bluuebunny/crossref_metadata_2025_split huggingface dataset:
Theoretical study on the mechanism of reaction between 3‐hydroxy‐3‐methyl‐2‐butanone and malononitrile catalyzed by magnesium ethoxide
Authors: Heng Lin‐Sen , Hu Qi‐Shan , Li Lai‐Cai , Wang Xin 
Published: January 2009

AbstractThe mechanism of reaction between 3‐hydroxy‐3‐methyl‐2‐butanone and malononitrile for the synthesis of 2‐dicyanomethylene‐4,5,5‐trimethyl‐2,5‐dihydrofuran‐3‐carbonitrile catalyzed by magnesium ethoxide was investigated by density functional theory (DFT). The geometries and the frequencies of reactants, intermediates, transition states, and products were calculated at the B3LYP/6–31G(d) level. The vibration analysis and the IRC analysis demonstrated the authenticity of transition states, and the reaction processes were confirmed by the changes of charge density at bond‐forming critical point. The results indicated that magnesium ethoxide is an effective catalyst in the synthesis of 2‐dicyanomethylene‐4,5,5‐trimethyl‐2,5‐dihydrofuran‐3‐carbonitrile from malononitrile and 3‐hydroxy‐3‐methyl‐2‐butanone. The activation energy of reaction with magnesium ethoxide decreased by 102.37 kJ mol−1compared with that of the reaction without it. The mechanism of reaction with catalyst magnesium ethoxide differs from that of reaction without it. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 41: 227–235, 2009
Calix[n]arenes mediated phase‐transfer catalytic synthesis of purine derivatives
Authors: Sharma Pratibha , Kumar Ashok , Sahu Vinita , Singh Jitendra 
Published: January 2009

AbstractA new route was designed to achieve the synthesis of purine derivatives under phase‐transfer catalysis conditions using calix[n]arenes TACnA (n = 4, 6, and 8) as phase‐transfer catalyst for the first time in this particular type of synthesis. The compounds were synthesized in excellent yields (70%–80%) and the structures were established on the basis of consistent IR, 1H NMR, FAB‐Mass, and elemental analyses data. Their purity has been ascertained by chromatographic resolution using acetonitrile, methanol, and water (50:30:20, v/v) as eluenting system. Moreover, the kinetics of the reaction was studied and it was found to obey first‐order kinetics. Effect of various parameters, namely, temperature, amount of catalyst, stirring speed, and so on was also investigated. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 41: 265–274, 2009
Kinetics and mechanism of the oxidation of carbon by NO2 in the presence of water vapor
Authors: Jeguirim M. , Tschamber V. , Brilhac J. F. 
Published: January 2009

AbstractThe kinetics and mechanism of the oxidation of carbon by NO2 in absence and presence of water vapor were studied in a fixed bed reactor. The rate of carbon oxidation by NO2 is enhanced in the presence of water vapor in the range of temperature 300–400°C. The benefit effect of water is attributed to the intermediate formation of traces of nitric and nitrous acids, which enhance the rate of the carbon oxidation without modifying the global mechanism reaction. Therefore, water acts as a catalyst for the carbon oxidation by NO2. A kinetic mechanism derived from this parametric study shows a decrease in the activation energy of carbon oxidation by NO2 in the presence of water vapor. This result is in agreement with the experimental observation. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 41: 236–244, 2009
CH3 + Cl = CH3Cl: RRKM/master equation modeling
Authors: Golden David M. 
Published: January 2009

AbstractData for the title reaction have been fitted using an RRKM/master equation approach. Energy transfer was modeled using an exponential decay with downward step sizes, ΔEd, as a fitting parameter. The low temperature (200 < T (K) < 300) combination of CH3 with Cl atoms in He can be accommodated with ΔEd (cm−1) = 400. Higher temperature (1600 < T (K) < 2100) decomposition in Ar required ΔEd(T) (cm−1) = 694(T/300)0.46. Previous analysis of the analogous system CH4 = CH3 + H required ΔEd(T) (cm−1) = 100(T/300) for He and ΔEd(T) (cm−1) = 150(T/300) for Ar. Understanding of the magnitudes and temperature dependence of ΔEd remains the greatest detriment to quantitative calculation, extrapolation, and prediction of unimolecular rate constants. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 41: 245–254, 2009
Substituent effect on nano TiO2‐ and ZnO‐catalyzed phenol photodegradation rates
Authors: Karunakaran Chockalingam , Dhanalakshmi Ramamoorthy 
Published: January 2009

