bluuebunny/crossref_metadata_2025_split huggingface dataset:
Gaseous titanium molybdates and tungstates: Thermodynamic properties and structures
Authors: Lopatin Sergey I. , Panin Andrej I. , Shugurov Sergey M. , Emelyanova Ksenia A. 
Published: October 2014

RATIONALETitanium is a component of various construction materials, which is often used at high temperature and in an oxidizing atmosphere. Thermally stable even at high temperatures, titanium compounds may appear in the condensed phase. To predict the possibility of existence of gaseous associates formed by titanium oxides it is important to know their thermodynamic characteristics. Until the present investigation no gaseous salts of titanium were known.METHODSMeasurements were performed by high‐temperature Knudsen effusion mass spectrometry with a MS‐1301 mass spectrometer. Vaporization was carried out using molybdenum and tungsten effusion cells containing samples of pure Au, Ti3O5 and SiO2. A theoretical study of gaseous titanium molybdates and tungstates in different spin states was performed by quantum chemical density functional theory (DFT) B3LYP and M06 methods.RESULTSOn the basis of the equilibrium constants of gaseous reactions, the standard formation enthalpies of gaseous TiMoO3 (−424 ± 28 kJ/mol), TiWO3 (−400 ± 22 kJ/mol), TiMoO4 (−795 ± 29 kJ/mol), TiWO4 (−750 ± 24 kJ/mol), TiMoO5 (−1146 ± 23 kJ/mol) and TiWO5 (−1125 ± 22 kJ/mol) at 298 K were determined. Energetically favorable structures were localized and vibrational frequencies were evaluated in the harmonic approximation. Natural atomic charges, bond orders, and valence indices were calculated for all relevant structures.CONCLUSIONSThe stability of gaseous species TiMoOn and TiWOn (n = 3, 4, 5) was confirmed by high‐temperature mass spectrometry. A number of gas‐phase reactions involving titanium‐containing gaseous salts were studied. Enthalpies of reactions of gaseous TiXOn (X = Mo, W; n = 3, 4, 5) formation were evaluated theoretically and the obtained values are in agreement with the experimental ones. Copyright © 2014 John Wiley & Sons, Ltd.
Thymol treatment of bacteria prior to matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometric analysis aids in identifying certain bacteria at the subspecies level
Authors: Holland Ricky D. , Wilkes Jon G. , Cooper Willie M. , Alusta Pierre , Williams Anna , Pearce Bruce , Beaudoin Michael , Buzatu Dan 
Published: October 2014

RATIONALEThe identification of bacteria based on mass spectra produced by matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry (MALDI‐TOFMS) has become routine since its introduction in 1996. The major drawback is that bacterial patterns produced by MALDI are dependent on sample preparation prior to analysis. This results in poor reproducibility in identifying bacterial types and between laboratories. The need for a more broadly applicable and useful sample handling procedure is warranted.METHODSThymol was added to the suspension solvent of bacteria prior to MALDI analysis. The suspension solvent consisted of ethanol, water and TFA. The bacterium was added to the thymol suspension solvent and heated. An aliquot of the bacterial suspension was mixed directly with the matrix solution at a 9:1 ratio, matrix/bacteria solution, respectively. The mixture was then placed on the MALDI plate and allowed to air dry before MALDI analysis.RESULTSThe thymol method improved the quality of spectra and number of peaks when compared to other sample preparation procedures studied. The bacterium‐identifying biomarkers assigned to four strains of E. coli were statistically 95% reproducible analyzed on three separate days. The thymol method successfully differentiated between the four E. coli strains. In addition, the thymol procedure could identify nine out of ten S. enterica serovars over a 3‐day period and nine S. Typhimurium strains from the other ten serovars 90% of the time over the same period.CONCLUSIONSThe thymol method can identify certain bacteria at the sub‐species level and yield reproducible results over time. It improves the quality of spectra by increasing the number of peaks when compared to the other sample preparation methods assessed in this study. Published in 2014. This article is a U.S. Government work and is in the public domain in the USA.
Guaranteed estimates of the domain of attraction for a class of hybrid systems
Authors: Luk Chuen Kit , Chesi Graziano 
Published: October 2014

