water clusters (H2O)n (n = 3–12) trapped inside organic/inorganic hosts do not correspond to the global energy minimal structures. Their closed loop connections through the H‐bonds, although weakly interacting, result in diamagnetic ring currents leading to what we term “H‐bonded aromaticity.” Such H‐bonded aromaticity in supramolecular structures generalizes the formation of such stable (H2O)n molecules confined within various host systems. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Carbonhydrogen versus carbonheteroatom activation by a high‐valent zirconium‐imido complex
Authors: Cundari Thomas R. , Pierpont Aaron W. , Rabaâ Hassan 
Published: January 2006

AbstractA density functional theory (DFT) study of carbonhydrogen versus carbonheteroatom bond activation is presented. Heteroatom groups (X) investigated include X = F, Cl, OH, SH, NH2, PH2. The activating model complex is a prototypical d0 zirconium‐imide. While CX activation has a thermodynamic advantage over CH activation, the former has been found to have a kinetic advantage. Implications for catalytic hydrocarbon functionalization and phosphine–ligand degradation are discussed. The present results for a high‐valent metal complex are compared/contrasted with low‐valent bond activating complexes. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Excited electronic states and relative stabilities of C80 isomers
Authors: Slanina Zdeněk , Lee Shyi‐Long , Uhlík Filip , Adamowicz Ludwik , Nagase Shigeru 
Published: January 2006

AbstractVery high temperatures of fullerene synthesis allow for a significant population of excited electronic states and thus for non‐negligible electronic partition functions. The issue is studied on the C80 isomeric system, as relatively low‐lying electronic excited states are known in this case. The set consists of seven isolated pentagon‐rule (IPR) cages. Computations suggest a species of D5d symmetry as the lowest‐energy structure in the set, although in observations a cage of D2 symmetry is more populated. The electronic partition functions are evaluated by means of the ZINDO method. The computed effects of the electronic excited states are still larger than in the previously tested examples. It is shown, however, that for the special conditions of the fullerene synthesis/isolation, the electronic partition function based on the singlet excited states only should better reflect the experimental population findings. The study is complemented with the MP2 =FC/6‐31G* evaluation of the separation energy between the D5d and D2 isomers that places the D2 species ∼2.8 kcal/mol below the D5d cage, i.e., the reversed order than in several previous calculations. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem 2006
Ethanol adsorption on SrTiO3 surfaces
Authors: Stashans Arvids , Viteri Ricardo , Torres Javier 
Published: January 2006

AbstractUsing a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUC) model, ethanol, CH3CH2OH, adsorption on the SrTiO3 (001) surfaces is studied, considering both cubic and tetragonal lattices of the crystal. The investigation is carried out for the ethanol molecule as a whole complex and considering its decomposition into the ethylene and water. The structural and electronic effects involved in the adsorption are discussed. The obtained results predict a higher possibility of ethanol adsorption on the TiO2 face of the SrTiO3 (001) surfaces for both crystallographic lattices. The favored ethanol adsorption as a whole complex testifies the possibility of the ethanol molecule formation from the ethylene and water on the SrTiO3 (001) surface with the former acting as a catalyst. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
DFT study of three C22H14 isomers of tripentaprismane
Authors: Liu Feng‐Ling , Du Ai‐Ming , Guo Wei‐Ling , Zhai Yu‐Qing , Feng Shuai , Wang Su‐Jing 
Published: January 2006

AbstractStructures, energies, and vibrational frequencies have been calculated for the three C22H14 isomers of tripentaprismane at the B3LYP/6‐31G** level of theory. Thus, the three C22H14 isomers of tripentaprismane have the form of coplanar tripentaprismane‐cage molecules. Symmetries of isomer 1, 2, and 3 are C2v, Cs, and C2v, respectively. Heats of formation of the three C22H14 isomers are estimated in the present work. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Extrapolation of the linear and nonlinear polarizabilities from ab initio finite oligomer calculations
Authors: Ding Fu‐Jiang , He Yun‐Qing , Zhao Ke‐Qing 
Published: January 2006

AbstractDifferent definitions of property per unit cell and different fitting functions are employed to obtain the asymptotic limit values per unit cell of the polarizability (α), the first (β), and the second (γ) hyperpolarizabilities of an infinite oligomer. A 1/n power series function is found to be suitable for the average value and logarithmic average value per unit cell definition, and an exponentially decreasing function is found to be suitable for the difference value per unit cell definition. These conclusions are derived based on an equation expressing the total energy per unit cell of a finite linear oligomer as a power series of 1/n, presented from a perturbation treatment. Several calculations of long chain systems have been carried out to reach our conclusions. An equation of p(n)/n = a + b/n + c/n2 is strongly recommended for a least‐squares fitting of the properties per unit cell to achieve a stabilization behavior when the chain length is increased. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
RNA secondary structure 2D graphical representation without degeneracy
Authors: Liao Bo , Luo Jiawei , Li Renfa , Zhu Wen 
Published: January 2006

