bluuebunny/crossref_metadata_2025_split huggingface dataset:
Methodologies to analyze surface bonding properties using parametric and density functional methods
Authors: Ruette Fernando , Sánchez Morella , Castellano Olga , Soscún Humberto 
Published: July 2009

AbstractThis work presents two general methodologies to calculate bond adsorption energy (BAE) between surface and adsorbate using parametric quantum (PQM) and density functional (DFM) methods. The first one corresponds to the bond partition energy technique that is directly applied to PQMs by using energy partition approach and considering diatomic and monoatomic energy changes. The second methodology to evaluate BAE, as well as for PQMs and DFMs, is by means of the following equation:whereEadsis the adsorption energy and ΔEsand ΔEacorrespond to energy changes in the surface and substrate due to adsorption, respectively. Applications to radical adsorption: H°, CH2°, and CH3° is performed on a grafitic grain model, using a polyaromatic hydrocarbon (PAH), such as coronene. The methods employed are a PQM (CATIVIC program) and DFMs (GAUSSIAN and DMol software packages). Results show thatEadsis completely different of BAE, because of distortion of surface and adsorbate. There is a strong destabilization in the region adjacent to the adsorption site and stabilization in the rest of the surface. Two terms for BAE are reported: one that corresponds to direct bonding interaction (BAEb) and other to long range ones, due to electrostatic interaction (BAEe). Owing to the important effects of bond strength adsorbate–surface interaction, results suggest that BAE is fundamental for understanding bond activation in adsorbate and surface, cooperative effects, diffusion, reaction, and desorption process. In general, similar results were found for both CATIVIC and DFMs, by using the second methodology. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
New intermolecular benchmark calculations on the water dimer: SAPT and supermolecular post‐Hartree–Fock approaches
Authors: Reinhardt P. , Piquemal J.‐P. 
Published: July 2009

AbstractIn this contribution, we propose accurate intermolecular benchmarks for the 10 standardized water dimers initially proposed by van Duijneveldt et al., following a study by Smith et al. (J Chem Phys, 1990, 92, 1240). Using the popular triple‐zeta aug‐cc‐pVTZ basis set, symmetry‐adapted perturbation theory (SAPT) computations have been performed and compared with supermolecular post‐Hartree–Fock techniques up to most recent explicitly correlated methods. Effects of approximated inclusion of third‐order corrections to induction and exchange‐induction energies are discussed. As SAPT results are close to the best available ab initio ones, detailed analysis of the available individual SAPT contributions to the interaction energy confirms that electron correlation acts not only on its long‐range dispersion part but also on its separated physical components. This permits to assess the validity of the usual HF+Dispersion model as approximation to add pure correlation effects to orbital‐based interaction schemes. The study proposes extensive benchmark data in a Supporting Information part to provide useful data for the development and the test of new force field energy functions for water. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Core repulsion effects in alkali trimers
Authors: Guérout R. , Soldán P. , Aymar M. , Deiglmayr J. , Dulieu O. 
Published: July 2009

AbstractThe present article is related to a talk presented during the Symposium on Coherent Control and Ultracold Chemistry held during the Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP‐VI, July 2008). The talk was entitled “Electronic structure properties of alkali dimers and trimers. Prospects for alignment of ultracold molecules.” Here we report on the electrostatic repulsion forces of the ionic cores at short separation, involved when the potential energy surfaces of alkali trimers are calculated with a quantum chemistry approach based on effective large‐core potentials for ionic core description. We demonstrate that such forces in the triatomic molecule can be obtained as the sum of three pairwise terms. We illustrate our results on the lowest electronic states of Cs3, which are computed for the first time within a full configuration interaction based on a large Gaussian basis set. As a preliminary section, we also propose a brief introduction about the importance of alkali trimer systems in the context of cold and ultracold molecules. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
2‐DOF discrete‐time nonlinear ℋ︁∞‐filters
Authors: Aliyu M. D. S. , Boukas E. K. 
Published: July 2009

