bluuebunny/crossref_metadata_2025 huggingface dataset:
Hydrogen‐Bonding Motifs in Fullerene Chemistry
Authors: Sánchez Luis , Martín Nazario , Guldi Dirk M.
Published: July 2005

The combination of fullerenes and hydrogen‐bonding motifs is a new interdisciplinary field in which weak intermolecular forces allow modulation of one‐, two‐, and three‐dimensional fullerene‐based architectures and control of their function. This Minireview aims to extend the scope of fullerene chemistry to a truly supramolecular level from which unprecedented architectures may evolve. It is shown that electronic communication in C60‐based hydrogen‐bonded donor–acceptor ensembles is at least as strong as that found in covalently connected systems and that hydrogen‐bonding fullerene chemistry is a versatile concept for the construction of functional ensembles.
Company learning about corporate social responsibility
Authors: Cramer Jacqueline
Published: July 2005

This article analyses the learning experiences gained by 19 Dutch companies when implementing the concept of corporate social responsibility in their own business practices. It is concluded that learning processes took place at individual level and, in certain cases, at group level. Learning at the level of the organization as a whole was still one bridge too far for practically all companies. Moreover, the analysis showed that transferring first‐order learning experiences turned out to be relatively easy. Getting across the fundamentals behind corporate social responsibility that could lead to second‐order learning was much harder. Much depended on the extent to which the concept of corporate social responsibility had become an integral part of the business culture. Copyright © 2005 John Wiley & Sons, Ltd and ERP Environment.
Conditions for the success of negotiated agreements: partnerships for environmental improvement in the Netherlands
Authors: Bressers Hans , de Bruijn Theo
Published: July 2005

Since the late 1980s, Dutch environmental policy has built on close collaboration with industry, meaning: between industry on one side and governments on the other side. Through negotiations between sectors of industry, and the Ministry of the Environment and regional governments, agreements have been sought concerning the contribution of specific sectors to often ambitious environmental policy goals. After concluding agreements representatives of the same organizations frequently form committees to guide and maintain the implementation. Since 1989 more than 70 agreements have been reached. During 2002/2003 we were commissioned by the Dutch Ministry of the Environment to carry out the official evaluation of the negotiated agreements. Business leaders all over the world regard the Dutch approach as a promising example of how public policy can accommodate corporate social responsibility endeavours into business itself. In the Netherlands business support for this policy strategy is still extremely strong, but what are the prerequisites for properly functioning negotiated agreements? This article reports our empirical research on the subject. Copyright © 2005 John Wiley & Sons, Ltd and ERP Environment.
Limited partnership: the lack of sustainable development in relation to participation in Hungarian public–private partnerships
Authors: Regéczi David
Published: July 2005

Public–private partnerships represent a new form of network governance, potentially offering flexibility, economic efficiencies and non‐governmental participation in policy development. Such partnerships can be viewed in terms of sustainable development, achieving two of its three tenets – economic and social growth. Combining growth and participation has particular appeal in transition economies such as Hungary's, where both need stimulation. However, policy‐making at the national level in Hungary inhibits participation. One key element of partnerships is trust. In transition economies such as Hungary, public‐ and private‐sector actors have not had the time to develop the relationships necessary to create partnerships based on joint decision‐making. Copyright © 2005 John Wiley & Sons, Ltd and ERP Environment.
CSOs and business partnerships: strategies for interaction
Authors: Ählström Jenny , Sjöström Emma
Published: July 2005

Cross‐sectoral partnerships have increasingly been promoted as a solution to environmental and social problems. This presupposes participation of civil society organizations (CSOs). The article probes whether the partnership idea is prevailing among CSOs. The purpose of the study is to explore what underlies CSOs' approaches to interaction with business.

The study finds that, based on their background and tactics for business interaction, CSOs can be divided into Preservers, Protesters, Modifiers and Scrutinizers. Among these, solely the Preservers have a strategy of engaging in partnerships with business. The Protesters, Modifiers and Scrutinizers, on the other hand, take on a strategy of independence. This finding indicates that corporations that seek to successfully partner with CSOs should be wary that such collaboration is not in line with the strategy of all CSOs, and that for the same reasons the prevailing partnership promotion might be problematic. Copyright © 2005 John Wiley & Sons, Ltd and ERP Environment.
Corporate awakening – why (some) corporations embrace public–private partnerships
Authors: LaFrance Julie , Lehmann Martin
Published: July 2005

Predominantly since the 1992 Rio Summit, corporations have been increasingly pursuing partnerships with public institutions including governments, international organizations and NGOs that aim to contribute to sustainable development activities. Partnerships have become more common as corporations react to mounting pressure from corporate stakeholders, civil society and government on the responsible nature of their business practices.