SummaryThis paper addresses the estimation of the domain of attraction for a class of hybrid nonlinear systems where the state space is partitioned into several regions. Each region is described by polynomial inequalities, and the union of all the regions is a complete cover of the state space. The system dynamics are defined on each region independently from the others by polynomial functions. First, the problem of computing the largest sublevel set of a Lyapunov function included in the domain of attraction is considered. An approach is proposed for addressing this problem based on linear matrix inequalities, which provides a lower bound of the sought estimate by establishing negativity of the Lyapunov function derivative on each region. Second, a sufficient and necessary condition is provided for establishing optimality of the found lower bound, which requires to solve linear algebra operations in typical cases. Third, the problem of looking for Lyapunov functions that maximize the estimate of the domain of attraction is considered, describing several strategies where the proposed approach can be readily adopted. Copyright © 2014 John Wiley & Sons, Ltd.
At‐A‐Station Hydraulic Geometry Simulator
Authors: McParland Daniel , Eaton Brett , Rosenfeld Jordan 
Published: October 2014

AbstractPresented in this paper is a hydraulic model that combines a rational regime theory with an at‐a‐station hydraulic geometry simulator (ASHGS) to predict reach‐averaged hydraulic conditions for flows up to but not exceeding the bankfull stage. The hydraulic conditions determined by ASHGS can be paired with an empirical joint frequency distribution equation and applicable habitat suitability indices to generate weighted usable area (WUA) as a function of flow. ASHGS was tested against a 2‐dimensional hydrodynamic model (River2D) of a mid‐size channel in the Interior Region of British Columbia. By linking ASHGS to a regime model, it becomes possible to evaluate the direction and magnitude of habitat changes associated with a wide range of environmental changes. Our regime model considers flow regime, sediment supply, and riparian vegetation: these governing variables can be used to simulate responses to forest fire, flow regulation and changes in climate and land use. Practitioners can examine ‘what‐if’ scenarios that otherwise would be too expensive and time consuming to fully explore. The model boundaries of commonly used data‐intensive hydraulic habitat models (e.g. PHABSIM) are not easily adjusted and such models are not designed to estimate future morphological and hydraulic habitat conditions in rivers the undergo significant channel restructuring. The proposed model has the potential to become an accepted flow assessment tool amongst practitioners due to modest data requirements, user‐friendliness, and large spatial applicability; it can be used to conduct preliminary assessments of channel altering projects and determine if in‐depth habitat assessments are justified.
Engineering Toxin-Resistant Therapeutic Stem Cells to Treat Brain Tumors
Authors: Stuckey Daniel W. , Hingtgen Shawn D. , Karakas Nihal , Rich Benjamin E. , Shah Khalid 
Published: October 2014

Abstract
Pseudomonas exotoxin (PE) potently blocks protein synthesis by catalyzing the inactivation of elongation factor-2 (EF-2). Targeted PE-cytotoxins have been used as antitumor agents, although their effective clinical translation in solid tumors has been confounded by off-target delivery, systemic toxicity, and short chemotherapeutic half-life. To overcome these limitations, we have created toxin-resistant stem cells by modifying endogenous EF-2, and engineered them to secrete PE-cytotoxins that target specifically expressed (interleukin-13 receptor subunit alpha-2) or overexpressed (epidermal growth factor receptor) in glioblastomas (GBM). Molecular analysis correlated efficacy of PE-targeted cytotoxins with levels of cognate receptor expression, and optical imaging was applied to simultaneously track the kinetics of protein synthesis inhibition and GBM cell viability in vivo. The release of IL13-PE from biodegradable synthetic extracellular matrix (sECM) encapsulated stem cells in a clinically relevant GBM resection model led to increased long-term survival of mice compared to IL13-PE protein infusion. Moreover, multiple patient-derived GBM lines responded to treatment, underscoring its clinical relevance. In sum, integrating stem cell-based engineering, multimodal imaging, and delivery of PE-cytotoxins in a clinically relevant GBM model represents a novel strategy and a potential advancement in GBM therapy. Stem Cells 2015;33:589–600
Neural Crest Specification by Inhibition of the ROCK/Myosin II Pathway
Authors: Kim Kyeongmi , Ossipova Olga , Sokol Sergei Y. 
Published: October 2014

