bluuebunny/crossref_metadata_2025 huggingface dataset:
Electronic, Vibrational, and Structural Properties of a Spin‐Crossover Catecholato–Iron System in the Solid State: Theoretical Study of the Electronic Nature of the Doublet and Sextet States
Authors: Simaan A. Jalila , Boillot Marie‐Laure , Carrasco Rosa , Cano Joan , Girerd Jean‐Jacques , Mattioli Tony A. , Ensling Jürgen , Spiering Hartmut , Gütlich Philipp
Published: January 2005

As a functional model of the catechol dioxygenases, [(TPA)Fe(Cat)]BPh4 (TPA = tris(2‐pyridylmethyl)amine and Cat = catecholate dianion) exhibits the purple‐blue coloration indicative of some charge transfer within the ground state. In contrast to a number of high‐spin bioinspired systems, it was previously shown that, in the solid state, [(TPA)Fe(Cat)]BPh4 undergoes a two‐step S = 1/2⇄S = 5/2 spin‐crossover. Therefore, the electronic and vibrational characteristics of this compound were investigated in the solid state by UV/Vis absorption and resonance Raman spectroscopies over the temperature range of the transition. This allowed the charge‐transfer transitions of the low‐spin (LS) form to be identified. In addition, the vibrational progression observed in the NIR absorption of the LS form was assigned to a five‐membered chelate ring mode. The X‐ray crystal structure solved at two different temperatures, shows the presence of highly distorted pseudo‐octahedral ferric complexes that occupy two nonequivalent crystalline sites. The variation of the molecular parameters as a function of temperature strongly suggests that the two‐step transition proceeds by a successive transition of the species in the two nonequivalent sites. The thermal dependence of the high‐spin fraction of metal ions determined by Mössbauer experiments is consistent with the magnetic data, except for slight deviations in the high temperature range. The optimized geometries, the electronic transitions, vibrational frequencies, and thermodynamic functions were calculated with the B3LYP density functional method for the doublet and the sextet states. The finding of a ground state that possesses a significant mixture of FeIII–catecholate and FeII–semiquinonate configurations is discussed with regard to the set of experimental and theoretical data.
A Nonanuclear Copper(II) Polyoxometalate Assembled Around a μ‐1,1,1,3,3,3‐Azido Ligand and Its Parent Tetranuclear Complex
Authors: Mialane Pierre , Dolbecq Anne , Marrot Jérôme , Rivière Eric , Sécheresse Francis
Published: January 2005

Reaction of CuII, [γ‐SiW10O36]8−, and N3− affords three azido polyoxotungstate complexes. Two of them have been characterized by single‐crystal X‐ray diffraction. Complex KNaCs10[{γ‐SiW10O36Cu2(H2O)(N3)2}2]⋅26 H2O (1) is obtained as crystals in few hours after addition of CsCl. This linear tetranuclear CuII complex consists in two [γ‐SiW10O36Cu2(H2O)(N3)2]6− units connected through two WO bridges. When the filtrate is left to stand for one night, a new complex is obtained. From both elemental analysis and IR spectroscopy, it has been postulated that this compound could be formulated K1.5Cs5.5[SiW10O37Cu2(H2O)2(N3)]⋅14 H2O (1 a), showing the loss of one azido ligand per polyoxometalate unit. Finally, when no cesium salt is added to the reaction medium, the nonanuclear complex K12Na7[{SiW8O31Cu3(OH)(H2O)2(N3)}3(N3)]⋅24 H2O (2) is obtained after three days. Compound 2 crystallizes in the R3c space group and consists in three {Cu3} units related by a C3 axis passing through the exceptional μ‐1,1,1,3,3,3‐azido bridging ligand. Each trinuclear CuII unit is embedded in the [γ‐SiW8O31]10− ligand, an unprecedented tetravacant polyoxometalate, showing that partial decomposition of the [γ‐SiW10O36]8− precursor occurs with time in such experimental conditions. Magnetically, complex 1 behaves as two isolated {Cu2(μ1,1‐N3)2} pairs in which the metal centers are strongly ferromagnetically coupled (J=+224 cm−1, g=2.20), the coupling through the WO bridges being negligible. The magnetic behavior of complex 2 has also been studied. Relatively weak ferromagnetic couplings (J1=+1.0 cm−1, J2= +20.0 cm−1, g=2.17) have been found inside the {Cu3} units, while the intertrimeric magnetic interactions occurring through the hexadentate azido ligand have been found to be antiferromagnetic (J3=−5.4 cm−1) and ferromagnetic (J4=+1.3 cm−1) with respect to the end‐to‐end and end‐on azido‐bridged CuII pairs, respectively.
Why Does Pivalaldehyde (Trimethylacetaldehyde) Unexpectedly Seem More Basic Than 1‐Adamantanecarbaldehyde in the Gas Phase? FT‐ICR and High‐Level Ab Initio Studies
Authors: Quintanilla Esther , Dávalos Juan Z. , Abboud José‐Luis M. , Alcamí Manuel , Cabildo M. Pilar , Claramunt Rosa M. , Elguero José , Mó Otilia , Yáñez Manuel
Published: January 2005