The corporate awakening towards a broader role of business in society and the trend of corporations embracing partnerships has led many to question the driving factors that motivate corporations to pursue partnerships. In this paper, the authors examine the underlying drivers of corporate organizational behaviour from the theoretical perspectives of both legitimacy and stakeholder needs, and discuss the challenges of gaining insight into why corporations embrace public–private partnerships. These theoretical perspectives are used to gain a deeper understanding of the corporate drivers that motivated TOTAL S.A. to approach UNESCO for cooperation on community development programmes in Myanmar. Copyright © 2005 John Wiley & Sons, Ltd and ERP Environment.
Interaction of the Catalytic Domain of Inositol 1,4,5‐Trisphosphate 3‐Kinase A with Inositol Phosphate Analogues
Authors: Poinas Alexandra , Backers Katrien , Riley Andrew M. , Mills Stephen J. , Moreau Colette , Potter Barry V. L. , Erneux Christophe
Published: July 2005

The levels of inositol 1,4,5‐trisphosphate [Ins(1,4,5)P3] in the cytoplasm are tightly regulated by two enzymes, Ins(1,4,5)P3 3‐kinase and type I Ins(1,4,5)P3 5‐phosphatase. The catalytic domain of Ins(1,4,5)P3 3‐kinase (isoenzymes A, B and C) is restricted to approximately 275 amino acids at the C‐terminal end. We were interested in understanding the catalytic mechanism of this key family of enzymes in order to exploit this in inhibitor design. We expressed the catalytic domain of rat Ins(1,4,5)P3 3‐kinase A in Escherichia coli as a His‐ and S‐tagged fusion protein. The purified enzyme was used in an Ins(1,4,5)P3 kinase assay to phosphorylate a series of inositol phosphate analogues with three or four phosphate groups. A synthetic route to D‐2‐deoxy‐Ins(1,4,5)P3 was devised. D‐2‐Deoxy‐Ins(1,4,5)P3 and D‐3‐deoxy‐Ins(1,4,6)P3 were potent inhibitors of the enzyme, with IC50 values in the micromolar range. Amongst all analogues tested, only D‐2‐deoxy‐Ins(1,4,5)P3 appears to be a good substrate of the Ins(1,4,5)P3 3‐kinase. Therefore, the axial 2‐hydroxy group of Ins(1,4,5)P3 is not involved in recognition of the substrate nor does it participate in the phosphorylation mechanism of Ins(1,4,5)P3. In contrast, the equatorial 3‐hydroxy function must be present in that configuration for phosphorylation to occur. Our data indicate the importance of the 3‐hydroxy function in the mechanism of inositol trisphosphate phosphorylation rather than in substrate binding.
Treatment of nasopharyngeal carcinoma in children and adolescents
Authors: Mertens Rolf , Granzen Bernd , Lassay Lisa , Bucsky Peter , Hundgen Manfred , Stetter Gunter , Heimann Gerhard , Weiss Claudia , Hess Clemens F. , Gademann Gunther
Published: July 2005

BACKGROUND

Preliminary results of combined neoadjuvant chemotherapy, radiotherapy, and postradiation interferon beta (IFN‐β) in children and adolescents with nasopharyngeal carcinoma, especially in high‐risk patients, have been promising.

METHODS

From 1992 to 2003, 59 patients (58 high‐risk patients and 1 low‐risk patient, median age 13 yrs; range, 8–25 yrs) were treated in the GPOH‐NPC‐91 study. The Stage II patient received irradiation as initial therapy. Fifty‐eight patients received preradiation chemotherapy with methotrexate, cisplatin, and 5‐fluorouracil. The cumulative radiation dose to primary sites was 59.4 Gy, a total dose of 45 Gy was delivered to the neck area. After irradiation, all patients were treated with 105 U recombinant IFN‐β/kg body weight 3 times a week for 6 months.

RESULTS

After combination therapy, complete response was accomplished in 58 patients. In one patient, there was tumor progression during chemotherapy. In 3 patients, distant metastases were observed 14, 15, and 18 months after diagnosis, respectively. One patient had a local relapse 12 months after diagnosis. Fifty‐four patients are still in first remission with a median follow‐up of 48 months (range, 10–110 mos). Chemotherapy‐related toxicity was mucositis Grade II, III, or IV in all patients and acute cardiotoxicity in 2 (3.5%) of the patients. Nephrotoxicity Grade I–II occurred in 8.8% of patients.

CONCLUSIONS

The combination of initial chemotherapy, radiotherapy, and IFN‐β results in an excellent outcome. These results strongly support the development of a future treatment strategy along this line. Cancer 2005. © 2005 American Cancer Society.
Predicting intentions to return to the Web site: Extending the dual mediation hypothesis
Authors: Karson Eric J. , Fisher Robert J.
Published: July 2005

MacKenzie, Lutz, and Belch (1986) test four advertising attitude models and find that the Dual Mediation Hypothesis is the best. This research proposes an extended model within an online context, using intentions to return (Ir) to a Web site versus purchase intentions, with a direct path between attitudes toward the Web site (Asite) and Ir. This path is hypothesized as Web sites contain informative or entertaining content that attracts subsequent visits, and Ir depends on other non-brand-related factors such as security, ease of use, transactional capabilities, etc. Data from visitors to three actual Web sites––digital cameras, watches, and a charity––demonstrate significant relationships between Asite and Ir. In support of this perspective, when Asite was decomposed into its claim and non-claim components, the non-claim component had a significant effect on Ir for all three sites. Implications for online researchers and advertisers are discussed.
Online Peer and Editorial Recommendations, Trust, and Choice in Virtual Markets
Authors: Smith Donnavieve , Menon Satya , Sivakumar K.
Published: July 2005