Abstract
Neural crest is a population of multipotent progenitor cells that form at the border of neural and non-neural ectoderm in vertebrate embryos, and undergo epithelial-mesenchymal transition and migration. According to the traditional view, the neural crest is specified in early embryos by signaling molecules including BMP, FGF, and Wnt proteins. Here, we identify a novel signaling pathway leading to neural crest specification, which involves Rho-associated kinase (ROCK) and its downstream target nonmuscle Myosin II. We show that ROCK inhibitors promote differentiation of human embryonic stem cells (hESCs) into neural crest-like progenitors (NCPs) that are characterized by specific molecular markers and ability to differentiate into multiple cell types, including neurons, chondrocytes, osteocytes, and smooth muscle cells. Moreover, inhibition of Myosin II was sufficient for generating NCPs at high efficiency. Whereas Myosin II has been previously implicated in the self-renewal and survival of hESCs, we demonstrate its role in neural crest development during ESC differentiation. Inhibition of this pathway in Xenopus embryos expanded neural crest in vivo, further indicating that neural crest specification is controlled by ROCK-dependent Myosin II activity. We propose that changes in cell morphology in response to ROCK and Myosin II inhibition initiate mechanical signaling leading to neural crest fates. Stem Cells 2015;33:674–685
Pneumatic forming of hardened concrete – building shells in the 21st century
Authors: Kromoser Benjamin , Kollegger Johann 
Published: October 2014

AbstractDouble‐curvature shells, used as supporting structures, are strong and save materials. Major parts of the applied loads can be carried by normal forces. Thus, the stresses are distributed very uniformly and efficiently over the entire cross‐section, and long spans can be built with small thicknesses. The state of the art in the construction of shell structures is characterized by a high labour input for formwork and falsework. A new construction method without formwork and falsework has been invented at the Institute for Structural Engineering at Vienna University of Technology. The idea of this new construction method is to build concrete shells with a double curvature originating from an initially plane plate. During the transformation process, the hardened concrete plate is lifted and the elements are bent with the aid of pneumatic formwork until the required curvature is reached. Non‐linear finite element calculations, tension tests, bending tests and bonding tests were carried out in order to determine a suitable combination of concrete and reinforcement. The second part of the paper describes a large‐scale experiment for the erection of a 17.6 × 10.8 m, 2.9 m high free‐form shell. Finally, different applications for the new method are explained.
Phenalenyl‐Based Open‐Shell Polycyclic Aromatic Hydrocarbons
Authors: Kubo Takashi 
Published: October 2014

AbstractThe phenalenyl radical is a polycyclic aromatic hydrocarbon (PAH) radical. Owing to its widely distributed spin structure, phenalenyl is relatively stable compared to other hydrocarbon radicals and has been studied from the viewpoint of its application to electroconductive and magnetic materials. In addition, a strong intermolecular spin–spin coupling nature is another feature of phenalenyl. This account summarizes my studies so far into PAH radicals containing the phenalenyl scaffold in terms of their amphoteric redox properties and singlet biradical character, which strongly rely on the characteristic electronic structure, that is, non‐bonding character and sixfold symmetry of a singly occupied molecular orbital of the phenalenyl radical.
Electronic structure of conducting organic polymers: insights from time‐dependent density functional theory
Authors: Salzner Ulrike 
Published: October 2014

Conducting organic polymers (COPs) became an active field of research after it was discovered how thin films rather than insoluble infusible powders can be produced. The combination of the properties of plastics with those of semiconductors opened the research field of organic electronics. COPs share many electronic properties with inorganic semiconductors, but there are also major differences, e.g., the nature of the charge carriers and the amount of the exciton binding energy. Theoretical analysis has been used to interpret experimental observations early on. The polaron model that was developed from one‐electron theories is still the most widely used concept. In the 1990s, time‐dependent density functional theory (TDDFT) became available for routine calculations. Using TDDFT, electronic states of long oligomers can be calculated. Now UV spectra of neutral and oxidized or reduced species can be compared with in situ UV spectra recorded during doping. Likewise states of cations can be used to model photoelectron spectra. Analysis of states has resolved several puzzles which cannot be understood with the polaron model, e.g., the origin of the dual absorption band of green polymers and the origin of a ‘vestigial neutral band’ upon doping of long oligomers. DFT calculations also established that defect localization is not crucial for spectral changes observed during doping and that there are no bound bipolarons in COPs. WIREs Comput Mol Sci 2014, 4:601–622. doi: 10.1002/wcms.1194This article is categorized under:

Structure and Mechanism > Computational Materials Science
Electronic Structure Theory > Density Functional Theory
Theoretical and Physical Chemistry > Spectroscopy
White matter microstructure pathology in classic galactosemia revealed by neurite orientation dispersion and density imaging
Authors: Timmers Inge , Zhang Hui , Bastiani Matteo , Jansma Bernadette M. , Roebroeck Alard , Rubio‐Gozalbo M. Estela 
Published: October 2014

AbstractWhite matter abnormalities have been observed in patients with classic galactosemia, an inborn error of galactose metabolism. However, magnetic resonance imaging (MRI) data collected in the past were generally qualitative in nature. Our objective was to investigate white matter microstructure pathology and examine correlations with outcome and behaviour in this disease, by using multi‐shell diffusion weighted imaging. In addition to standard diffusion tensor imaging (DTI), neurite orientation dispersion and density imaging (NODDI) was used to estimate density and orientation dispersion of neurites in a group of eight patients (aged 16–21 years) and eight healthy controls (aged 15–20 years). Extensive white matter abnormalities were found: neurite density index (NDI) was lower in the patient group in bilateral anterior areas, and orientation dispersion index (ODI) was increased mainly in the left hemisphere. These specific regional profiles are in agreement with the cognitive profile observed in galactosemia, showing higher order cognitive impairments, and language and motor impairments, respectively. Less favourable white matter properties correlated positively with age and age at onset of diet, and negatively with behavioural outcome (e.g. visual working memory). To conclude, this study provides evidence of white matter pathology regarding density and dispersion of neurites in these patients. The results are discussed in light of suggested pathophysiological mechanisms.
Social Impact of Peripheral Nerve Injuries
Authors: Wojtkiewicz Danielle M. , Saunders James , Domeshek Leahthan , Novak Christine B. , Kaskutas Vicki , Mackinnon Susan E. 
Published: October 2014

Background Disorders involving the peripheral nervous system can have devastating impacts on patients' daily functions and routines. There is a lack of consideration of the impact of injury on social/emotional well-being and function. Methods We performed a retrospective database and chart review of adult patients presenting between 2010 and 2012 with peripheral nerve compression, brachial plexus injury, thoracic outlet syndrome (TOS), or neuromas. At the initial assessment, patients completed a questionnaire used to obtain demographic and psychosocial variable data including the (1) average level of pain over the last month, (2) self-perceived depression, (3) how much pain impacts quality of life (QoL), (4) current level of stress, and (5) ability to cope with stress. Statistical analyses were used to assess the differences between the dependent variables and diagnostic and demographic groups. Results This study included 490 patients (mean age 50± 15 years); the most common diagnosis was single nerve compression ( n = 171). Impact on QoL was significantly greater in patients with TOS, cutaneous peroneal compressions, and neuroma versus single site nerve compressions. Average pain, impact on QoL, and stress at home were significantly higher in females versus males. Impact on QoL was correlated with average pain, depression, stress at home, and ability to cope with stress at home. Conclusion Our study demonstrates that patients with single site nerve compression neuropathies experience fewer negative psychosocial effects compared to patients with more proximal upper extremity peripheral nerve disorders and neuromas. The impact on QoL was strongly correlated with pain and depression, where patients with neuromas and painful peroneal nerve entrapments reported greater detriments to QoL.
A review of environmental factors implicated in human developmental dysplasia of the hip
Authors: Rhodes Amanda M. L. , Clarke Nicholas M. P. 
Published: October 2014