Fourier transform ion cyclotron resonance spectroscopy (FT ICR) techniques, including collision‐induced dissociation (CID) methodology, were applied to the study of the gas‐phase protonation of pivalaldehyde (1) and 1‐adamantanecarbaldehyde (2). A new synthetic method for 2 was developed. The experiments, together with a thorough computational study involving ab initio and density functional theory (DFT) calculations of high level, conclusively show that upon monoprotonation in the gas phase, compound 1 yields monoprotonated methyl isopropyl ketone 3. The mechanism of this gas‐phase acid‐catalyzed isomerization is different from that reported by Olah and Suryah Prakash for the reaction in solution. In the latter case, isomerization takes place through the diprotonation of 1.
Primary and Secondary Phosphane Complexes of Metalloporphyrins: Isolation, Spectroscopy, and X‐ray Crystal Structures of Ruthenium and Osmium Porphyrins Binding Phenyl‐ or Diphenylphosphane
Authors: Xie Jin , Huang Jie‐Sheng , Zhu Nianyong , Zhou Zhong‐Yuan , Che Chi‐Ming
Published: January 2005

[RuII(por)(PHnPh3−n)2], [OsII(por)(CO)(PHnPh3−n)] (n=1, 2), and [OsII(F20‐tpp){P(OH)Ph2}(PHPh2)] (F20‐tpp=5,10,15,20‐tetrakis(pentafluorophenyl)porphyrinato dianion) were prepared from the reaction of [MII(por)(CO)] (M=Ru, Os) or [OsVI(por)O2] with the respective primary/secondary phosphane and characterized by 1H NMR, 31P NMR, UV/Vis, and IR spectroscopy, mass spectrometry, and elemental analysis. The reaction of [OsVI(por)O2] with PHPh2 also gave minor amounts of [OsII(por){P(OH)Ph2}2]. [RuII(F20‐tpp)(PH2Ph)2] exhibits a remarkable stability toward air and shows a reversible metal‐centered oxidation couple at E1/2=0.39 V versus [Cp2Fe]+/0 in the cyclic voltammogram. The structures of [RuII(F20‐tpp)(PH2Ph)2]⋅2CH2Cl2, [RuII(4‐Cl‐tpp)(PHPh2)2]⋅2 CH2Cl2 (4‐Cl‐tpp=5,10,15,20‐tetrakis(p‐chlorophenyl)porphyrinato dianion), [RuII(F20‐tpp)(PHPh2)2], and [OsII(F20‐tpp){P(OH)Ph2}2] were determined by X‐ray crystallography and feature RuP distances of 2.3397(11)–2.3609(9) Å and an OsP distance of 2.369(2) Å.
Ellipticity: A Convenient Tool To Characterize Electrocyclic Reactions
Authors: López Carlos Silva , Faza Olalla Nieto , Cossío Fernando P. , York Darrin M. , de Lera Angel R.
Published: January 2005

The ellipticity of the electron density is proposed as a convenient tool to characterize electrocyclic reactions. The study of the electron density offers several advantages since it is an experimental observable. This simple topological index has proven powerful and robust for the characterization of a wide variety of electrocyclic and pseudoelectrocyclic processes. This property is sensitive to changes in the anisotropy of the electron density in the bond‐forming region and provides an insightful description of the events occurring along the reaction coordinate.
Investing in children: learning how to promote the rights of all children
Authors: Cairns Liam
Published: January 2005

Investing in Children is a County Durham initiative, which seeks to create opportunities for children and young people to become genuine participants in decision‐making processes. This paper provides an inside account of how the initiative was developed. It describes how a model of practice has evolved through which young people have been able to achieve a measure of genuine participation, leading to real change in policy. The paper explores some of the issues which have frustrated the translation of the rhetoric of the United Nations Convention on the Rights of the Child into a reality recognised by young people in the United Kingdom. It is proposed that an approach based upon the universal rights of all children, pursuing an agenda identified by children and young people themselves, has more potential for political change than separate debates about the plight of particular groups of young people. The paper also suggests that participation (or more often consultation) is not an end in itself, but a means by which young people can achieve political change. Copyright © 2001 John Wiley & Sons, Ltd.
Assessment in a specialist referred family centre: outcomes for children
Authors: Pithouse Andrew , Hollard Sally , Davey Dolores
Published: January 2005

Relatively little is known about the outcomes of assessment as an information gathering mechanism as well as a therapeutic encounter in which service users explore and share their problems. Assessment in child welfare is now a highly topical issue given the new assessment framework recently introduced to England and which is currently a matter of consultation in Wales. In contributing to a long running debate over ‘what works’ in child protection assessment and intervention, a United Kingdom national voluntary child care agency commissioned the authors to undertake a three year outcomes study of a child and family assessment service provided by their specialist referred family centre in South Wales. The paper sets out selected findings that reveal an assessment regimen which encouraged partnership, enjoyed a comparatively high level of engagement particularly from male parents/carers, and was perceived by adult users as positive. It promoted clear decision making about the placement of children. Also, children involved in these assessments appeared to be exposed to low risk of re‐abuse compared to other relevant studies. Copyright © 2001 John Wiley & Sons, Ltd.
Gastrostomy and children: a review of the literature in learning disabilities
Authors: Herrington Peter , Assey Joanna , Rouse Lindsey , Baker Roger
Published: January 2005