This research examines the influence of recommendations on consumer decision making during online shopping experiences. Evidence from two empirical studies suggests that many online consumers seek and accept recommendations in order to effectively manage the amount of information available during online search processes. These findings suggest that consumers use the mere availability of peer recommendations as a decision-making heuristic, irrespective of the peer recommender's personal characteristics. Findings also suggest that consumer preference for peer versus editorial recommendations depends on the specific nature of the consumer's shopping goal: utilitarian or hedonic. Finally, results from this study indicate that consumers prefer peer and editorial recommendations over other types of effort-reducing cues that might be available during online search. As such, retailers must consider a number of factors including recommender characteristics, shopping goals, and product characteristics in their bid to provide consumers with the appropriate type of recommendation for their respective decision-making task.
The role of cumulative online purchasing experience in service recovery management
Authors: Holloway Betsy Bugg , Wang Sijun , Parish Janet Turner
Published: July 2005

The research presented here extends the traditional theoretical model of service failure and service recovery to the online shopping environment by investigating the moderating role of cumulative online purchasing experience. Using a multigroup structural equation modeling approach to assess differences across two groups with low and high levels of online purchasing experience, the study provides empirical support that cumulative online purchasing experience moderates several key attitudinal and behavioral outcomes of the service failure/recovery encounter. Specifically, in the group with less online purchasing experience, the perceived fairness of the remedy offered by the seller has a greater impact on post-recovery satisfaction. Further, if dissatisfied following a service failure encounter, the group with low levels of purchasing experience is more likely to engage in negative word of mouth. Finally, post-recovery satisfaction is more predictive of repurchase intentions in the highly experienced group than the less experienced group.
The state of interactive marketing in seven countries: Interactive marketing comes of age
Authors: Barwise Patrick , Farley John U.
Published: July 2005

This paper reports an empirical study of the state of interactive marketing (IM) in five large developed markets (United States, Japan, Germany, UK, and France) and two key emerging markets (China and Brazil). Expenditure on IM is growing fast, already accounting for over 8% of total marketing spent. It is significantly higher in services versus products and B2B versus B2C markets but varies surprisingly little (as a percentage of marketing expenditure) between countries. It is growing especially fast in the United Kingdom, United States, and China, and more slowly in France and Japan. The fastest-growing IM activities are permission e-mail and online promotions/incentives. Other IM activities include Web advertising and sponsorship, marketing Web sites and extranets, and new media such as wireless and iDTV. Qualitative data suggest that the rapid growth of IM, mainly at the expense of traditional media advertising, seems likely to continue for the foreseeable future.
Integrated multichannel communication strategies: Evaluating the return on marketing objectives––the case of the 2004 Ford F-150 launch
Authors: Briggs Rex , Krishnan R. , Borin Norm
Published: July 2005

Companies have made major improvements in improving the ROI in areas such as production, logistics, and services. However, examining the productivity of marketing has long been ignored and has led many companies to view it as an expenditure that can be cut in difficult economic times. Calculating ROI for marketing expenditures such as media can help marketers defend their decisions, allocate limited resources the most profitably, and perhaps obtain larger budgets. In the study presented here, we perform a cross media analysis to compare interactive and traditional media.The Ford F-150 is used as a case example to illustrate how effectively comparing media results can improve resource allocation and maximize productivity from media expenditures.
Performance enhancement approach of the Wiener beamforming in DS/CDMA systems
Authors: Kim Kyungseok , Cho Juphil
Published: July 2005

An efficient performance enhancement scheme using the persymmetric covariance matrix structure to enhance the performance of the Wiener beamforming in DS/CDMA systems is proposed. The main idea of the proposed scheme is to reduce the interference‐plus‐noise effect from the pre‐correlation array covariance matrix using the persymmetric covariance matrix in a weight vector calculation for the Wiener beamforming. Generally, the persymmetric covariance matrix has the theoretical properties such as Toeplitz structure matrix or a positive semidefinite matrix. The persymmetric covariance matrix structure is obtained from the pre‐correlation array covariance matrix using one of three methods, which are Toeplitz matrix approximation (TMA) method, forward/backward averaging (FBA) method and Toeplitz‐plus‐Hankel approximation (THA) method. Simulation results are shown with the various parameters that demonstrate the superiority of the proposed scheme. Copyright © 2005 AEIT.
CAC and routing for multi‐service networks with blocked wide‐band calls delayed, part I: exact link MDP framework
Authors: Nordström Ernst , Dziong Zbigniew
Published: July 2005

In this paper, we study the call admission control (CAC) and routing issue in multi‐service networks. Two categories of calls are considered: a narrow‐band (NB) with blocked calls cleared and a wide‐band (WB) with blocked calls delayed. The objective function is formulated as reward maximisation with penalty for delay. The optimisation is subject to quality of service (QoS) constraints and, possibly, grade of service (GoS) constraints. A suboptimal solution is achieved by applying Markov decision process (MDP) theory together with a two‐level approximation. First, the network is decomposed into a set of links assumed to have independent Markov and reward processes respectively. Second, the dimensions of the link Markov and reward processes are reduced by aggregation of the call classes into call categories. The CAC and routing policy is computed by the policy iteration algorithm from MDP theory. The numerical results show that the proposed CAC and routing method, based on the exact link MDP framework, is able to find an efficient trade‐off between reward loss and average call set‐up delay, outperforming conventional methods such as the least loaded routing (LLR). Copyright © 2005 AEIT.
Toward direct determination of conformations of protein building units from multidimensional NMR experiments VI. Chemical shift analysis of his to gain 3D structure and protonation state information
Authors: Hudáky Péter , Perczel András
Published: July 2005

