bluuebunny/crossref_metadata_2025_split huggingface dataset:
Transport properties of two‐dimensionally fused zinc porphyrins from linear‐response approach
Authors: Yamaguchi Yoichi 
Published: August 2010

AbstractTransport properties, temperature‐dependent phonon‐limited electrical and thermal resistivities in the normal state of two‐dimensionally (2D) infinite‐fused zinc porphyrin with a directly meso‐meso‐, β‐β‐, and β‐β‐linked array structure ZnP∞ were theoretically calculated using linear‐response approach based on density functional theory (DFT). The calculated transport electron–phonon coupling (EPC) constant using the density functional perturbation theory (DFPT) shows almost equal to the superconducting EPC constant, which is the similar situation within a difference by ca. 10% between them for the transition metals. The calculated electrical and thermal resistivities at 300 K obtained by solving the Boltzmann equation within the lowest‐order variational approximation (LOVA) are only larger by one digit than those of the reference metal Al, expecting to become a fantastic 2D synthetic metal without an injection of conductive carriers from outside, e.g., by doping. The calculated results for the 2D infinite‐fused lithium porphyrin LiP∞ with the same ground state as the one‐electron oxidative state of ZnP∞ were also discussed for comparison. This simple approach using the first applied plane‐wave ultrasoft pseudopotentials (US‐PPs) is a usable technique for the prediction of the transport properties of simple metallic materials within the practical temperature range. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Lagrange‐type iterative methods for calculation of extreme eigenvalues of generalized eigenvalue problem with large symmetric matrices
Authors: Mitin Alexander V. 
Published: August 2010

AbstractThe new block and the block diagonal Lagrange iterative methods together with the block generalizations of the Newton–Rayleigh type methods are proposed. It is also shown that the Jacobi–Davidson correction vector is a Newton–Raphson correction vector for the Lagrange functional of the generalized eigenvalue problem. For a simplification of a solution of the Newton–Raphson equation for calculations of correction vectors, a skeleton matrix approximation was introduced and used in the new methods as well in a few known ones. The numerical algorithms of the new methods are described in details and their performances are compared in several numerical test calculations. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Electron‐pair extracule densities for low‐lying excited states of He and Li+
Authors: McCarthy Shane P. , Thakkar Ajit J. 
Published: August 2010

AbstractThe electron‐pair extracule density is the probability density function for the position vector of the center‐of‐mass of an electron pair. Accurate calculations of spherically averaged extracule densities d(R) and their moments are reported for the 23S, 23P, and 21P states of the helium atom and lithium cation. The computations are based on explicitly correlated wave functions with energy errors of only 2–3 nanohartrees. The role of electron correlation is probed by comparison with Hartree‐Fock calculations, and Fermi correlation is probed by the differences between the singlet and triplet P states. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Nikolai F. Stepanov: Half‐a‐century passion for quantum chemistry
Authors: Pupyshev Vladimir I. 
Published: August 2010

AbstractThe article describes some aspects of the scientific biography of the teacher of a large number of russian quantum chemists, Professor Nikolai F. Stepanov (in honor of his 75th birthday). © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
David Bishop's approach to vibrational dynamic contributions to molecular properties: Application to Jones and magnetoelectric birefringences in diatomic molecules
Authors: Rizzo Antonio , Cappelli Chiara 
Published: August 2010

AbstractThe expressions derived by D. M. Bishop for the pure vibrational contributions to the dynamic electric dipole polarizabilities and hyperpolarizabilities of polyatomic molecules (see Bishop, D. M. Rev Mod Phys, 1990, 62, 343) are generalized to arbitrary linear, quadratic and cubic response functions, and then applied to determine the effect of nuclear motion on two diatomic molecules (N2 and CO) on Jones (and Magnetoelectric) linear birefringences. The influence of nuclear motion on the anisotropy of the refractive index appears to be quite contained: the observable differs from the equilibrium electronic estimate by ≈4% for N2, and by ≈8–9% in CO. As a case study, also the effect of vibrations on the temperature independent contribution to Buckingham birefringence of H2 and D2 is analyzed and discussed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Embedding and atomic orbitals hybridization
Authors: Abarenkov I. V. , Boyko M. A. , Sushko P. V. 
Published: August 2010