Children with developmental delays often suffer feeding difficulties. It has become common for those with a severe likelihood of malnutrition to be considered for alternative methods of nutritional intake, often a gastrostomy. As part of a pilot study investigating the effects of gastrostomy on the child and their family, we conducted a literature review in order to establish the current areas of research, progress and concern. This paper describes the method and findings of the literature review and concludes with a discussion of the topics raised. The main conclusion is that although the need for gastrostomy in this group of children has been shown to be effective in maintaining adequate weight gain and nutritional intake, the support given to the family prior to, and after the operation is inadequate. Greater emphasis needs to be placed on detailed family assessment as part of the early intervention package. Copyright © 2001 John Wiley & Sons, Ltd.
Lessons from history: pasts, presents and futures of punishment in children's talk
Authors: Sparks Richard , Girling Evi , Smith Marion V.
Published: January 2005

This paper draws on a study of the ways in which the moral and practical dilemmas of punishment are debated and deliberated upon in discussions among nine year old children (with adult facilitators). Theoretically, we are concerned with the points of connection between the social study of childhood and the analysis of punishment as an arena of discourse and practice; and methodologically we address this topic from the perspective of conversation. Here we focus on one aspect of the children's talk, namely the mobilisation of themes and images that seem to have their origin in the more or less remote past. We argue that a contextual and nuanced exploration of the historicity of such ‘punishment talk’ can help in disclosing how punishment ‘works’ as a theme in politics and culture—history offers a resource of precedents and examples that children find good to think with. We suggest a particular association between this historical imagination (and the often physically forceful measures that it invokes) and times of crisis or emergency. This is apparent, for example, when discussion turns to the persistence of the death penalty in the United States. We conclude with some brief remarks on the significance of involving children in such deliberations for the development of alternative (or ‘replacement’) penal politics. Copyright © 2002 John Wiley & Sons, Ltd.
An open‐label pilot study of pentostatin, mitoxantrone, and rituximab in patients with previously untreated, Stage III or IV, low‐grade non‐Hodgkin lymphoma
Authors: Di Bella Nicholas , Reynolds Craig , Faragher David , Muscato Joseph , Boehm Kristi A. , Asmar Lina
Published: January 2005

BACKGROUND

In a previous study, the authors demonstrated that the combination of pentostatin (P) and rituximab (R) was well tolerated and was active in patients with low‐grade non‐Hodgkin lymphoma (NHL). In the current study, mitoxantrone (M) was added to P + R to evaluate the toxicity and efficacy of this three‐drug combination (PMR).

METHODS

Twenty‐four previously untreated patients with histologically proven, Stage III or IV, low‐grade NHL were registered between April and September, 2002. Patients received P (4 mg/m2), M (10 mg/m2), and R (375 mg/m2) every 28 days (M on Day 1; P and R on Days 1 and 8; in Cycle 1, R was given on Day 8 only). Eighty‐three percent of patients had Stage IV disease, the median patient age was 62 years (range, 4–81 years), and the performance status was 0–2.

RESULTS

Responses included 9 patients who achieved complete remission (CR) (38%), 3 patients with unconfirmed CR (CRu) (12%), 8 patients who achieved partial remission (33%), and 4 patients who achieved stable disease (17%); the overall response rate (CR + CRu + PR) was 83%. PMR appeared to result in comparable activity in all histologies. The median response duration was 10.0 months (range, 3.5–15.1 months). Patients received a median of 5 cycles (range, 1–10 cycles). Eighteen patients (75%) required dose reduction or delay due to toxicity, mainly neutropenia (the administration of growth factors was not permitted). Three patients died (two patients died of disease progression, and one patient died from unrelated cardiopulmonary arrest). Grade ≥ 3 drug‐related toxicities included neutropenia (67%), leukopenia and febrile neutropenia (17% each), and sepsis (8%), and 38% of neutropenic episodes occurred in Cycles 1 and 2.

CONCLUSIONS

In this study, PMR was active and well‐tolerated in patients with low‐grade NHL, and the combination is deserving of further study. Cancer 2005. © 2005 American Cancer Society.
Noninvasive assessment of tumor vascularity by contrast‐enhanced ultrasonography and the prognosis of patients with nonresectable pancreatic carcinoma
Authors: Masaki Takahiro , Ohkawa Shinichi , Amano Ayumi , Ueno Makoto , Miyakawa Kaoru , Tarao Kazuo
Published: January 2005

BACKGROUND

Studies have shown that angiogenesis is one of the factors that influences the prognosis of patients with solid tumors, including pancreatic carcinomas. However, none have assessed noninvasively the relation between angiogenesis and prognosis in patients with pancreatic carcinoma. Contrast‐enhanced ultrasonography (US) not only is a convenient, harmless, and noninvasive imaging modality, but it also provides detailed information on tumor vascularity. The objectives of this study were to assess the vascularity of pancreatic carcinoma noninvasively by contrast‐enhanced US and to clarify the prognostic value of tumor vascularity in patients with nonresectable pancreatic carcinoma.

METHODS

Thirty‐five consecutive patients with pathologically confirmed, nonresectable pancreatic carcinoma were examined with contrast‐enhanced US before systemic chemotherapy. The correlations among tumor vascularity, clinicopathologic factors, and clinical outcomes then were analyzed statistically to investigate prognostic indicators.

RESULTS

The median time to progression (TTP) was longer in patients who had avascular tumors compared with patients who had vascular tumors (110 days vs. 28 days, respectively; P = 0.0072; log‐rank test). The median survival also was longer in patients who had avascular tumors (267 days vs. 115 days, respectively; P = 0.0034; log‐rank test). A multivariate analysis using a Cox proportional hazards model revealed that tumor vascularity was a significant, independent factor that influenced TTP (P < 0.001) and survival (P = 0.022) along with primary tumor size and serum lactate dehydrogenase (LDH) level, which are well known as prognostic factors in patients with pancreatic carcinoma.