NMR–chemical shift structure correlations were investigated by using GIAO‐RB3LYP/6‐311++G(2d,2p) formalism. Geometries and chemical shifts (CSI values) of 103 different conformers of N′‐formyl‐L‐histidinamide were determined including both neutral and charged protonation forms. Correlations between amino acid torsional angle values and chemical shifts were investigated for the first time for an aromatic and polar amino acid residue whose side chain may carry different charges. Linear correlation coefficients of a significant level were determined between chemical shifts and dihedral angles forCSI[1Hα]/φ,CSI[13Cα]/φ, andCSI[13Cα]/ψ. Protonation of the imidazole ring induces the upfield shift ofCSI[13Cα] for positively charged histidines and an opposite effect for the negative residue. We investigated the correspondence of theoretical and experimental13Cα,13Cβ, and1Hαchemical shifts and the nine basic conformational building units characteristic for proteins. These three chemical shift values allow the identification of conformational building units at 80% accuracy. These results enable the prediction of additional regular secondary structural elements (e.g., polyProlineII, inverse γ‐turns) and loops beyond the assignment of chemical shifts to α‐helices and β‐pleated sheets. Moreover, the location of the His residue can be further specified in a β‐sheet. It is possible to determine whether the appropriate residue is located at the middle or in a first/last β‐strand within a β‐sheet based on calculated CSI values. Thus, the attractive idea of establishing local residue specific backbone folding parameters in peptides and proteins by employing chemical shift information (e.g.,1Hαand13Cα) obtained from selected heteronuclear correlation NMR experiments (e.g., 2D‐HSQC) is reinforced. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1307–1317, 2005
Factors affecting the levels of catechins and caffeine in tea beverage: estimated daily intakes and antioxidant activity
Authors: Shishikura Yoko , Khokhar Santosh
Published: July 2005

Increased public awareness of health benefits of green tea is generally based on the high polyphenol content of tea leaves and the resulting beverage. A number of factors, such as species, season, agronomic condition and age of the leaves, are known to affect the composition of commercial teas. In the present study the effects of factors associated with domestic preparation and analytical methods, such as brewing time, concentration, solvent and type of tea product, on levels of catechins and caffeine, antioxidant activity and estimated daily intakes were investigated. There were large variations in the levels of total catechins: 43 and 117 mg g−1 dry matter (DM) (brewed for 30 s and 5 min respectively); 72 and 161 mg g−1 DM (extracted in boiling water and 50% acetonitrile respectively); 72 and 117 mg g−1 DM (a tea bag and tea leaves respectively). The effects on caffeine content were comparatively smaller. These variations consequently led to considerable variations in estimated daily intakes based on three cups (600 ml), ranging between 538 and 2014 mg g−1 DM of total catechins and between 103 and 466 mg g−1 DM of caffeine. The antioxidant activity was highest (26 680 µmol g−1 DM) for tea leaves brewed for 5 min and lowest (10 110 µmol g−1 DM) for a tea bag product brewed for 1 min. Copyright © 2005 Society of Chemical Industry
Comparisons of outcomes and survivals for two central venous access port systems
Authors: Hou Shaw‐Min , Wang Pa‐Chun , Sung Yung‐Chuan , Lee Henry Hsin‐Chung , Liu Han‐Ting , Chen Ya‐Hui
Published: July 2005

Background

This study compares the outcomes and survivals between two central venous access port systems.

Study Design

Medical records from 298 cancer patients who had received open‐end (Deltec, N = 159) or closed‐end (Groshong, N = 139) port catheter insertions were retrospectively reviewed.

Methods

The infection, thrombosis, and surgical complication rates (chi‐square test), as well as mean catheter‐indwelling‐days (t‐test) were compared. Kaplan Meier analysis and stratified log rank test were used to compare actuarial survival rates. Cox proportion hazard model was applied to analyze the outcomes predictors.

Results

The total catheter‐indwelling‐day was 116,603 days in general for this cohort. The Groshong catheters (569 ± 386.1 days) had longer (P < 0.001) mean catheter‐indwelling‐day than did Deltec catheters (239 ± 235.6 days). But the per 1,000 catheter day infection (Deltec 0.18, Groshong 0.16), thrombosis (Deltec 0.07, Groshong 0.06), and surgical complication rates (Deltec 0.07, Groshong 0.02) were equivalent (P > 0.05) between two groups. Patients with leukemia were at higher risk (odds ratio 13.4, P = 0.009) to develop adverse events. However, two types of catheters had similar actuarial survival rates at end of follow up (P > 0.05).

Conclusion

We found infection, thrombosis occlusion, surgical complication, and actuarial device survival rates were similar between Deltec and Groshong groups. Hematogenous malignancy was a risk factor for catheter failure. J. Surg. Oncol. 2005;91:61–66. © 2005 Wiley‐Liss, Inc.
Malignant peritoneal mesothelioma
Authors: Bani‐Hani Kamal E. , Gharaibeh Kamal A.
Published: July 2005

Background and Objectives

The incidence of malignant peritoneal mesothelioma (MPM) is rising. Our aim was to present our experience with this entity in order to increase the awareness about this disease to avoid misdiagnosis.