AbstractIn this paper, a new theory of two‐degrees‐of‐freedom (2‐DOF)‐ℋ︁∞ and certainty‐equivalent filters is presented. Exact and approximate solutions to the nonlinear ℋ︁∞ filtering problem using this class of filters are derived in terms of discrete‐time Hamilton–Jacobi–Isaacs equations. The expressions for the filter gains are determined as functions of the filter state and the system's output in contrast to earlier results. Hence, it is shown that coupled with the additional degree‐of‐freedom, these filters are a substantial improvement over the earlier 1‐DOF case. The theory presented is also generalized to n‐DOF filters, which bore strong connections to linear infinite‐impulse response filters and hence are generalizations of this class of filters to the nonlinear setting. Simulation results are also given to show the usefulness of the new approach. Copyright © 2009 John Wiley & Sons, Ltd.
High‐Pressure Syntheses, Crystal Structures, and Properties of the Transition Metal Borates β‐MB4O7 (M = Fe, Co)
Authors: Neumair Stephanie C. , Knyrim Johanna S. , Glaum Robert , Huppertz Hubert 
Published: July 2009

AbstractThe tetraborates β‐FeB4O7 and β‐CoB4O7 were synthesized under high‐pressure/high‐temperature conditions of 10.5 GPa/900 °C (β‐FeB4O7) and 7.5 GPa / 1250 °C (β‐CoB4O7) in a Walker‐type multianvil apparatus. Single crystal structure determinations of both compounds revealed an isotypy to β‐MB4O7 (M = Mn, Ni, Cu, Zn) and completed the series β‐MB4O7 from M = Mn–Zn. β‐FeB4O7 and β‐CoB4O7 crystallize in the space group Cmcm (Z = 4) with the parameters a = 1088.3(2), b = 652.4(2), c = 519.5(1) pm, V = 0.3688(2) nm3, R1 = 0.0376, wR2 = 0.1020 (all data), and a = 1087.0(2), b = 646.8(2), c = 517.4(2) pm, V = 0.3638(2) nm3, R1 = 0.0224, wR2 = 0.0561 (all data), respectively. The compounds consist exclusively of corner‐sharing BO4‐tetrahedra, forming a network with channels of four‐ and six‐membered rings. Inside the six‐membered rings, the metal ions are coordinated with five oxygen ions. β‐CoB4O7 shows distinct dichroic behavior.
Russell Strong and the History of Reduced‐Size Liver Transplantation
Authors: Garcea Guiseppe , Nabi Hajir , Maddern Guy J. 
Published: July 2009

AbstractOn the basis of their innovation and experience with reduced‐size grafts in children, 20 years ago, Russell Strong and his team in Brisbane, Australia, performed the first successful living donor liver transplant in the world from a mother to her son. The mismatch between supply and demand for deceased donor organs has fueled the expansion of all forms of reduced‐size grafts, including split‐liver and living donor transplantation. This review outlines the story of Russell Strong, reduced‐size liver transplantation techniques, and the development of living donor liver transplantation.
Phylogeography of the Coccus scale insects inhabiting myrmecophytic Macaranga plants in Southeast Asia
Authors: Ueda Shouhei , Quek Swee‐Peck , Itioka Takao , Murase Kaori , Itino Takao 
Published: July 2009

AbstractComparative historical biogeography of multiple symbionts occurring on a common host taxa can shed light on the processes of symbiont diversification. Myrmecophytic Macaranga plants are associated with the obligate mutualistic symbionts: Crematogaster (subgenus Decacrema) ants and Coccus scale insects. We conduct phylogeographic analyses based on mitochondrial cytochrome oxidase I (COI) from 253 scale insects collected from 15 locations in Borneo, Malaya and Sumatra, to investigate the historical biogeography of the scales, and then to draw comparisons with that of the symbiotic, but independently dispersing, Decacrema ants which are not specific to different Coccus lineages. Despite the different mode of ancient diversification, reconstruction of ancestral area and age estimation on the Coccus phylogeny showed that the scales repeatedly migrated between Borneo and Malaya from Pliocene to Pleistocene, which is consistent with the Decacrema ants. Just as with the ants, the highest number of lineages in the scale insects was found in northern northwest Borneo, suggesting that these regions were rainforest refugia during cool dry phases of the Pleistocene. Overall, general congruence between the Plio–Pleistocene diversification histories of the symbiotic scales and ants suggests that they experienced a common history of extinction/migration despite their independent mode of dispersal and host‐colonization.
Fatty Acid Composition of Baccaurea courtallensis Muell. Arg Seed Oil: an Endemic Species of Western Ghats, India
Authors: Mohan Srinivasa 
Published: July 2009