AbstractPhotodegradation of phenol on TiO2 P25 Degussa, TiO2 Hombikat, TiO2 anatase, and ZnO nanoparticles exhibits identical photokinetic behavior. The degradation rates of 15 ortho‐, meta‐ and para‐ substituted phenols on the four semiconductor nanocrystals do not conform to the electronic effect of the substituents but show some common features. While the orthosubstituents slow down the reaction, nitro and hydroxyl groups enhance the same. The effects are rationalized. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 41: 275–283, 2009
Parkinson's disease is overdiagnosed clinically at baseline in diagnostically uncertain cases: A 3‐year European multicenter study with repeat [123I]FP‐CIT SPECT
Authors: Marshall Vicky L. , Reininger Cornelia B. , Marquardt Moritz , Patterson Jim , Hadley Donald M. , Oertel Wolfgang H. , Benamer Hani T.S. , Kemp Paul , Burn David , Tolosa Eduardo , Kulisevsky Jamie , Cunha Luis , Costa Durval , Booij Jan , Tatsch Klaus , Chaudhuri K. Ray , Ulm Gudrun , Pogarell Oliver , Höffken Helmut , Gerstner Anja , Grosset Donald G. 
Published: January 2009

AbstractOverdiagnosis of Parkinson's disease (PD) is suggested by specialist review of community diagnosis, and in postmortem studies. In specialist centers 4 to 15% of patients entered into clinical trials as early PD do not have functional imaging support for a PD diagnosis. In a European multicenter, prospective, longitudinal study, we compared clinical diagnosis with functional SPECT imaging using [123I]FP‐CIT (DaTSCAN™, GE Healthcare). Repeat observations were performed over 3 years in patients with tremor and/or parkinsonism in whom there was initial diagnostic uncertainty between degenerative parkinsonism and nondegenerative tremor disorders. Video‐recording of clinical features was scored independently of functional imaging results by two blinded clinicians at 36 months (= gold standard clinical diagnosis). Three readers, unaware of the clinical diagnosis, classified the images as normal or abnormal by visual inspection. The main endpoint was the sensitivity and specificity of SPECT imaging at baseline compared with the gold standard. In 99 patients completing the three serial assessments, on‐site clinical diagnosis overdiagnosed degenerative parkinsonism at baseline in diagnostically uncertain cases compared with the gold standard clinical diagnosis (at 36 months), the latter giving a sensitivity of 93% and specificity of 46%. The corresponding baseline [123I]FP‐CIT SPECT results showed a mean sensitivity of 78% and a specificity of 97%. Inter‐reader agreement for rating scans as normal or abnormal was high (Cohen's
$\hat{\kappa}$
= 0.94–0.97). © 2008 Movement Disorder Society
Walking along circular trajectories in Parkinson's disease
Authors: Guglielmetti Simone , Nardone Antonio , De Nunzio Alessandro Marco , Godi Marco , Schieppati Marco 
Published: January 2009

AbstractWe hypothesized that gait capacities would be more stressed in patients with Parkinson's disease (PD) when walking along curved than straight trajectories, owing to the complex adaptations required for this walking task. Twenty on‐phase patients with PD and 20 healthy subjects walked eyes‐open along straight and curved trajectories for 1 minute at self‐paced cadence and velocity. Step frequency along straight and curved trajectories was computed from video‐recordings of the lower limbs. Step frequency was not affected by trajectory shape in either patients with PD or healthy subjects. Distances run by the patients were shorter than normal under both conditions. However, in PD, distances were relatively shorter during curved than straight walking; therefore, decreased distances in PD were connected with decreased mean step length (as the ratio between distance and step number). No correlation was found between the above mentioned variables and the severity or duration of the disease or the frequency of falls. Walking along curved trajectories can highlight impaired gait control in on‐phase patients with PD, and can be suitable for the routine evaluation of possible walking disorders when straight walking is not significantly affected. © 2008 Movement Disorder Society
Restless legs syndrome in multiple sclerosis: A case‐control study
Authors: Deriu Marcello , Cossu Giovanni , Molari Andrea , Murgia Daniela , Mereu Alessandra , Ferrigno Paola , Manca Davide , Contu Paolo , Melis Maurizio 
Published: January 2009