Methods

Records of seven patients with histologically confirmed MPM were retrospectively reviewed. Demographic and clinicopathological findings were studied in detail.

Results

There were two females and 5 males; mean age was 50.3 years (range 16–73). Asbestos exposure was recorded in two patients, familial Mediterranean fever in one and previous radiation in one. Main presentations were abdominal pain and distension. None of the patients was diagnosed preoperatively. The average delay in diagnosis was 10 months. Calretinin expression was identified in all tumors. Three patients were treated with cytoreductive surgery combined with systemic chemotherapy. Two patients who remain alive were young female patients who were diagnosed by laparoscopic incidental findings and were treated with cytoreductive surgery combined with hyperthermic intraoperative intraperitoneal chemotherapy (HIIC). Median survival was 19.7 months. The average survival time of the five patients who died of their diseases was 10.2 months.

Conclusions

An awareness of MPM is important to prevent misdiagnosis. Immunohistochemistry has an important role in confirming the diagnosis. MPM remains a difficult therapeutic challenge. Thorough cytoreductive surgery is the cornerstone of current treatment while HIIC is a promising strategy in suitable patients. J. Surg. Oncol. 2005;91:17–25. © 2005 Wiley‐Liss, Inc.
Utilization of Moiré interferometry to study strain transfer across polymer interfaces within multilayer thermoplastic elastomers
Authors: Wang Mao , Wood Judy , Drews Michael J.
Published: July 2005

In this paper, a moiré interferometry technique was used to study the viscoelastic strain distributions within and across the interfaces of multilayer thermoplastic elastomers, which were fabricated as models for functionally modulus‐graded materials. Two types of interfaces, those formed from miscible and immiscible pairs of the same thickness, were fabricated within multilayer thermoplastic samples. The analysis of the moiré fringe patterns indicated that there was a large normal strain, εy, concentration at the polymer interfaces formed from the immiscible or partially miscible pairs. However, this large normal strain was not observed at the interfaces formed from the miscible pairs. These results suggest that the magnitude of strain concentrations at polymer interfaces within functionally modulus‐graded materials could be significantly reduced by extensive chain interdiffusion, which could be promoted by careful selection of miscible polymer pairs. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 2196–2206, 2005
Optical and electrical properties of terbium films as a function of hydrogen concentration
Authors: Azofeifa Daniel , Clark Neville , Vargas William
Published: July 2005

The absorption of hydrogen in the rare earth metals produces interesting changes in their optical and electrical properties. In this work we study these properties on Tb films, 50 nm thick, as a function of hydrogen concentration. The Tb films are covered with a 15 nm thick Pd overcoat which allows hydrogenation while protecting the highly reactive Tb film from contamination. Electrical resistivity is measured using the van der Pauw method, the transmission spectra are measured in the visible region and the concentration using a quartz crystal microbalance. The maximum concentration reached was 2.95 H/Tb at a hydrogen pressure of 450 Torr. From the measured transmission spectra, using a Spectral Projected Gradient Method, we obtain the Tb film's complex refractive index. From this we calculate the real and imaginary parts of the dielectric function, ε1 and ε2, and follow their evolution as a function of hydrogen concentration. ε1 changes from negative values, characteristic of metals, to positive values characteristic of semiconductors and dielectrics. ε2 decreases indicating a significant decrease in light absorption. These results are similar to those observed on Dy, Gd, La and Y films. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Ab initio study of molecular oxygen adsorption on Pu (111) surface
Authors: Huda M. N. , Ray A. K.
Published: July 2005

Using the generalized gradient approximation to density functional theory (DFT), molecular and dissociative oxygen adsorptions on a Pu (111) surface has been studied in detail. Dissociative adsorption with a layer‐by‐layer alternate spin arrangement of the plutonium layer is found to be energetically more favorable, and adsorption of oxygen does not change this feature. Hor1 (O2 is parallel to the surface and lattice vectors) approach on the center2 (center of the unit cell, where there is a Pu atom directly below on the third layer) site, both without and with spin polarization, was found to be the preferred chemisorbed site among all cases studied with chemisorption energies of 8.365 and 7.897 eV, respectively. The second‐highest chemisorption energy occurs at the Ver (O2 is vertical to the surface) approach of the bridge site with chemisorption energies of 8.294 eV (non‐spin‐polarized) and 7.859 eV (spin‐polarized), respectively. We find that 5f electrons are more localized in the spin‐polarized case than the non‐spin‐polarized counterparts. Localization of the 5f electrons is higher in the oxygen‐adsorbed plutonium layers compared with the bare layers. The ionic part of OPu bonding plays a significant role in the chemisorption process, along with Pu 5fO 2p hybridization. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Computational prediction of standard gas, liquid, and solid‐phase heats of formation and heats of vaporization and sublimation
Authors: Politzer Peter , Ma Yuguang , Lane Pat , Concha Monica C.
Published: July 2005