CONCLUSIONS

The current results indicated that contrast‐enhanced US may be useful in assessing the prognosis of patients with nonresectable pancreatic carcinoma who receive systemic chemotherapy. Cancer 2005. © 2005 American Cancer Society.
Long‐term outcomes for patients with solitary hepatocellular carcinoma treated by laparoscopic microwave coagulation
Authors: Kawamoto Chiaki , Ido Kenichi , Isoda Norio , Hozumi Masanori , Nagamine Nobuhiko , Ono Kazunori , Sato Yoshiaki , Kobayashi Yuko , Nagae Genta , Sugano Kentaro
Published: January 2005

BACKGROUND

Although many reports on the treatment of hepatocellular carcinoma (HCC) by microwave coagulation have been published recently, none have incorporated data for the long‐term therapeutic efficacy of laparoscopic microwave coagulation (LMC). In the current study, the efficacy of LMC was assessed.

METHODS

The authors performed LMC under local anesthesia in 69 previously untreated patients with solitary HCCs ≤ 4.0 cm in greatest dimension. The maximum diameter for the tumors averaged 22.6 ± 7.4 mm. Long‐time survival rate was evaluated according to the size and histologic grade of the tumor.

RESULTS

The 5‐year overall cumulative survival rate for the 69 patients was 63.9%. The 5‐year overall survival rate for patients with well differentiated HCC was 78.9%, whereas patients with moderately or poorly differentiated HCC had a 5‐year overall survival rate of 38.9%. The 5‐year cumulative survival rate for patients with HCCs ≤ 2.0 cm in diameter was 76.0%, and 56.3% for patients with HCCs > 2.0 cm. Twelve patients (17.4%) showed local tumor recurrence during the follow‐up period. Local tumor recurrence was observed in 6 of 21 patients with moderately or poorly differentiated HCCs (28.6%) and in 6 of 40 patients with well differentiated HCCs (15.0%). The 3‐year cancer‐free survival rate for patients with well differentiated HCC was 44.4%, whereas it was 12.2% for patients with moderately or poorly differentiated HCC.

CONCLUSIONS

A major factor that influenced outcome in LMC was tumor cell differentiation. LMC procedures were best suited for treatment of well differentiated HCC. Cancer 2005. © 2005 American Cancer Society.
Target‐determined expression of α3 isoform of the Na+,K+‐ATPase in the somatic nervous system of rat
Authors: Romanovsky Dmitry , Light Kim E. , Walker James , Dobretsov Maxim
Published: January 2005

Factors that determine the differential expression of isoforms of Na+,K+‐ATPase in the nervous system of vertebrates are not understood. To address this question we studied the expression of α3 Na+,K+‐ATPase in the L5 dorsal root ganglia (DRG) of developing rat, the normal adult rat, and the adult rat after peripheral axotomy. During development, the first α3 Na+,K+‐ATPase‐positive DRG neurons appear by embryonic day 21. At birth, the L5 DRG have a full complement (14 ± 2%) of these neurons. By 15 days after sciatic nerve transection in adult rat, the number of α3 Na+,K+‐ATPase‐positive DRG neurons and small myelinated L5 ventral root axons decreases to about 35% of control counts. These results combined with data from the literature suggest that the expression of α3 Na+,K+‐ATPase by rat somatic neurons is determined by target‐muscle spindle‐derived factors. J. Comp. Neurol. 483:114–123, 2005. © 2005 Wiley‐Liss, Inc.
Calcium‐binding proteins define interneurons in HVC of the zebra finch (Taeniopygia guttata)
Authors: Wild J. Martin , Williams Matthew N. , Howie Graham J. , Mooney Richard
Published: January 2005

Nucleus HVC of the avian song system is essential to song patterning and is a prime site for auditory–vocal integration important to vocal learning. These processes require precise, high‐frequency action potential activity, which, in other systems, is often correlated with the expression of calcium‐binding proteins. To characterize any such functional specializations in HVC, we retrogradely labeled projection neurons innervating HVC's known targets, namely, area X or nucleus robustus arcopallialis (RA), then stained HVC sections with antibodies to the calcium‐binding proteins parvalbumin, calbindin, and calretinin. Under epifluorescent illumination, neither projection neuron type exhibited detectable levels of calcium‐binding protein immunoreactivity, whereas a third cell type, made up of nonprojection neurons (interneurons), was immunopositive for one, two, or all three of the calcium‐binding proteins. In fact, most of these interneurons were either doubly or triply labeled. To explore the link between the electrical and calcium‐binding protein properties of individual HVC neurons, we used intracellular methods in brain slices to record from identified HVC cell types based on their intrinsic electrical properties. Intracellular neurobiotin combined with immunostaining revealed that fast‐spiking interneurons, but not the slower‐spiking projection neurons, were positive for one or more calcium‐binding proteins. Confocal microscopy confirmed these results and also revealed that RA‐projecting cells might contain very low levels of parvalbumin. These results indicate that HVC interneurons are specialized in their calcium‐binding proteins and suggest how it might be possible to resolve the details of HVC microcircuits underlying song selectivity and auditory–vocal learning. J. Comp. Neurol. 483:76–90, 2005. © 2005 Wiley‐Liss, Inc.
Immunocytochemical identification of cell types in the mormyrid electrosensory lobe
Authors: Bell Curtis C. , Meek Johannes , Yang Jianji Y.
Published: January 2005