AbstractBaccaurea courtallensis Muell. Arg., a moderately sized evergreen tree of the Euphorbiaceae, is endemic to Western Ghats. Its fruits are edible, sour in taste, and contain 2–4 seeds. The native residents harvest the fruits for their medicinal value and for pickling. The seed weight is 0.28 g or 1.0 kg contains 3,500 seeds with a seed coat. The fruit to seed weight ratio is 34:1. Virtually, no work on the chemistry of the seeds or fruit of the species has been reported. Seeds of the species contain 22.5% oil on a dry kernel weight basis. Analysis of the composition of the oil revealed two major fatty acids palmitic acid (42.59%) and oleic acid (36.15%). Stearic acid content was 16.20% and myristic acid was 4.28% of the oil. Two minor acids present were lauric acid (0.40%) and linoleic acid (0.38%) and also including traces of linolenic acid. Physico‐chemical properties of the oil showed an acid value of 1.402, a saponification value of 166.89, a refractive index of 0.4239, a specific gravity of −0.938, and an optical rotation of α at 29 °C + 0.35° (λ = 589 nm).
Systematic review and meta‐analysis of interventions relevant for young offenders with mood disorders, anxiety disorders, or self‐harm
Authors: Townsend Ellen , Walker Dawn‐Marie , Sargeant Sally , Vostanis Panos , Hawton Keith , Stocker Olivia , Sithole Jabulani 
Published: June 2009

ABSTRACTBackgroundMood and anxiety disorders, and problems with self‐harm are significant and serious issues that are common in young people in the Criminal Justice System.AimsTo examine whether interventions relevant to young offenders with mood or anxiety disorders, or problems with self‐harm are effective.MethodSystematic review and meta‐analysis of data from randomised controlled trials relevant to young offenders experiencing these problems.ResultsAn exhaustive search of the worldwide literature (published and unpublished) yielded 10 studies suitable for inclusion in this review. Meta‐analysis of data from three studies (with a total population of 171 individuals) revealed that group‐based Cognitive Behaviour Therapy (CBT) may help to reduce symptoms of depression in young offenders.ConclusionsThese preliminary findings suggest that group‐based CBT may be useful for young offenders with such mental health problems, but larger high quality RCTs are now needed to bolster the evidence‐base.
Involvement of C‐jun NH2‐terminal kinase and apoptosis induced factor in apoptosis induced by deglycosylated bleomycin in laryngeal carcinoma cells
Authors: Brahim Souhir , Aroui Sonia , Abid Kaouthar , Kenani Abderraouf 
Published: July 2009

AbstractIn our previous studies, we demonstrated that the deglycosylation of bleomycin‐A2 (BLM‐A2) does not affect the capacity of this drug to induce cell death by apoptosis in a caspase‐independent manner in laryngeal cancer cells (HEp‐2), but suppresses the ability of BLM‐A2 to induce ROS formation. We have now investigated the consequence of BLM‐A2 deglycosylation in terms of the involvement of apoptotic pathways in HEp‐2 cells. Apoptosis induced by bleomycin‐A2 and deglyco‐BLM‐A2 is associated with the release of cytochrome c and AIF. Only Bax was oligomerized with BLM‐A2‐induced HEp‐2 cell death. BLM‐A2 and deglyco‐BLM‐A2‐induced apoptosis depended on JNK activation but was independent of death receptors expression. In contrast, both of these drugs would sensitize HEp‐2 cells to death receptor ligand‐induced cell death. These observations indicate that the deglycosylation of BLM does not impair the ability of the drug to trigger cell death through activation of the intrinsic pathway by the release of AIF responsible for mitochondrial permeability and chromatin condensation independent of caspases activation.
Referral practices in patients suffering from non‐malignant chronic pain
Authors: Schulte Erika , Hermann Katja , Berghöfer Anne , Hagmeister Hartmut , Schuh‐Hofer Sigrid , Schenk Michael , Kopf Andreas , Vilain Martyn , Martus Peter , Willich Stefan N. , Boemke Willehad 
Published: July 2009