We present a B3PW91/6‐31G** computational procedure for predicting standard gas phase heats of formation at 298.15 K by finding ΔH for the process whereby the molecule is produced from its elements and then adding empirical atomic correction terms. Heats of vaporization and sublimation are estimated on the basis of the calculated electrostatic potential on the molecular surface. These results permit prediction of the standard liquid and solid‐phase heats of formation. In comparison with experimental data, the average absolute deviations are as follows: for the heats of formation, gas phase, 2.6 kcal/mol; liquid phase, 2.4 kcal/mol; solid phase, 3.8 kcal/mol; for the heats of vaporization, 2.0 kcal/mol; and for the heats of sublimation, 2.8 kcal/mol. Computed values of these properties are given for a number of compounds for which they are not available experimentally. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Adsorption of 1‐propanol on the Si(100) surface
Authors: Zhou Jian‐Ge , Hagelberg Frank
Published: July 2005

The adsorption of 1‐propanol on the Si(100)‐(2×1) surface is studied from first principles by use of a slab approach. It is shown that the 1‐propanol molecule initially interacts with the Si surface through formation of a dative bond. Subsequently the physisorbed 1‐propanol molecule reacts with the surface by cleavage of either the OC or the OH bond. Although the OC bond cleavage is thermodynamically stable, the OH bond cleavage turns out to be kinetically favored. The Si(100)‐(1×2) surface undergoes further reconstruction as a result of the adsorption of the organic species. The dependence of the binding energies and energy barriers on the coverage has been studied systematically. Good agreement is found with available experimental data. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Density functional theory study of vibrational properties of the 3,4,9,10‐perylene tetracarboxylic dianhydride (PTCDA) molecule: IR, Raman, and UV‐vis spectra
Authors: Zhanpeisov N. U. , Nishio S. , Fukumura H.
Published: July 2005

Density functional calculations at the B3LYP/6‐31G* level were performed for perylene tetracarboxylic dianhydride (PTCDA) and its potential derivatives modified by replacing the two anhydride ether groups with B‐, N‐, S‐, and Se‐containing groups, as well as for perylene monomer and dimer structures. The predicted infrared (IR) and Raman spectroscopic properties of PTCDA have been compared with the observed experimental spectra and available theoretical data. In addition, the isotope effect on the Raman and IR spectra of PTCDA by the replacement of all H atoms by deuterium isotopes, as well as the estimated UV‐vis properties of PTCDA and its modified derivatives, based on the results of the time‐dependent DFT method have been also presented. It was shown that the formation of polyperinaphthalene films affects strongly the predicted theoretically IR, Raman and UV‐vis spectra of the precursor PTCDA. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Nuclear magnetic resonance spectral analysis and molecular properties of berberine
Authors: Huang Ming‐Ju , Lee Ken S. , Hurley Sharon J.
Published: July 2005

An extensive theoretical study of berberine has been performed at the ab initio HF/6‐31G**, HF/6‐311G**, and B3LYP/6‐311G** levels with and without solvent effects. The optimized structures are compared with X‐ray data. We found that the optimized structures with solvent effects are in slightly better agreement with X‐ray data than those without solvent effects. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of berberine were calculated by using the gauge‐independent atomic orbital (GIAO) (with and without solvent effects), CSGT, and IGAIM methods. The calculated chemical shifts were compared with the two‐dimensional NMR experimental data. Overall, the calculated chemical shifts show very good agreement with the experimental results. The harmonic vibrational frequencies for berberine were calculated at the B3LYP/6‐311G** level. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Vesicouterine fistula following Cesarean delivery—ultrasound diagnosis and surgical management
Authors: Alkatib M. , Franco A. V. M. , Fynes M. M.
Published: July 2005

Vesicouterine fistulae are uncommon, with most units reporting 1–5 cases over 5–15‐year periods. To date there has been a paucity of case reports regarding this problem and only a few case series. In this report we outline the presentation and management of a vesicouterine fistula complicating a repeat Cesarean delivery, specifically describing the role of transvaginal ultrasound. Copyright © 2005 ISUOG. Published by John Wiley & Sons, Ltd.
The RAISE language, method and tools
Authors: Nielsen Mogens , Havelund Klaus , Wagner Kim Ritter , George Chris
Published: July 2005

This paper presents the RAISE
1
software development method, its associated specification language, and the tools supporting it. The RAISE method enables the stepwise development of both sequential and concurrent software from abstract specification through design to implementation. All stages of RAISE software development are expressed in the wide-spectrum RAISE specification language. The RAISE tools form an integrated tool environment supporting both language and method.

The paper surveys RAISE and furthermore, more detailed presentations of major RAISE results are provided. The subjects of these are (a) an example of the use of the RAISE method and language, and (b) a presentation of the mathematical semantics of the RAISE specification language.
Specifying the apple Macintosh
™
Toolbox event manager
Authors: Burton C. T. , Cook S. J. , Gikas S. , Rowson J. R. , Sommerville S. T.
Published: July 2005

The Macintosh
™
Toolbox is a collection of resources, stored in ROM, of use to software developers building user interface components. This paper documents an attempt to specify one part of the Toolbox: namely the data types and routines for event-handling. The chief objective of the paper is to illustrate an approach to building a formal specification in which, starting from simple structures, the final specification is arrived at by a process of successive modifications, generalisations, instantiations and translations. The paper also constitutes an example of the Larch algebraic style, as well as the two-tiered approach characteristic of the Larch family of specification languages.
Meta-interpreters and partial evaluation in Parlog
Authors: Huntbach Matthew
Published: July 2005