AbstractIn calculation, the electronic structure of crystals, especially those containing point defects, the embedding approach is proved to be useful and convenient. In this approach, a finite part of the crystal, referred to as cluster, is considered instead of infinite crystal and the influence of the rest of the crystal is simulated by the embedding potential. The key problems of this approach are the cluster selection and the embedding potential generation. To select a cluster, the Wigner‐Seitz unit cell is used in the present approach and every border atom, situated at the unit cell face, edge, or vertex is symmetrically “divided” among adjacent unit cells sharing this atom. The atomic hybrid orbitals are used for the border atoms partition between neighboring clusters. It is shown that contrary to the conventional hybridization scheme, the nonorthogonal and even linearly dependent atomic hybrid orbitals can be used to construct the border atom density matrix. This density matrix can be made to satisfy the proper point symmetry and to match the number of equivalent hybrid orbitals and the number of nearest neighbors. Two different types (one‐center and multicenters) of the embedding potential corresponding to the border atom are considered in the article. As a particular example of the border atom the oxygen ion in ZrO2, MgO, and TiO2 rutile crystals is considered. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
The lanthanide contraction within the sparkle model
Authors: Freire Ricardo O. , Simas Alfredo M. 
Published: August 2010

AbstractThe sparkle model has been introduced to allow the a priori quantum chemical calculation of properties, mainly geometries, of lanthanide complexes. In this work, we compute Sparkle/PM3 optimized geometries for the isostructural series of complexes Ln[TREN‐1,2‐HOIQO(H2O)2] and Ln[(H2O)9]3+, with Ln = La‐Lu (except Pm). The results reveal the expected contraction for each series of complexes. We conclude that the lanthanide contraction phenomenon is indeed present within Sparkle/PM3, a fact which can only reinforce the sparkle model as a powerful tool for the prediction and rationalization of the geometric features of lanthanide complexes and for their a priori design. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Active access control (AAC) with fine‐granularity and scalability
Authors: Park Joon S. , An Gaeil , Liu Ivy Y. 
Published: August 2010

AbstractStrong access control mechanisms become most critical when we need security services in large‐scale computing environments of sensitive organizations. Furthermore, if users join or leave such computing environment frequently, requiring different access control decisions based on their current job responsibilities and contexts, the need for advanced access control is pressing. Although the currently available access control approaches have a great potential for providing reliable service, there are still critical obstacles to be solved, especially in large‐scale, dynamic computing environments. In this paper we introduce an advanced access control mechanism, Active Access Control (AAC), which accounts for the ability to make dynamic access control decisions based not only on pre‐defined privileges, but also on the current situation of the user. The framework of the proposed AAC approach provides fine‐grained access control, by considering a variety of attributes about the user and the current computing environment, especially, when the users contexts are frequently changed. Although the outputs of the AAC approach can be integrated with any other existing access control mechanisms and improve the overall fine‐granularity, as a full demonstration of our approach for fine‐granularity as well as scalability, in this particular paper we focus on large‐scale computing environments and integrate the AAC results with the role‐based approach. Finally, in order to prove the feasibility of our proposed idea we implement the AAC approach with roles and discuss the evaluation results with existing approaches. Copyright © 2010 John Wiley & Sons, Ltd.
Random‐effects meta‐regression models for studying nonlinear dose–response relationship, with an application to alcohol and esophageal squamous cell carcinoma
Authors: Rota Matteo , Bellocco Rino , Scotti Lorenza , Tramacere Irene , Jenab Mazda , Corrao Giovanni , La Vecchia Carlo , Boffetta Paolo , Bagnardi Vincenzo 
Published: August 2010