The electrosensory lobes (ELLs) of mormyrid and gymnotid fish are useful sites for studying plasticity and descending control of sensory processing. This study used immunocytochemistry to examine the functional circuitry of the mormyrid ELL. We used antibodies against the following proteins and amino acids: the neurotransmitters glutamate and γ‐aminobutyric acid (GABA); the GABA‐synthesizing enzyme glutamic acid decarboxylase (GAD); GABA transporter 1; the anchoring protein for GABA and glycine receptors, gephyrin; the calcium binding proteins calbindin and calretinin; the NR1 subunit of the N‐methyl‐D‐aspartate glutamate receptor; the metabotropic glutamate receptors mGluR1α, mGluR2/3, and mGluR5; and the intracellular signaling molecules calcineurin, calcium calmodulin kinase IIα (CAMKIIα) and the receptor for inositol triphosphate (IP3R1α). Selective staining allowed for identification of new cell types including a deep granular layer cell that relays sensory information from primary afferent fibers to higher order cells of ELLS. Selective staining also allowed for estimates of relative numbers of different cell types. Dendritic staining of Purkinje‐like medium ganglion cells with antibodies against metabotropic glutamate receptors and calcineurin suggests hypotheses concerning mechanisms of the previously demonstrated synaptic plasticity in these cells. Finally, several cell types including the above‐mentioned granular cells, thick‐smooth dendrite cells, and large multipolar cells of the intermediate layer were present in the two zones of ELL that receive input from mormyromast electroreceptors but were absent in the zone of ELL that receives input from ampullary electroreceptors, indicating markedly different processing for these two types of input. J. Comp. Neurol. 483:124–142, 2005. © 2005 Wiley‐Liss, Inc.
Development of projection‐specific interneurons and projection neurons in the embryonic mouse and rat spinal cord
Authors: Nissen Ulla Vig , Mochida Hiraku , Glover Joel C.
Published: January 2005

Interneurons and projection neurons in the lumbar spinal cord of mouse and rat embryos were labeled retrogradely with fluorescent dextran amines from a distance of one segment from the segment of origin [lumbar segment (L) 2]. Six classes with specific axonal projections (ipsilateral ascending, descending, and bifurcating, and commissural ascending, descending, and bifurcating) were identified by differential labeling in both species and followed from embryonic day (E)12 to birth in the mouse. Neurons with shorter projections (intrasegmental interneurons) were not studied. We show that the four nonbifurcating neuron classes occupy characteristic, partially overlapping domains in the transverse plane, indicating a systematic pattern of migration and settlement related to axon trajectories. The number of neurons in each of the nonbifurcating classes increased steadily during development. Bifurcating neurons represented a minor fraction of the total throughout development and had relatively scattered positions within the ipsilateral and commissural neuron domains. Combination of retrograde tracing and immunohistochemistry for the inhibitory neurotransmitter γ‐aminobutyric acid (GABA) showed that none of the spinal neurons in the six projection‐specific classes was GABA positive, suggesting that all GABA‐positive spinal neurons, including previously described GABA‐positive commissural neurons, are unlikely to have projections exceeding one or two segments in either direction. J. Comp. Neurol. 483:30–47, 2005. © 2005 Wiley‐Liss, Inc.
A new 3‐node triangular flat shell element
Authors: Kim J. G. , Lee J. K. , Park Y. K.
Published: January 2005

The purpose of this work is to propose a new 3‐node triangular flat shell element with 18 degrees of freedom. The element is constructed by superimposing the local membrane formulation due to Bergan and Felippa with the well‐known DKT bending formulation due to Batoz. The numerical performance of the present element has been compared with several reported 18 degrees‐of‐freedom triangular shell elements in a number of benchmark test problems. Copyright © 2002 John Wiley & Sons, Ltd.
Adaptive ICT procedure for non‐linear seepage flows with free surface in porous media
Authors: Sharif N. H. , Wiberg N.‐E.
Published: January 2005

This paper focuses on adaptive finite element (FE)‐methods for computation of the motion of viscous fluid interfaces fundamentally encountered in multiphase flow problems in porous media. An interface capturing technique (ICT)‐procedure is formulated with a stabilized finite element scheme in a Eulerian framework to solve the two‐dimensional (2D) and three‐dimensional (3D) Navier–Stokes equation in porous media. Global mesh refinements of the discretized domain and local mesh refinements in the vicinity of the interface are used for the spatial discretization. The ICT is embedded into the finite element scheme by adding an extra advection equation and an additional unbounded degree of freedom to the number of the unknowns. Problems of non‐linear free surface seepage flow in earth‐fill dams are simulated in order to validate the performance of the FE‐ICT. Computations for steady non‐linear seepage flows in 2D and 3D are obtained for homogenous, isotropic and isothermal porous media. Copyright © 2002 John Wiley & Sons, Ltd.
A numerical solution for the equation of the lifting surface in ground effects
Authors: Dragoş Lazăr , Carabineanu Adrian
Published: January 2005

Using the Gauss‐type quadrature formulas one discretizes the 2d integral equation of the lifting surface in ground effects. Numerical calculations of the aerodynamical coefficients are performed for the elliptical and rectangular wings. Copyright 2002 John Wiley & Sons, Ltd.
A simple device to improve the accuracy of evaluating weakly singular boundary element integrals
Authors: Johnston Peter R. , Johnston Barbara M.
Published: January 2005