Since logic programs are executable specifications, the main concern of logic programming, producing efficient programs, is tangential to the mainstream of formal methods. A fashionable automatic transformation technique for producing efficient programs, partial evaluation, applied to the concurrent logic programming language Parlog is discussed.
A refinement calculus for specifications in Hennessy-Milner logic with recursion
Authors: Holmström Sören
Published: July 2005

This paper is about specification and verification of processes, modelled as CCS-agents. We show, by means of examples that Hennessy-Milner Logic (HML) with recursion is a suitable language for expressing implicit or partial specifications. By extending this specification language with
refinement operators
, i.e. operators that describe the internal structure of a system, we obtain a calculus for stepwise refinement of agents from a specification in HML to a realisation in CCS. The method is demonstrated by proving the alternating-bit protocol under weak assumptions about the unreliable media.
Term rewriting and beyond — theorem proving in Isabelle
Authors: Nipkow Tobias
Published: July 2005

The subject of this paper is theorem proving based on rewriting and induction. Both principles are implemented as tactics within the generic theorem prover Isabelle. Isabelle's higher-order features enable us to go beyond first-order rewriting and express rewriting with conditionals, induction schemata, higher-order functions and program transformers. Applications include the verification and transformation of functional versions of insertion sort and quicksort.
A logic for Miranda
Authors: Thompson Simon
Published: July 2005

We formulate a logical description of the functional programming language Miranda. Distinctive features include a full treatment of pattern matching with repeated variables and the characterisation of various (sub-)domains, like the defined natural numbers and finite definite lists, by means of new quantifiers. These quantifiers are introduced by induction rules, and also carry elimination rules. We also discuss the rôle of fixed point induction and issues of modularisation and scale.
Issues in the design of a parallel object-oriented language
Authors: America Pierre
Published: July 2005

This paper discusses the considerations that have played a role in the design of the language POOL2. This language integrates the structuring techniques of object-oriented programming with mechanisms for expressing parallelism. We introduce the basic principles of object-oriented programming and its significance for program development methodologies. Several approaches for integrating objects and parallelism are compared and arguments for the choices made in POOL2 are presented. We also explain why inheritance is not yet included in POOL2. A brief overview of the research in formal aspects of POOL is given. Finally we indicate some directions for future developments.
Refinement, conformance and inheritance
Authors: Cusack Elspeth
Published: July 2005

This paper establishes a language-independent framework for class-based inheritance using a generic concept of refinement. The framework is then realised in the process algebra CSP. Class membership is expressed in terms of conformance to some relabelling of a distinguished process (the class template). The approach of the paper facilitates rigorous examination of informal concepts in object-oriented design, and suggests the possibility of introducing an appealing methodology into CSP.
Real time process algebra
Authors: Baeten J. C. M. , Bergstra J. A.
Published: July 2005

We describe an axiom system ACP

p

that incorporates real timed actions. Many examples are provided in order to explain the intuitive contents of the notation. ACP

p

is a generalisation of ACP. This implies that some of the axioms have to be relaxed and that ACP can be recovered as a special case from it. The purpose of ACP

p

is to serve as a specification language for real time systems. The axioms of ACP

p

explain its operational meaning in an algebraic form.
Structural features of Polytrichumformosum Hedw. populations along a habitat sequence of cutover restoration in the eastern Tibetan Plateau
Authors: Bao Wei Kai
Published: July 2005

In order to detect the effects of forest harvesting on bryophyte populations, structural parameters (frequency, coverage, density, height, and biomass) of Polytrichum formosum Hedw. populations in the eastern Tibetan Plateau were investigated on four cutover habitats which had been harvested by clear‐cut in 1998, 1997, 1994 and 1990, representing restoration histories of 4, 5, 8, and 12 years, and on nearby primary spruce forest. Vascular plant coverage including shrubs, herbs and litter was estimated as well. It was found that the moss was not recorded in the nearby primary spruce forest but occurred on all clear‐cut habitats. The frequency index, coverage, average height, shoot density and biomass on all cutovers was 23.8±10.3% (±SD), 1.8±2.5%, 105.5±53.3 mm, 1,358.9±1,744.1 shoot/m2 and 7.3±12.5 g/m2, respectively. The moss population on clear‐cut habitat was an invading pioneer moss, and the structural parameters showed large‐scale variability, agreeing with the initial hypothesis that deforestation promoted the establishment of the moss, which prefers light, on clear‐cut habitats. Of all structural parameters, only the average height increased across clear‐cut habitats along the restoration sequence. The relationships between the structural parameters and vascular coverage indicated the moss only occurred patchily on clear‐cut habitats. The population occurrence potentially depended on shrub coverage, and the development was crucially controlled by herb coverage. The results suggested that the present structure of P. formosum populations on the clear‐cut habitats was the result of environmental degradation resulting from forest clear‐cut logging, population biology and reproductive strategies.
A Spanish Genocide? Reflections on the Francoist Repression after the Spanish Civil War
Authors: RUIZ JULIUS
Published: July 2005