AbstractThis paper presents the results of a prospective observational cohort study investigating referral practices to six specialized pain centres (SPCs) in 303 patients with headache (HD), low back pain (LBP), and neuropathic pain (NP). The study was divided into three parts. Part 1: The pain health care history (contacts with general practitioners and specialists, further referrals, time spans, therapies) before first contact with the SPC. Part 2: Reality of pain therapy and management in the SPC (patients’ attrition, interdisciplinarity of therapy and novel therapeutic strategies instigated). Part 3: Follow‐up and assessment of pain levels (NRS, SES), disability scores (PDI), QoL scores (SF 12), and anxiety and depression scores (HADS) at 0, 6 and 12 months. Using an ordinal linear regression model, factors predicting a good treatment outcome were identified.On average it took 3 years of pain symptoms before first consultation with GP. The median time period from the first pain sensations until the appointment in the SPC was 12 years. Nearly half of the referrals to specialists or SPCs were initiated by a non‐professional. In the SPC the medication was changed in 71% of cases. Care was interdisciplinary in only 32%. At 6 and 12 months after the first contact with the SPC, only 20% of the patients had improved with respect to levels of pain and psychometric data. A high degree of chronicity, a history of pain‐associated surgeries and low social support were negative predictors for treatment outcome.
Magnetic resonance imaging study of cerebral sulci in low‐risk preterm children
Authors: Zubiaurre‐Elorza Leire , Soria‐Pastor Sara , Junqué Carme , Vendrell Pere , Padilla Nelly , Rametti Giuseppina , Bargalló Núria , Botet Francesc 
Published: June 2009

AbstractPremature birth is associated with several brain dysfunctions including changes in the normal pattern of sulcal development. Previous studies on sulcal abnormalities were performed in subjects with perinatal brain complications. We selected a sample of preterm subjects with a low risk of neurodevelopmental abnormalities with the aim of investigating the effects of prematurity per se. Surface and maximum depth measures of four sulci that develop at different gestational ages were obtained using Anatomist/Brain Visa 3.0.2 software. The sulci measured were the olfactory sulcus (16 weeks), the parieto‐occipital sulcus (22–23 weeks), the superior temporal sulcus (32 weeks) and the orbitofrontal sulcus (36–39 weeks). The sample comprised 17 low‐risk preterms (mean gestational age: 32 weeks) and 16 full‐term children who were matched for age at scan, gender, handedness and socio‐cultural status. Analysis of surface variance showed a significant group effect (P < 0.015), as well as an interaction between the type of sulcus and group (P < 0.001). The superior temporal sulcus surface was inferior in the low‐risk preterm group compared to controls. Our findings suggest that even without perinatal complications, premature birth affects sulcal morphology.
Early maternal separation and chronic variable stress in adulthood changes the neural activity and the expression of glucocorticoid receptor in limbic structures
Authors: Rivarola María Angélica , Suárez Marta Magdalena 
Published: June 2009

AbstractThere is increasing evidence that early adverse experience contributes to the development of stress susceptibility, and increases the onset of stress‐related psychiatric disorders in stressful environments in adulthood. This study addressed whether or not prolonged maternal separation, a well‐established model of early stress, affects adult limbic areas related to the regulation of the hypothalamic‐pituitary‐adrenal axis in exposure to chronic variable stress in adulthood. Rats were subjected to daily maternal separation for 4.5 h during postnatal days 1–21. As adults, the animals were exposed to a variable chronic stress paradigm of 24 days. Persistent changes were assessed in glucocorticoid receptor density and Fos activity in the anterodorsal thalamic nuclei, mammillary nuclei and retrosplenial cortex. Immunohistochemical analysis revealed that adult maternally separated animals had increased levels of c‐Fos immunoreactivity in the anterodorsal thalamic nuclei as well as in the mammillary nuclei compared to normal non‐maternally separated animals. Chronic variable stress in maternally separated and non‐maternally separated animals diminished glucocorticoid receptor density in the anterodorsal thalamic nuclei but not in the rest of the nuclei analyzed. These results indicate that c‐Fos immunoreactivity as well as glucocorticoid receptor expression in the anterodorsal thalamic nuclei and mammillary nuclei exhibit long‐term alterations in adult rats following repeated maternal separation and subsequent stress exposure. Recognition of these adaptations helps to define the brain regions and neural circuitry associated with persistent alterations induced by early life environment and the development of stress‐associated disorders.
Hypoxia–ischemia causes persistent movement deficits in a perinatal rabbit model of cerebral palsy: assessed by a new swim test
Authors: Derrick Matthew , Drobyshevsky Alexander , Ji Xinhai , Chen Lina , Yang Yirong , Ji Haitao , Silverman Richard B. , Tan Sidhartha 
Published: July 2009