The question of the accurate numerical evaluation of weakly singular integrals arising in the boundary element method has attracted considerable recent attention. A popular method is to use a non‐linear transformation with zero derivative at the singular point to adjust the position of the Gauss–Legendre quadrature points, resulting in a more accurate evaluation of the integral. This paper presents a simple algebraic device to overcome a numerical round‐off problem which has limited previous implementations of non‐linear transformations. Utilization of this device allows higher orders of transformation to be used, resulting in lower relative errors in the numerical evaluation of the weakly singular integrals. Copyright © 2002 John Wiley & Sons, Ltd.
An hp‐adaptive strategy in a Petrov–Galerkin method for convection–diffusion problems
Authors: Almeida R. C. , Silva R. S.
Published: January 2005

In this work, a stable Petrov–Galerkin formulation is combined with an hp‐adaptive refinement strategy. The stability engendered by this formulation allows the use of high interpolation element order in regions with steep gradients. The new hp‐adaptive strategy, originally proposed for elliptic problems, simultaneously computes the new mesh parameters (element length and element interpolation order) and works fine for hyperbolic problems, yielding promising computational savings. Copyright © 2002 John Wiley & Sons, Ltd.
Hexing the Tet
Authors: Carey Graham F.
Published: January 2005

Motivated by the need for fast robust generation of unstructured grids comprised entirely of hexahedral cells, we approach the issue via an intermediate tetrahedral discretization. This is then followed by subdivision of the tetrahedra into hexahedra and in this note we focus on the geometric construction, properties and limitations of a ‘best subdivision’ to ‘Hex the Tet’. Related issues include the appropriate choice of edge, face and interior points, convexity of the resulting face quadrilaterals and associated hexahedra for all tetrahedra shapes and validity and shape quality of the final hexahedra. Copyright © 2002 John Wiley & Sons, Ltd.
Time‐dependent fundamental solution generated by a not impulsive source in the boundary element method analysis of the 2D scalar wave equation
Authors: Carrer J. A. M. , Mansur W. J.
Published: January 2005

This work describes a time‐domain 2‐D BEM formulation, which employs the fundamental solution corresponding to a time constant concentrated source. All steps concerning the development of the fundamental solution are presented in details. The numerical solution procedure employs linear boundary elements and linear triangular cells, respectively, for the boundary and domain discretizations. The potential and its normal derivative are assumed to have linear variation in time and space, and, as usual in BEM time‐dependent formulations, the time integration is carried out analytically. Another aspect to be mentioned is related to the time‐stepping procedure: here, the so‐called linear θ‐method is adopted and the answer at the time tn+1 is computed from the response at the time tn+θ. In order to assess the accuracy of the formulation, two numerical examples are analysed. Copyright © 2002 John Wiley & Sons, Ltd.
The solution of Laplacian problems over L‐shaped domains with a singular function boundary integral method
Authors: Elliotis Miltiades , Georgiou Georgios , Xenophontos Christos
Published: January 2005

The singular function boundary integral method is applied for the solution of a Laplace equation problem over an L‐shaped domain. The solution is approximated by the leading terms of the local asymptotic solution expansion, while the Dirichlet boundary conditions are weakly enforced by means of Lagrange multipliers. Estimates of great accuracy are obtained for the leading singular coefficients, as well as for the Lagrange multipliers. Comparisons are made with recent numerical results in the literature. Copyright © 2002 John Wiley & Sons, Ltd.
A stabilized pseudo‐shell approach for surface parametrization in CFD design problems
Authors: Soto O. , Löhner R. , Yang C.
Published: January 2005

A surface representation for computational fluid dynamics (CFD) shape design problems is presented. The surface representation is based on the solution of a simplified pseudo‐shell problem on the surface to be optimized. A stabilized finite element formulation is used to perform this step. The methodology has the advantage of being completely independent of the CAD representation. Moreover, the user does not have to predefine any set of shape functions to parameterize the surface. The scheme uses a reasonable discretization of the surface to automatically build the shape deformation modes, by using the pseudo‐shell approach and the design parameter positions. Almost every point of the surface grid can be chosen as design parameter, which leads to a very rich design space. Most of the design variables are chosen in an automatic way, which makes the scheme easy to use. Furthermore, the surface grid is not distorted through the design cycles which avoids remeshing procedures. An example is presented to demonstrate the proposed methodology. Copyright © 2002 John Wiley & Sons, Ltd.
Numerical simulation of two‐dimensional transient water driven non‐Newtonian fluid flow in porous media
Authors: Zhu Zuojin , Wu Qingsong , Gao Chunfu , Du Xiuyi
Published: January 2005

Numerical simulation of two‐dimensional transient water driven non‐Newtonian fluid flow in porous media has been performed. The hyperbolic non‐Newtonian fluid model was used to describe the characteristics of non‐Newtonian fluid flow. Governing equations were first approximated by implicit finite difference, and then solved by a stabilized bi‐conjugate gradient (Bi‐CGSTAB) approach. A comparison of the numerical results for the case of water driven Newtonian fluid was made to validate the numerical method. For water driven Newtonian fluid flow, it was found that the numerical results are satisfactorily consistent with those obtained by commercial software VIP which is the abbreviation of vector implicit procedure for numerical simulation of Newtonian fluid flow in porous media. The maximum deviation for average pressure is less than 1.5 per cent; the distribution of water saturation is almost the same as that obtained by VIP. For water driven non‐Newtonian fluid flow in porous media, it was found that the factor of pressure gradient of the non‐Newtonian fluid has significant effects on the process of oil recovery. The correction of numerical simulation based on the global mass balance plays an important role in oil reservoir simulation. Copyright © 2002 John Wiley & Sons, Ltd.
New special wave boundary elements for short wave problems
Authors: Perrey‐Debain Emmanuel , Trevelyan Jon , Bettess Peter
Published: January 2005