AbstractA two‐dimensional graphical representation (2DGRR) of RNA secondary structures using a two Cartesian coordinates system has been derived for mathematical denotation of RNA structure. The 2DGRR resolves structure degeneracy and avoids loss of information and the limitation that different structures correspond to the same curve. The RNA pseudo‐knots also can be represented as 2D graphical representations. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Role of the one‐body Jastrow factor in the transcorrelated self‐consistent field equation
Authors: Umezawa Naoto , Chikyow Toyohiro 
Published: January 2006

AbstractThe one‐body Jastrow factor has been introduced into the transcorrelated variational Monte Carlo (TC‐VMC) method. The principal role of the one‐body Jastrow factor in the Jastrow–Slater‐type wave function is to prevent an unfavorable effect of the two‐body Jastrow factor that alters the charge density. In the TC‐VMC method, since the one‐body orbitals are optimized by the transcorrelated self‐consistent field (TC‐SCF) equations, which take into account the electron–electron correlation interactions originating from the two‐body Jastrow factor, the unfavorable effect of altering charge density can be avoided without introducing the one‐body Jastrow factor. However, it is found that it is still better to incorporate a one‐body Jastrow factor into the TC‐VMC method for the practical effect of reducing numerical errors caused by the Monte Carlo sampling and the re‐weighting calculations in solving the TC‐SCF equations. Moreover, since the one‐body Jastrow function adopted in the present work is constructed from the two‐body Jastrow factor without increasing any variational parameter, the computational cost is not significantly increased. The preferable effect of the use of the one‐body Jastrow factor in the TC‐VMC calculation is demonstrated for atoms. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Density function studies on the PtCl2‐catalyzed asymmetric cycloisomerization reaction of hydroxylated enynes
Authors: Meng Qingxi , Li Ming , Zhang Jinsheng , Shen Wei 
Published: January 2006

AbstractThe PtCl2‐catalyzed asymmetric cycloisomerization reaction of hydroxylated enynes was studied using density functional theory (DFT). All structures have been optimized completely at the B3LYP/6‐311G(d,p) level. As shown, the cycloisomerization reaction is exothermic. The cycloisomerization reaction mainly undergoes the formation of catalyst‐hydroxylated enzyme coordination, the asymmetric cyclopropyl platinum carbene, catalyst–cyclopropyl enol coordination, and catalyst–cyclopropyl ketone coordination. The chirality‐limiting step for the asymmetric cycloisomerization reaction is the formation of the asymmetric cyclopropyl platinum carbene, and the rate‐determining step for this reaction is the formation of the catalyst–cyclopropyl ketone coordination. The dominant products predicted theoretically are (R,S) ‐syn_5a, in agreement with the experiment. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
An introduction to Kabbalah
Authors: Wernham Sam 
Published: January 2006

AbstractThis is the first of two papers on Kabbalah. Through them I hope to try and dispel some of the current confusion and misunderstanding (generated not least because of the recent support from certain celebrities and the media interest that has followed) about this ancient mystical tradition. This first paper is an introduction to the Kabbalistic tradition, giving an overview from its earliest beginnings in pre‐Biblical times to some of the ways in which it is being rediscovered by present day spiritual seekers. My intention is to engage with the mystical roots of the Jewish and Christian traditions in a way that can bring a new understanding and a deeper sense of meaning and purpose to our lives today. To this end, the paper moves from an exploration of the history of Kabbalah to a contemporary expression of its traditional ‘Tree of Life’ teachings. Copyright © 2005 Whurr Publishers Ltd.
Isoperformance: Analysis and design of complex systems with desired outcomes
Authors: de Weck Olivier L. , Jones Marshall B. 
Published: January 2006

AbstractThe design of technical systems such as automobiles and spacecraft has traditionally focused exclusively on performance maximization. Many organizations now realize that such an approach must be balanced against competing objectives of cost, risk, and other criteria. If one is willing to give up some amount of performance relative to the best achievable performance level, one introduces slack into system design. This slack can be invested in creating better outcomes overall. One way to achieve this is to balance the requirements among contributing subsystems such that the number of active constraints is minimized, while still achieving the desired system performance. This paper introduces a methodology called “isoperformance” as a means of identifying and evaluating a performance‐invariant set of design solutions, which are efficient in terms of other criteria such as cost, risk, and lifecycle properties. Isoperformance is an inverse design method that starts from a desired vector of performance requirements and works backwards to identify acceptable solutions in the design space. To achieve this, gradient‐based contour following is implemented as a multivariable search algorithm that manipulates the null set of the Jacobian matrix. Use of the method is illustrated with two examples from spacecraft design and human performance in sports. © 2006 Wiley Periodicals, Inc. Syst Eng 9: 45–61, 2006
Constructing checking sequences for distributed testing
Authors: Ural Hasan , Williams Craig 
Published: January 2006

Abstract
The objective of testing is to determine whether an implementation under test conforms to its specification. In distributed test architectures involving multiple remote testers, this objective can be complicated by the fact that testers may encounter coordination problems relating to controllability (synchronization) and observability during the application of tests. Based on a finite state machine (FSM) specification of the externally observable behaviour of a distributed system and a distinguishing sequence, this paper proposes a method for constructing a checking sequence where there is no potential controllability or observability problems, and where the use of external coordination message exchanges among testers is minimized. The proposed method does not assume a reliable reset feature in the implementations of the given FSM to be tested by the resulting checking sequence.