AbstractThe aim of our study was to explore restless legs syndrome (RLS) frequency in multiple sclerosis (MS)‐patients and establish whether RLS could be a symptom of MS. Over a period of 1 year, we consecutively enrolled 202 MS‐patients and 212 healthy controls, matched for sex and age, in a case‐control study. All of them filled in a structured questionnaire according to IRLSSG criteria. Those patients who fit the diagnostic criteria were subsequently examined by a neurologist to verify the effective presence of RLS. A total of 91 MS‐patients (45%) responded positively to the questionnaires. The diagnosis of RLS was carried out in 29subjects (14.4%). Among the healthy controls, a definite diagnosis of RLS was achieved only in 6 subjects (2.8%). The risk of MS patients to present RLS was significantly higher (OR.5.76 P:0.00002) than the general population. None of them was affected by other medical conditions related to RLS developing. The 62 remaining patients presented numbness and weakness of the legs not suggestive of RLS. Our findings confirm a significant correlation between MS and RLS. In our opinion, MS must be definitively included among RLS causes. © 2008 Movement Disorder Society
A novel ferritin light chain gene mutation in a Japanese family with neuroferritinopathy: Description of clinical features and implications for genotype–phenotype correlations
Authors: Kubota Akatsuki , Hida Ayumi , Ichikawa Yaeko , Momose Yoshio , Goto Jun , Igeta Yukifusa , Hashida Hideji , Yoshida Kunihiro , Ikeda Syu‐Ichi , Kanazawa Ichiro , Tsuji Shoji 
Published: January 2009

AbstractNeuroferritinopathy is a hereditary neurodegenerative disorder caused by mutations in the ferritin light chain gene (FTL1). The cardinal features are progressive movement disturbance, hypoferritinemia, and iron deposition in the brain. To date, five mutations have been described in Caucasian and Japanese families, but the genotype–phenotype correlations remain to be established. We identified a novel FTL1 mutation (exon 4, c.641/642, 4‐nucletotide duplication) in a Japanese family and compared the clinical traits with those previously reported. All mutations but one are insertions in exon 4, resulting in frameshifts. Clinical features are similar among patients with the same mutations. Middle‐age onset chorea is common in patients with insertions in the 5′ portion of exon 4 including our cases, whereas patients with insertions in the 3′ portion of exon 4 develop early‐onset tremor, suggesting genotype–phenotype correlations. In this family, male predominance and normal serum ferritin levels are characteristic. © 2008 Movement Disorder Society
Drag minimization for Navier–Stokes Flow
Authors: Gao Zhiming , Ma Yichen , Zhuang Hongwei 
Published: January 2009

AbstractThis paper investigates the drag minimization in a two‐dimensional flow which is governed by a nonhomogeneous Navier–Stokes equations. Two approaches are utilized to derive shape gradient of the cost functional. The first one is to use the shape derivative of the fluid state and its associated adjoint state; the second one is to utilize the differentiability of a minimax formulation involving a Lagrange functional with a function space parametrization technique. Finally, a gradient type algorithm is effectively formulated and implemented for the mentioned drag minimization problem. © 2008 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2009
Node adaptive domain decomposition method by radial basis functions
Authors: González‐Casanova Pedro , Muñoz‐Gómez José Antonio , Rodríguez‐Gómez Gustavo 
Published: January 2009

AbstractDuring the last years, there has been increased interest in developing efficient radial basis function (RBF) algorithms to solve partial differential problems of great scale. In this article, we are interested in solving large PDEs problems, whose solution presents rapid variations. Our main objective is to introduce a RBF dynamical domain decomposition algorithm which simultaneously performs a node adaptive strategy. This algorithm is based on the RBFs unsymmetric collocation setting. Numerical experiments performed with the multiquadric kernel function, for two stationary problems in two dimensions are presented. © 2008 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2009
The backward group preserving scheme for 1D backward in time advection‐dispersion equation
Authors: Liu Chein‐Shan , Chang Chih‐Wen , Chang Jiang‐Ren 
Published: January 2009