AbstractA fundamental challenge in meta‐analyses of published epidemiological dose–response data is the estimate of the function describing how the risk of disease varies across different levels of a given exposure. Issues in trend estimate include within studies variability, between studies heterogeneity, and nonlinear trend components. We present a method, based on a two‐step process, that addresses simultaneously these issues. First, two‐term fractional polynomial models are fitted within each study included in the meta‐analysis, taking into account the correlation between the reported estimates for different exposure levels. Second, the pooled dose–response relationship is estimated considering the between studies heterogeneity, using a bivariate random‐effects model. This method is illustrated by a meta‐analysis aimed to estimate the shape of the dose–response curve between alcohol consumption and esophageal squamous cell carcinoma (SCC). Overall, 14 case–control studies and one cohort study, including 3000 cases of esophageal SCC, were included. The meta‐analysis provided evidence that ethanol intake was related to esophageal SCC risk in a nonlinear fashion. High levels of alcohol consumption resulted in a substantial risk of esophageal SCC as compared to nondrinkers. However, a statistically significant excess risk for moderate and intermediate doses of alcohol was also observed, with no evidence of a threshold effect. Copyright © 2010 John Wiley & Sons, Ltd.
Sleep after stress induction: the role of stressful memory reactivation
Authors: Bader Klaus , Bauer Catherine , Christen Regula , Schäfer Valérie 
Published: August 2010

AbstractExposure to extreme stress is known to have immediate as well as long‐term effects on sleep. There is some evidence that adverse childhood experiences as well can increase the vulnerability of sleep to stress in the long term. In order to validate these assumptions, 39 healthy female undergraduate students were exposed to a video stress induction procedure before bedtime. Self‐reports and actigraphic measures were collected through a period of three baseline nights and the test night. Participants' self‐reports of the subsequent night's sleep were significantly associated with the degree to which they reported that the stress inducing film had triggered own stressful memories of their past. This finding supports the assumption that early stress history can increase an individual's vulnerability of sleep to stress, in particularly when actual stressors lead to the reactivation of stressful memories. Yet, actigraphic measures did not corroborate this subjective impression of sleep impairment. Copyright © 2010 John Wiley & Sons, Ltd.
Portability in MAC protocol and transceiver software implementations for LR‐WPAN platforms
Authors: Schoofs Anthony , Stanley‐Marbell Phillip 
Published: August 2010

AbstractIn a variety of emerging networked computing system domains over the years, there have been bursts of activity on new medium access control (MAC) protocols, as new communication transceiver technologies with greater data‐movement performance or lower power dissipation have been introduced. To enable implementations flexible to evolving standards and improving application‐domain insight, such MAC protocols are typically initially implemented in software, and interface between applications or system software, typically executing on an embedded processor or microcontroller, and the evolving radio transceiver hardware. Many challenges exist in implementing MAC protocols across evolving or competing transceiver hardware implementations and processor architectures. Some of these challenges are peculiar to the requirements of MAC protocols, and others are a result of the plethora of system and processor architectures in the embedded systems domain. This article studies the challenges facing software implementations of MAC protocols running on embedded microcontrollers, and interfacing with radio transceiver hardware. Experience with an implementation of the IEEE 802.15.4 MAC across three hardware platforms with different processor, system, and systems software architectures is presented, focusing on implementation approach and interfaces. Pitfalls are pointed out, and guidelines are provided for ensuring that new MAC implementations are easily portable across processor architectures and transceiver hardware. Copyright © 2010 John Wiley & Sons, Ltd.
Allogeneic Periodontal Ligament Stem Cell Therapy for Periodontitis in Swine
Authors: Ding Gang , Liu Yi , Wang Wei , Wei Fulan , Liu Dayong , Fan Zhipeng , An Yunqing , Zhang Chunmei , Wang Songlin 
Published: August 2010