AbstractThe relationship of movement between different muscle groups has not been quantified before in the newborn period. Cerebral palsy (CP), which often occurs as a result of perinatal hypoxia–ischemia (H–I), is categorized depending on clinical presentation, brain region involvement and extent of involvement. In order to test different brain region involvement, this study investigates individual and multi‐joint involvement in a rabbit model of CP. Pregnant rabbits at 70% gestation were subjected to 40‐min uterine ischemia. Newborn rabbit kits were subjected to a swim test at 5 time points over the first 11 days of life. H–I kits were divided into hypertonic and non‐hypertonic groups based on muscle tone at birth. The ranges and velocity of angular movement of the forelimb and hind limb joints (wrist, elbow, shoulder, ankle, knee and hip) during supported swimming were determined. Severely impaired (hypertonic) animals have significantly reduced range and angular velocity of joint motion, which do not improve over time. The non‐hypertonic group showed deficits in wrist and hind limb movements that were not evident on prolonged observation. Preventive treatment with an inhibitor of neuronal nitric oxide synthase decreased the incidence of severely impaired kits; the non‐hypertonic kits showed a different pattern of swimming. Supported swimming allows quantification of limb and joint motion in the principal plane of movement in the absence of weight bearing and decreases the need for balance control. Identification and quantification of milder deficits allows mechanistic studies in the causation of H–I injury as well as estimation of recovery with therapeutic agents.
Actions needed to improve maternal health
Authors: Al‐Saleh Eyad , Di Renzo Gian Carlo 
Published: June 2009

AbstractThe health of mothers and their children is of critical importance, both as a reflection of the current health status of a large segment of the world's population and as a predictor of the health of the next generation. A range of indicators of maternal and neonatal health exist—those primarily affecting pregnant and postpartum women, and those affecting the health and survival of infants. Pregnancy outcome may be affected by toxicant exposure, maternal habits, occupational hazards, psychosocial factors, socioeconomic status, racial disparity, chronic stress, and infections. An increase in obstetric pathologies related to lifestyle, environment, aging, and diet has been seen in Western countries. Large segments of the population are obese and this factor is associated with a great number of adverse reproductive health outcomes. In other countries, the most important objective is to reduce the incidence of infectious diseases and their transmission from mother to fetus. AIDS remains the leading cause of death of children worldwide.
Perceiving images and telling tales: A visual and verbal analysis of the meaning of the internet
Authors: Joy Annamma , Sherry John , Venkatesh Alladi , Deschenes Jonathan 
Published: July 2009

AbstractThis paper uses visual and verbal analysis to delve into the multi‐faceted ways in which individuals construct their own meanings and shape their own experiences with the Internet. We build on the Zaltman Metaphor Elicitation Technique, and the principles of visual rhetoric to show how perceptual processes affect picture choices, and how these choices contribute to the narrative imagination. Numerous perceptual principles [abstraction, concept formation, perceptual problem solving, constancy, closure, symmetry and balance]are identified in the choice and organization of visual images. The argument we make is that images and words (visual and textual processes) provide deeper insights into our understanding of consumer online experiences.
Spatiotemporal and Kinematic Effect of Peroneal Nerve Stimulation Versus an Ankle‐Foot Orthosis in Patients With Multiple Sclerosis: A Case Series
Authors: Sheffler Lynne R. , Bailey Stephanie Nogan , Chae John 
Published: July 2009

ObjectiveTo compare the effect of a surface peroneal nerve stimulator (PNS) versus an ankle‐foot orthosis (AFO) on spatiotemporal and kinematic parameters of gait in patients with multiple sclerosis.DesignThis was a case series design.ParticipantsFour subjects with multiple sclerosis and dorsiflexion weakness.InterventionQuantitative gait analysis with the use of (1) no device, (2) AFO, and (3) PNS as a single point‐in‐time assessment.Outcome MeasuresIncluded walking speed, stride length, cadence, and double support time; kinematic parameters included peak pelvic obliquity during swing, peak contralateral hip abduction during stance, peak knee flexion and hip flexion during swing, ankle dorsiflexion at initial contact, and peak ankle internal rotation during swing.ResultsOne‐way analysis of variance was used to compare intrasubject performance under the 3 device conditions. The PNS significantly increased ankle dorsiflexion angle at initial contact, as compared with both no device and the AFO, in 3 of the 4 subjects. However, other spatiotemporal and kinematic gait parameters were more variably affected by the device conditions.ConclusionsWith the exception of ankle dorsiflexion angle at initial contact, PNS and AFO have a variable effect on spatiotemporal and kinematic gait parameters in individual subjects with multiple sclerosis. Further studies are indicated to determine the clinical significance of intrasubject differences between device conditions.