AbstractIn this article, we propose a backward group preserving scheme (BGPS) on the advection‐dispersion equation (ADE) for tackling of the contamination problems. The BGPS has been successfully applied on the backward heat conduction problems as well as the backward in time Burgers equation, but it has never been applied to solve the ADE. The BGPS is able to recover the spatial distribution of groundwater contaminant concentration in this work. Several numerical examples are worked out, and we show, based on those numerical examples, that the BGPS is applicable to the ADE and the method can also handle the ADE with piecewise constant dispersion coefficients. When a steep gradient is appeared in the solution, several steps of the BGPS can be used to retrieve the desired initial data and its result is better than the marching‐jury backward beam equation (MJBBE) method as far as our examples are concerned. © 2008 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2010
Comparison of idiopathic thrombocytopenic purpura in children between 3 months and 2 years versus 2–5 years
Authors: Kalyoncu Derya , Yildirmak Yildiz , Cetinkaya Feyzullah 
Published: January 2009

AbstractIt has been reported that infantile idiopathic thrombocytopenic purpura (ITP) has different clinical features than ITP seen in older ages and classification of bleeding sites and grading of bleeding severity can be used in determining the risk of bleeding. In this study, patients with ITP were divided into two groups according to age (<2 years and 2–5 years). The clinical features, laboratory findings, treatment modalities, rate of response and chronicity, bleeding sites, grades of bleeding were compared between each group. No significant differences were established. Pediatr Blood Cancer 2009;52:656–658. © 2008 Wiley‐Liss, Inc.
Group counseling in the schools: Legal, ethical, and treatment issues in school practice
Authors: Crespi Tony D. 
Published: January 2009

AbstractSchool psychologists are interested in providing effective and efficient direct services to children. With a wide spectrum of psychological problems impacting children, group counseling represents one viable and valuable intervention. Given the complexity of group counseling, many schools and school psychologists are interested in legal and ethical issues impacting group interventions. From the attainment of appropriate consents for counseling to ethical dilemmas, the challenges involved in direct services are large. This article reviews mental health issues transforming children's mental health, considers differing group counseling models and stages of group development, and examines contemporary legal and ethical dilemmas inherent in school practice. Uniquely, a question‐and‐answer format is used to highlight legal issues for practice. © 2008 Wiley Periodicals, Inc.
Evaluation of a cancer exercise program: patient and physician beliefs
Authors: Peeters C. , Stewart A. , Segal R. , Wouterloot E. , Scott C. G. , Aubry T. 
Published: January 2009

AbstractObjective: Participation in an exercise intervention during cancer treatment diminishes the side effects associated with cancer therapies, although such benefits vary according to the disease and the patient characteristics. A structured exercise program providing an individualized fitness program tailored to the patients' illness, treatment, and fitness level would address this variability. However, the need, desired components, and anticipated barriers of such a program have not been systematically explored from either the point of view of cancer patients or treating oncologists.Methods: Sixty‐six cancer patients and 18 medical and radiation oncologists were surveyed on the above variables.Results: Cancer patients and oncologists alike perceived a need for a structured exercise program during and after medical treatment for cancer. Among cancer patients, the most commonly preferred feature was access to consultation with an exercise specialist who could take into account the patient's previous exercise and medical history. Over a third of patients reported interest in a hospital‐based fitness program. Oncologists were in favor of appropriate supervision of patients during exercise, and noted insufficient time to discuss exercise in their practice. Respondents noted time and parking as barriers to participation.Conclusion: Overall, results support the need for a supervised exercise program during active treatment for cancer and highlight the desired features of such a program. Copyright © 2008 John Wiley & Sons, Ltd.
Reach out to ENhancE Wellness in Older Cancer Survivors (RENEW): design, methods and recruitment challenges of a home‐based exercise and diet intervention to improve physical function among long‐term survivors of breast, prostate, and colorectal cancer
Authors: Snyder Denise Clutter , Morey Miriam C. , Sloane Richard , Stull Valeda , Cohen Harvey Jay , Peterson Bercedis , Pieper Carl , Hartman Terryl J. , Miller Paige E. , Mitchell Diane C. , Demark‐Wahnefried Wendy 
Published: January 2009