The theory of special boundary elements which incorporate wave shapes into the element shape functions is described. The new boundary elements are applied to the classical problem of plane waves scattered by a circular cylinder. The new boundary elements demonstrate reduced errors, for a given number of degrees of freedom, of three to five orders of magnitude. No difficulties were encountered in the implementation of the new elements. It is concluded that this is a powerful new method for scattering of short waves. Copyright © 2002 John Wiley & Sons, Ltd.
Solving non‐linear problems by complex time step methods
Authors: Fung T. C. , Chow S. K.
Published: January 2005

Recently, a new type of time step integration algorithms using complex time steps has been proposed. For linear problems, the algorithms are higher order accurate, unconditionally stable and have directly controllable numerical dissipation. Solutions with high accuracy can be generated using large time steps. In this paper, the algorithms are extended to solve non‐linear problems. The pseudo‐force approach is adopted in treating the non‐linear terms. To maintain the solutions accuracy, the pseudo‐force is reconstructed by interpolation. Special treatments are required to compute the excitation at the complex time steps. Several numerical examples are analysed. It is observed that the complex time step method can be computationally more efficient than the Newmark method when very accurate numerical solutions are required. Copyright © 2002 John Wiley & Sons, Ltd.
A Newton–Krylov solver with multiplicative Schwarz preconditioning for finite element compressible flow simulations
Authors: Banaś K.
Published: January 2005

The paper presents an implementation of the Newton–Krylov–Schwarz methodology for stabilized, adaptive finite element approximations of compressible Navier–Stokes equations. Special emphasis is laid on preconditioning of the GMRES method within Newton iterations. Several Schwarz preconditioners are compared on a benchmark problem, including a new implementation of multiplicative preconditioner for matrix‐free GMRES, that can be interpreted as accelerated block Gauss–Seidel iterations. Numerical examples show a good performance of the new algorithm, for single step problems and overall simulations. Copyright © 2002 John Wiley & Sons, Ltd.
Emotional cue exposure for alcohol abuse: development of a new treatment procedure to train moderation drinking in the context of dysphoria
Authors: Sitharthan Thiagarajan , Sitharthan Gomathi , Kavanagh David J.
Published: January 2005

Negative mood states are credited to exacerbate excessive drinking among problem drinkers. We developed an emotional cue exposure treatment procedure and applied it to three problem drinkers who have a history of drinking excessively under stressful emotional states. All three preferred a controlled drinking goal and received an average of seven sessions of treatment. Treatment comprised of providing alcohol (priming doses), followed by negative mood induction and response prevention of further drinking. Reductions were observed in the quantity and frequency of drinking, the Beck Depression Inventory, the Severity of Alcohol Dependence Questionnaire (Form C) and the Impaired Control Questionnaire scores. Increments were observed in self‐efficacy to face different difficult situations. These gains were maintained at the 6‐month follow‐up. Providing alcohol to problem drinkers in treatment, followed by negative mood induction and response prevention, is clinically feasible and may benefit clients who drink under a variety of stressful mood states. Copyright © 2001 John Wiley & Sons, Ltd.
Attachment theory in adolescence and its relevance to developmental psychopathology
Authors: Brown Lucy Scott , Wright John
Published: January 2005

The relationship between the quality of early attachment and later psychological adaptation is frequently emphasized. To date, the significance of attachment during infancy and adulthood has been a central focus in the literature, with remarkably little attention being given to adolescence. The aim of this selective review is to introduce and critically consider the key concepts of attachment theory, and to then discuss the relevance of attachment to the period of adolescence. More specifically, an emphasis will be placed upon the importance of early attachment experiences in the development of adolescent psychopathology. Theoretical explanations for this relationship are considered alongside implications for clinical practice and research. Copyright © 2001 John Wiley & Sons, Ltd.
An empirical review of cognitive therapy for late life depression: does research evidence suggest adaptations are necessary for cognitive therapy with older adults?
Authors: Laidlaw Ken
Published: January 2005

This paper describes the treatment of depression in older adults using cognitive behaviour therapy (CBT) as first developed by Beck and colleagues. Evidence for the validity and effectiveness of this form of treatment is considered by reference to published outcome research and meta‐analysis studies. Attempts to compare CBT approaches with other forms of psychotherapy have indicated minimal differences in outcome with all therapy modalities reporting beneficial effects in comparison to no treatment or placebo. It is clear that an empirical evaluation of cognitive‐behaviour therapy for late life depression is still in its early stages as evidenced by the small number of published studies. The clinical issue of whether therapeutic adaptations are necessary in order for cognitive therapy to be effective with older adults is briefly discussed with reference to the literature from outcome research. Copyright © 2001 John Wiley & Sons, Ltd.
Cognitive therapy versus moclobemide in social phobia: a controlled study
Authors: Oosterbaan Désirée B. , Balkom Anton J.L.M. van , Spinhoven Philip , Oppen Patricia van , Dyck Richard van
Published: January 2005