AbstractPeriodontitis is one of the most widespread infectious diseases in humans. It is the main cause of tooth loss and associated with a number of systemic diseases. Until now, there is no appropriate method for functional periodontal tissue regeneration. Here, we establish a novel approach of using allogeneic periodontal ligament stem cells (PDLSCs) sheet to curing periodontitis in a miniature pig periodontitis model. Significant periodontal tissue regeneration was achieved in both the autologous and the allogeneic PDLSCs transplantation group at 12 weeks post-PDLSCs transplantation. Based on clinical assessments, computed tomography (CT) scanning, and histological examination, there was no marked difference between the autologous and allogeneic PDLSCs transplantation groups. In addition, lack of immunological rejections in the animals that received the allogeneic PDLSCs transplantation was observed. Interestingly, we found that human PDLSCs fail to express human leukocyte antigen (HLA)-II DR and costimulatory molecules. PDLSCs were not able to elicit T-cell proliferation and inhibit T-cell proliferation when stimulated with mismatched major histocompatibility complex molecules. Furthermore, we found that prostaglandin E2 (PGE2) plays a crucial role in PDLSCs-mediated immunomodulation and periodontal tissue regeneration in vitro and in vivo. Our study demonstrated that PDLSCs possess low immunogenicity and marked immunosuppression via PGE2-induced T-cell anergy. We developed a standard technological procedure of using allogeneic PDLSCs to cure periodontitis in swine.
Structural abnormalities revealed by magnetic resonance imaging in rats prenatally exposed to methylazoxymethanol acetate parallel cerebral pathology in schizophrenia
Authors: Chin Chih‐Liang , Curzon Peter , Schwartz Annette J. , O'Connor Elizabeth M. , Rueter Lynne E. , Fox Gerard B. , Day Mark , Basso Ana M. 
Published: August 2010

AbstractSchizophrenia is a highly familial, neurodevelopmental disorder that is associated with several neuropsychiatric, psychological, and neuropathological features. Although pharmacological animal models of dopaminergic and glutamatergic dysfunction have helped advance our understanding of the disease biology, there is a clear need for translational models that capture the neuropathological and functional manifestations associated with the intermediate phenotype and the clinical illness. Neuroimaging of preclinical neurodevelopmental approaches such as methylazoxymethanol acetate (MAM) exposure may afford a powerful translational tool to establish endpoints with greater congruency across animals and humans. Using in vivo volumetric magnetic resonance imaging (MRI), manganese‐enhanced MRI, and diffusion tensor imaging (DTI), we investigated morphological and cytoarchitectural changes of brain structures in MAM‐exposed rats, a neurodevelopmental model of schizophrenia. Compared to saline‐exposed controls, MAM‐exposed rats showed significant enlargement of lateral and third ventricles as well as reduced hippocampal volumes, which is consistent with findings observed in schizophrenia. In addition, DTI revealed that diffusion fractional anisotropy retrieved from corpus callosum and cingulum were significantly decreased in MAM‐exposed rats, suggesting that demyelination occurred in these white‐matter fiber tracts. Imaging findings were confirmed by conducting histological analysis using hematoxylin and eosin and Luxol fast blue stainings. In summary, structural abnormalities resulting from a MAM environmental challenge parallel cerebral pathology observed in schizophrenia. The MAM model incorporating noninvasive imaging techniques may therefore serve as an improved translational research tool for assessing new treatments for schizophrenia. Synapse, 2010. © 2010 Wiley‐Liss, Inc.
BSiZer
Authors: Holmström Lasse 
Published: August 2010

AbstractBSiZer is a smoothing‐based Bayesian data analysis tool that can be used to find scale‐dependent features in scatter plots. It uses a scale space approach which means that, instead of just one smooth, a whole family of smoothing levels are explored, with each level thought to describe the object of interest at a particular scale or resolution. While the original BSiZer was used to analyze curves underlying noisy data, we discuss also its subsequent extensions to the analysis of images and random fields. The methodology is demonstrated with applications to climate reconstruction and prediction and image analysis. © 2010 John Wiley & Sons, Inc.This article is categorized under:

Statistical Learning and Exploratory Methods of the Data Sciences > Knowledge Discovery
On the predictability of zero‐stiffness postbuckling
Authors: Mang H.A. , Höfinger G. , Jia X. 
Published: August 2010