AbstractObjective: Cure rates for cancer are increasing, especially for breast, prostate, and colorectal cancer. Despite positive trends in survivorship, a cancer diagnosis can trigger accelerated functional decline that can threaten independence, reduce quality‐of‐life and increase healthcare costs, especially among the elderly who comprise the majority of survivors. Lifestyle interventions may hold promise in reorienting functional decline in older cancer survivors, but few studies have been conducted.Methods: We describe the design and methods of a randomized controlled trial, RENEW (Reach out to ENhancE Wellness), that tests whether a home‐based multi‐behavior intervention focused on exercise, and including a low saturated fat, plant‐based diet, would improve physical functioning among 641 older, long‐term (⩾5 years post‐diagnosis) survivors of breast, prostate, or colorectal cancer. Challenges to recruitment are examined.Results: Twenty thousand and fifteen cases were approached, and screened using a two‐step screening process to assure eligibility. This population of long‐term, elderly cancer survivors had lower rates of response (∼11%) and higher rates of ineligibility (∼70%) than our previous intervention studies conducted on adults with newly diagnosed cancer. Significantly higher response rates were noted among survivors who were White, younger, and more proximal to diagnosis and breast cancer survivors (p‐values<0.001).Conclusion: Older cancer survivors represent a vulnerable population for whom lifestyle interventions may hold promise. RENEW may provide guidance in allocating limited resources in order to maximize recruitment efforts aimed at this needy, but hard‐to‐reach population. Copyright © 2008 John Wiley & Sons, Ltd.
Level of physical activity and characteristics associated with change following breast cancer diagnosis and treatment
Authors: Harrison Sheree , Hayes Sandra C. , Newman Beth 
Published: January 2009

AbstractObjective: While the physical and psychosocial benefits of participating in physical activity (PA) during and following breast cancer treatment are well understood, less is known about rates and uptake of PA following diagnosis. This paper explores the levels and patterns of PA among women recently diagnosed with breast cancer and the factors associated with change in activity levels.Methods: Using a population‐based recruitment approach, PA levels of 287 breast cancer patients were assessed at 6, 12 and 18 months post‐diagnosis using the Behavioral Risk Factor Surveillance System, and then converted to MET (metabolic equivalent task)‐hours/week. Regression analyses were used to explore the correlates associated with change between 6 and 18 months post‐diagnosis.Results: Although more than 80% of women participated in PA at each testing phases, more than 50% were considered insufficiently active or sedentary according to national recommendations and less than one‐third reported engagement in vigorous or strength activities. Mean change in total MET‐hours/week between 6 and 18 months post‐diagnosis was minor (mean=0.10, median=0.0), however individual changes were substantial (ranging from −100 to +174 MET‐hours/week). Results are more encouraging for the lower threshold of 3+ MET‐hours/week, which may be most relevant specifically for breast cancer outcomes.Conclusions: Since the majority of women report insufficient levels of PA, there is a clear need for exercise interventions during and following breast cancer treatment. Few characteristics predict declines or improvements in PA levels, hence for optimal benefit, interventions should target the entire breast cancer population. Copyright © 2008 John Wiley & Sons, Ltd.
The development of risk criteria for high severity low frequency events
Authors: Henselwood Fred , Phillips K. Gerry 
Published: January 2009

AbstractQuantitative risk assessments (QRAs) are used within the field of process safety to decide the allocation of resources and risk reduction investments. Typically risk assessments involve the evaluation of probabilistic measures that estimate the average expected value for the situation being considered across a range of potential outcomes. The resulting expected value is then used to determine if a situation represents an acceptable or unacceptable risk based on a threshold value allotted to the risk. This approach often gives guidance that is at odds with the thoughts and behaviors of some stakeholders as illustrated by the “but what if it does happen?” type of question. This inconsistency results from the inherent limitation associated with expected value approaches in that the methodology is based on whether or not a mean assessed risk represents an acceptable risk while overlooking the possibility that a single scenario could represent an intolerable event. This article looks at an adjustment to traditional QRAs so as to assess both the acceptability of risk and the tolerability of the associated consequences relative to risk criteria. These adjustments have been found to better represent stakeholder perceptions of risk, more closely relate risk tolerance to corporate values and resources, and to better justify the use of various risk transfer strategies. © 2008 American Institute of Chemical Engineers Process Saf Prog, 2009