Eighty‐two patients with social phobia were randomly assigned to cognitive therapy or double‐blind drug treatment with moclobemide (300–600 mg per day) or placebo. After 15 weeks of active treatment, a 2‐month treatment‐free follow‐up as well as a 15‐month naturalistic follow‐up were scheduled. At post‐test, cognitive therapy was significantly superior to moclobemide, but not to placebo, on a composite social phobia measure. At 2‐month follow‐up, cognitive therapy was superior to both moclobemide and placebo. Treatment gains were maintained in cognitive therapy during 2‐month and 15‐month follow‐up, however, most patients (66%) who completed the study needed additional cognitive and/or behavioural treatment. Moclobemide proved not superior to placebo at post‐test as well as at 2‐month follow‐up. As most patients from the medication conditions were treated with cognitive and/or behavioural treatment during the naturalistic follow‐up period, at the 15‐month assessment no between‐group differential effects were found to remain. These results indicate that cognitive therapy is an effective treatment for social phobia in both the short and long term. As the results from previous studies on the efficacy of moclobemide in social phobia were inconclusive, our data tip the scales in the direction that there is no place for moclobemide in the treatment of social phobia. Copyright © 2001 John Wiley & Sons, Ltd.
Responsibility attitude, obsession and compulsion: further support in a non‐clinical sample
Authors: Mancini Francesco , D'Olimpio Francesca , D'Ercole Stefania
Published: January 2005

Responsibility is one of the most investigated constructs in obsessive‐compulsive disorder (OCD). Although there are an increasing number of studies on this topic, results seem to be questionable. Whereas several authors reported a significant link between OC behaviour and responsibility in nonclinical as well as in clinical samples, the findings of many authors failed to demonstrate the presence of such an association. In the current study, we examined the relationship between obsessive‐compulsive behaviour and responsibility. To this aim, participants filled in five inventories: the Responsibility Attitude Scale (RAS), the Responsibility Questionnaire (RQ), the Padua Inventory Revised (PI‐R), the State‐Trait Anxiety Inventory (STAI), and the Beck Depression Inventory (BDI). Results showed a relationship between obsessive‐compulsive behaviour (PI‐R scores) and responsibility, as measured by both RAS and RQ. A principal component analysis showed that RAS can be interpreted as a four‐factor scale, accounting for 63% of the variance overall. Regression analyses showed that responsibility can be considered a significant predictor of obsession and compulsion behaviour, as measured by PI‐R. Furthermore, showing a connection between specific factors of responsibility and certain kinds of obsessive‐compulsive behaviour, results seem to confirm the hypothesis that responsibility is more salient in checking than in cleaning symptoms. Copyright © 2001 John Wiley & Sons, Ltd.
Diaries in clinical psychology and psychotherapy: a selective review
Authors: Thiele Claudia , Laireiter Anton‐Rupert , Baumann Urs
Published: January 2005

The present paper gives a review of diary methods in clinical psychology and psychotherapy. After a brief discussion of the history and the development of the diary method a description of the methodology and technology of diaries in their scientific and practical uses is given. The main part of the paper presents an overview of instruments used in research and practice in clinical psychology concerning mood and affectivity, anxiety disorders, pain, psycho‐physiological states, eating disorders and alcoholism. Additionally, methodological advantages and problems of these tools are discussed. Finally strategies for the assurance and enhancement of the methodological quality of diary data are discussed. The paper comes to several conclusions: (1) although many instruments have been developed during recent years for research and practical aims, they are concerned with only a few of the many clinical phenomena; (2) although some diaries achieve favourable psychometric results, the reliability and validity of most of the instruments has not yet been explored in a satisfactory manner; (3) although most diaries would also be useful for practical reasons, many deal with research aims. Therefore, future work should focus on practical use as well as on psychometric testing. Copyright © 2002 John Wiley & Sons, Ltd.
The essential stakeholder dialogue
Authors: Downey Peter R.
Published: January 2005

Sheffield Hallam University for the last 15 years, I suspect in common with many organizations, has been on a journey. There has been a progression from a serious concern about the institution's impact upon the environment and a sincere wish to minimize that impact to today's position with the recognition that environmental concern alone is not enough. Now it is seen as only one facet of the overall role the university plays in society and, in particular, the immediate regional community. Indeed, the very jargon has changed. There has been a movement from talking about the environment and being ‘green’ to recognition of the full definition of what is meant and required by ‘sustainability’. Copyright © 2002 John Wiley & Sons, Ltd and ERP Environment
‘Green alliances’ of business and NGOs. New styles of self‐regulation or ‘dead‐end roads’?
Authors: Arts Bas
Published: January 2005

In recent years, so‐called green alliances between NGOs and business have become popular phenomena, both in practice as well as in academic literature. This is striking, as it concerns collaborative partnerships of agencies whose relationships were quite antagonistic in the past. The question then is how stable and effective these alliances can be, amongst others, in contributing to—or even substituting—environmental policy‐making and regulation. To answer this question, the history and (potential) effectiveness of green alliances are analysed from a political modernization and policy arrangement perspective. With that, this paper has a strong theoretical focus. The intention is not to analyse empirical cases thoroughly, but to theorize about the history, strengths and weaknesses of green alliances. Copyright © 2002 John Wiley & Sons, Ltd and ERP Environment