Purpose Developmental dysplasia of the hip (DDH) is common, and the term encompasses a spectrum of anatomical abnormalities of the hip in which the femoral head displaces from the acetabulum. These abnormalities may be congenital or develop during infancy and/or childhood. Neither the prenatal and postnatal factors that predispose to hip instability nor the determinants of its resolution or persistence are well characterised. A multifactorial pathogenesis of DDH is commonly accepted and identified risk factors include a family history, being first born, breech presentation, female gender, high birth weight and oligohydramnios 1. Further to genetic factors, a number of nutritional, hormonal and mechanical influences on ligament laxity have been hypothesised. Methods A comprehensive search was conducted using NICE Healthcare Databases Advanced Search and Google Scholar engines, and the terms “nutrition”, “environmental”, “risk factors”, “CDH” and “DDH”. Wherever possible, evidence from randomised controlled trials, systematic reviews and expert review articles published in the medical and veterinary literature was considered. Results The relationship between a number of hormones and biochemical markers of nutritional status and the development of DDH has been repeatedly hypothesised upon in the last 45 years. Of those most frequently cited are calcium, vitamins C and D, and relaxin hormone. The evidence for these potential risk factors is provided mainly by canine studies, with a paucity of consistent or strong evidence in humans. Conclusions DDH is common and remains a leading cause of hip osteoarthritis in young adults. Neonatal clinical screening programmes for this condition have been in practice since the 1950s, albeit with varying levels of sensitivity. This review summarises current understanding of some of the most frequently cited nongenetic hypothesised risk factors, the significance of which remain to be determined.
Drug-Induced Modulation of T Lymphocytes as a Potential Mechanism of Susceptibility to Infections in Patients with Multiple Myeloma During Bortezomib Therapy
Authors: Li Juan , Li Ying , Huang Beihui , Zheng Dong , Chen Mei , Zhou Zhenhai 
Published: October 2014

AbstractBortezomib is effective in the therapy of multiple myeloma (MM), but causes infections that are different from those associated with conventional chemotherapy. It is important to identify the risk factors that facilitate infections associated with bortezomib therapy. In the present report, we sought to (1) define the features of the infections associated with this therapy and (2) identify the immune mechanisms responsible for the observed susceptibility to these infections. We first retrospectively analyzed the clinical data of 143 patients who had received bortezomib therapy for MM. We then prospectively assessed the modulation of T lymphocyte status during this therapy, and evaluated potential relationships between infections and T lymphocyte changes. The infection rates peaked during the first cycle of bortezomib therapy (47.6 %) in patients with MM (p < 0.05 vs. subsequent cycles). Bortezomib therapy was associated with higher incidence rates of viral and fungal infections (15.8 %,p < 0.05 vs. conventional chemotherapy). In addition, patients with the IgG immunophenotype showed higher bacterial and viral infection rates (respectively,p = 0.008 and 0.009). The T lymphocyte numbers significantly decreased after bortezomib therapy (p < 0.05), and the same was true for the Th1/Th2 ratio (p < 0.01). Patients with MM who have decreased lymphocyte counts, while on bortezomib therapy are more likely to develop bacterial or viral infections. In addition, an imbalance in T lymphocyte subsets is also associated with bacterial or viral infections in these patients.
Investigation of optimal position for implantable loop recorders by potential mapping with Reveal DX
Authors: Kawashima Akira , Tanimoto Fumi , Nagao Tsuyoshi , Toyoshima Takeshi , Okuyama Yuji 
Published: October 2014

AbstractBackgroundElectrode positioning is important for the operation of implantable loop recorders (ILRs). This study aimed to investigate optimal electrode positions for the implantation of ILRs.MethodsFifteen male subjects participated in the study and R wave amplitude data were collected from 15 areas in the left anterior chest area, with 4 variations of electrode angles and body positions.ResultsThe estimated minimum R wave amplitude values were greater than 0.3 mV (manufacturer‐recommended value) when electrodes were angled vertically and positioned on the midclavicular line of the third and the forth intercostal spaces or on the left sternal border of the fourth and fifth intercostal space and when angled at 45° to the right on the left sternal border of the third and the forth intercostal space.ConclusionsExploring areas around the left sternal border of the fourth intercostal space – where the R wave amplitudes are least affected by body positions – is a reliable method for choosing implantation locations for ILRs.