AbstractThe purpose of this paper is to derive sufficient and necessary conditions for zero‐stiffness postbuckling which is bound up with a favorable form of transition from imperfection sensitivity to imperfection insensitivity in the course of sensitivity analysis of the initial postbuckling path. Zero‐stiffness postbuckling as such is shown to be imperfection insensitive. Choosing Koiter's initial postbuckling analysis as the vehicle for answering the question of predictability of zero‐stiffness postbuckling seems, at first sight, to be a contradiction in terms, since zero‐stiffness postbuckling includes the entire postbuckling path whereas Koiter's initial postbuckling analysis is practically restricted to the neighborhood of the bifurcation point. The theoretical findings presented in this work are verified numerically.
The Making and Remaking of a Chinese Hospital in Hong Kong
Authors: MA SHU-YUN 
Published: August 2010

AbstractHong Kong's hospital system has long been the territory of Western medicine. However, during the Severe Acute Respiratory Syndrome (SARS) outbreak in 2003, an integrative approach, combining Chinese and Western medicines, was used in some hospitals in Hong Kong, suggesting a revival of Chinese medicine in the hospital system of this former British colony. This paper will explain how this could happen, by situating the event in the over 160 years' long history of Chinese medicine in Hong Kong. Specifically, it will focus on the role of ‘Chinese medicine’ and ‘traditional Chinese medicine’ in Tung Wah Hospital, a local charity established in 1870, which grew subsequently into one of the largest voluntary organizations in Hong Kong. It will also show how the fall and revival of Chinese medicine in this hospital were related to two epidemics: the bubonic plague in 1894, and the SARS outbreak in 2003.
A review of early supported discharge after stroke
Authors: Brewer Linda , Williams David 
Published: August 2010

SummaryStroke is a leading cause of disability worldwide and patients with stroke frequently require prolonged periods of in-patient rehabilitation prior to discharge. This poses a large economic strain on health services, and the cost-effectiveness of this system has been questioned. However, in implementing changes in the delivery of post-acute stroke care it is important that patient outcome is not compromised. Early supported discharge (ESD) was introduced approximately 15 years ago and allows suitable patients to be discharged home early with increased support from a well co-ordinated, multi-disciplinary rehabilitation team in the patient's own home. This paper focuses upon the evidence available from multiple international studies of ESD over the last decade, including both clinical benefit and cost-effectiveness. Findings from these trials are largely positive resulting from a reduction in bed days, therefore overall cost, and an improvement in function and independence reported in many studies. Suitable patient selection, careful discharge planning and continuity of care by the ESD linked to a stroke unit are essential components of the success of this service.
Scanning Electron and Confocal Scanning Laser Microscopy Imaging of the Ultrastructure and Viability of Vaginal Candida albicans and Non-Albicans Species Adhered to an Intrauterine Contraceptive Device
Authors: Paiva Luciene C. Farias , Donatti Lucélia , Patussi Eliana V. , Svizdinski Terezinha I.E. , Lopes-Consolaro Márcia E. 
Published: August 2010

AbstractAlthough bacterial biofilms have been studied in detail, adhesion of Candida albicans and non-albicans species to an intrauterine contraceptive device (IUD) is not clear. The objective of this study was to evaluate aspects of imaging of the ultrastructure and viability of vaginal yeasts adhered to different parts of an IUD, through scanning electron microscopy (SEM) and confocal scanning laser microscopy (CSLM). We studied yeasts isolated from different patients with vulvovaginal candidiasis: C. albicans, C. glabrata, C. guillermondii, C. parapsilosis, C. tropicalis, and Saccharomyces cerevisiae. A suspension of the each yeast was prepared and incubated with IUD parts (tail, without copper, and copper-covered). SEM and CSLM showed that all the vaginal yeasts adhered to all the parts of the IUD and demonstrated viability, including 30 days after contact for C. albicans. Possibly irregularities of IUD surface contribute to the adherence process. Although all of the IUD parts contribute to retention of yeasts in the genital tract, high concentration of yeast cells on the tail may indicate the importance of this segment in maintaining the colonization by yeast cells because the tail forms a bridge between the external environment, the vagina that is colonized by yeast cells, and the upper genital tract where there is no colonization.