This article considers whether the Franco regime pursued a genocidal policy against Republicans after the formal ending of hostilities on 1 April 1939. In post-war Spain, the primary mechanism for punishing Republicans was military tribunals. Francoist military justice was based on the assumption that responsibility for the civil war lay with the Republic: defendants were tried for the crime of ‘military rebellion’. This was, as Ramón Serrano Suñer admitted his memoirs, ‘turning justice on its head’. But although it was extremely harsh, post-war military justice was never exterminatory. The article stresses that the institutionalisation of military justice from 1937, following the arbitrary murders of 1936, contributed to a relative decline in executions. Although the regime's determination to punish Republicans for ‘military rebellion’ inevitably led to the initiation of tens of thousands of post-war military investigations, only a minority of cases ended in execution. This was especially the case from January 1940, when the higher military authorities ended the autonomy of military tribunals over sentencing. This reassertion of central control in January 1940 was part of a wider policy to ease the self-inflicted problem of prison overcrowding; successive parole decrees led to a substantial and permanent decrease in the number of inmates by 1945. Allied victory in the Second World War did not mark the beginning but the end of the process of bringing to a close mass military justice.
Anti-communism at Home, Europeanism Abroad: Italian Cultural Policy at the Venice Biennale, 1948–1958
Authors: JACHEC NANCY
Published: July 2005

Using the fine arts exhibition of the Venice Biennale as a case study, this article considers the role of the Italian national government's cultural policy in pursuing its key domestic and foreign concerns between 1948 and 1958. These were, respectively, suppressing communism at home, and promoting Western European unification and Italy's role within it. By scrutinising their involvement at the Biennale, it aims to show the importance placed not only by the Italian Christian Democrats but also by their European counterparts on constructing the idea of a culturally integrated Western Europe as a vital complement to analogous economic and political initiatives.
‘In our District, the State Is Secure’: The East German Secret Police Response to the Events of 1989 in Perleberg District
Authors: BRUCE GARY
Published: July 2005

This article details the year 1989 in the East German District Perleberg up to the fall of the Wall as reflected in the documents of the Ministry for State Security – the Stasi. It seeks to introduce empirical evidence on the course of the revolution in the towns of East Germany, an area which has received much less scholarly attention than larger centres. The article argues that in this particular outlying district, the generally accepted key factors behind the revolution (regime implosion, the changing international situation and popular pressure) are valid, but would best be weighted away from the changing international situation to the advantage of the other two. Furthermore, the evidence from District Perleberg suggests that pervasive state control, rather than accommodation and limited spheres for manoeuvre, was the dominant feature in 1989 in East Germany
Victims, Veterans and Cuckoo Clocks: Recent Books on Switzerland and the Second World War
Authors: SCHWARZENBACH ALEXIS
Published: July 2005

Isabel Vincent, Hitler's Silent Partners. Swiss Banks, Nazi Gold, and the Pursuit of Justice (New York: W. Morrow, 1997), 351 pp., $25.00, ISBN 0688154255.

Angelo M. Codevilla, Between the Alps and a Hard Place. Switzerland in World War II and the Rewriting of History (Washington, DC: Regnery, 2000), 248 pp., $27.95, ISBN 089526238X.

Walther Hofer and Herbert R. Reginbogin, Hitler, der Westen und die Schweiz, 1936–1945 (Zürich: Verlag Neue Zürcher Zeitung, 2001), 690 pp., €45.00, ISBN 3858239925.

Independent Commission of Experts Switzerland – Second World War, Switzerland, National Socialism and the Second World War (Zürich: Pendo, 2002), 600 pp., €29.90, ISBN 3858426032.

Jakob Tanner and Sigrid Weigel, eds., Gedächtnis, Geld und Gesetz. Vom Umgang mit der Vergangenheit des Zweiten Weltkrieges (Zürich: Vdf Hochschulverlag, 2002), 380 pp., €29.90, ISBN 3728126586.

Neville Wylie, Britain, Switzerland, and the Second World War (Oxford: Oxford University Press, 2003), 394 pp., £55.00, ISBN 0198206909.
Recent Literature on British Policy in the Middle East, 1945–67
Authors: PERSSON MAGNUS P. S.
Published: July 2005

Youssef Chatani, Dissension among Allies: Ernest Bevin's Palestine Policy between Whitehall and the White House, 1945–1947 (London: Saqi Books, 2002), 156 pp., £25.00 (hb), ISBN 0–86356–999.

Moshe Gat, Britain and the Conflict in the Middle East, 1964–1967: The Coming of the Six-Day War (London: Praeger, 2003), 216 pp., £39.99 (hb), ISBN 0–27597–514–2.

Keith Kyle, Suez: Britain's End of Empire in the Middle East, 2nd edn (London: I. B. Tauris, 2003), 684 pp., £19.95 (pb), ISBN 1–86064–811–8.

Robert McNamara, Britain, Nasser and the Balance of Power in the Middle East 1952–1967: From the Egyptian Revolution to the Six Day War (London: Frank Cass, 2003), 308 pp., £65.00 (hb), ISBN 0–71465–397–7.

Jonathan Pearson, Sir Anthony Eden and the Suez Crisis: Reluctant Gamble (Houndmills: Palgrave Macmillan, 2003), 252 pp., £52.50 (hb), ISBN 0–33398–451–X.