bluuebunny/crossref_metadata_2025_split huggingface dataset:
Nonbonded interactions in membrane active cyclic biopolymers. I. Valinomycin–potassium ion complex
Authors: Sundaram K. 
Published: December 2004

AbstractA method for quantitative comparison of various conformers of cyclic macromolecules in terms of nonbonded interaction energy terms is proposed. The first step in the procedure is an analytical evaluation of a set of Cartesian atomic coordinates consistent with the ring closure condition and prescribed values for internal parameters. A variant of the same technique enables different conformations of the macromolecule to be generated. Nonbonded interactions of the electrostatic, polarization and dispersion type and van der Waals repulsion are calculated using the generated coordinates, empirical bond polarizability data and results of simple molecular orbital calculations. An application of the proposed techniques to the closed symmetric conformation of valinomycin indicates that the macromolecule by itself is somewhat constrained in this state but that its affinity for a potassium ion is very strong—much stronger than the hydration energy of the latter.
Exclusion principle and the symmetry adapted wave‐functions
Authors: Lim T. K. 
Published: December 2004

AbstractWave‐functions of various spin‐dependent and spin‐free methods are examined from the point of view of the requirements of the exclusion principle and the spin projection. It is shown that the “two‐rowed” or “two‐columned” requirements of the standard Young tableaux are necessary but not sufficient to replace the “antisymmetry” requirement of a wave‐function and to be regarded as exclusion principle. The symmetry adapted wave‐functions which are constructed from the matric basis e may not satisfy the exclusion principle and, hence, their usages are open to question. The appropriate symmetry adapted wave‐functions which satisfied the exclusion principle are given for any pure spin state. We have also shown that the structure operators NP for bond functions are spin projectors in the Waller‐Hartree double‐antisymmetrized space only, and should not be used in the Hartree product space. Furthermore, if the corresponding matric operators PNP are used in the Hartree product space, then the wave‐functions thus constructed may not be antisymmetric with respect to the permutations of indistinguishable electrons.
Light absorption at high intensities. Comparison of quantum theory and semi‐classical results
Authors: Schurr J. Michael 
Published: December 2004

AbstractAn error in the author's previous treatment of the interaction of an absorber with high intensity light is noted. The correct development of Mower is applied to determine the amplitude of the initial state of the radiation‐matter system. Comparison of the quantum theory solution for a damped absorber exposed to a square light pulse with the results of semiclassical theories based on the undamped optical Bloch equations is effected by determining the effective in‐ and out‐of‐phase components of the transition dipole response.In general, the out‐of‐phase (or absorptive) part of the transition dipole is zero at the outset and strongly time‐dependent at short times, evolving to a steady‐state value at longer times. For resonance radiation the system exhibits either overdamped irreversible decay or underdamped oscillations, depending upon the relative magnitudes of the incident light intensity and the radiative damping rate. Specific results are presented for a variety of limiting values of the physical parameters, including light intensity, damping rate, and amount of off‐resonance.
Best optimized one‐electron wave functions. I. The general procedure of optimization
Authors: Jakubowski P. 
Published: December 2004

AbstractA new effective semiempirical method of optimization of one‐electron wave‐functions has been proposed without a necessity to determine any exact many‐electron wave‐function. The method designed for LCAO MO calculations is based on a concept of interacting quasi‐particles and on nonorthogonal spin‐orbitals. “Mixing” of the pure single‐particle wave‐functions is optimized by means of the procedure which requires only one empirical parameter for each considered state of a whole system. The procedure results in optimal distribution of total electron charge between the individual spin‐orbitals. The general method has been illustrated with calculations for the ground state of lithium atom.
Hybrid orbitals and the runge–lenz vector
Authors: Lohr Lawrence L. 
Published: December 2004

AbstractMatrix elements of the Runge–Lenz vector A are presented for those linear combinations of degenerate hydrogenic functions often referred to as hybrid orbitals. The uncertainties in the components of A for each type of wave‐function are related to the distribution of classical Kepler orbits corresponding to each function. Matrix elements of A with respect to radially nodeless Slater functions are presented, as these functions are often used as a basis set in atomic and molecular calculations. The properties of A for a piecewise Coulombic central field are discussed in relation to the description of penetrating orbits in the old quantum theory. Simultaneous eigenfunctions of A and the Hamiltonian cannot be chosen for the piecewise Coulombic field because of a discontinuity in the radial derivative of the potential energy.
Energy bands of sp‐hybrid crystals in the many‐neighbor approximation
Authors: Davison Syndey G. , Foo E‐Ni 
Published: December 2004

AbstractThe many‐neighbor approximation (MNA) is a molecular orbital approach in which the nth nearest‐neighbor interaction is written in terms of the nth power of the next‐nearest‐neighbor (NNN) interaction parameter ρ(<1). By adopting such an approach, an examination is made of the effect of the MN interactions on the crossed‐band structure of sp‐hybrid crystals. The results obtained show that the MN interactions cause the two allowed bands to expand, with increasing ρ, at the expense of the band gap. The significance of this gap reduction for Shockley surface states is briefly discussed.
Calculation of intermolecular interactions within the PCILO framework
Authors: Lochmann R. , Weller T. 
Published: December 2004

AbstractThe PCILO method was used to calculate the intermolecular interaction of London–van der Waals type, hydrogen bonding type, and charge transfer type interactions, respectively. The stabilization energies of the calculated supermolecules are:

0.85 kcal · mole−1 for the nonane dimer,
4.15 kcal · mole−1 for the water dimer, and
3.60 kcal · mole−1 for the butene‐2‐cis‐Li+ complex.
The analysis of the individual contributions of the energy reflects well the mechanism of the intermolecular interaction.
Temporal patterns of parasitism in Diatraea saccharalis Fabr. (Lep., Crambidae) populations at different spatial scales in sugarcane fields in Brazil
Authors: Rossi M. N. , Fowler H. G. 
Published: December 2004

Abstract:Biological control of Diatraea saccharalis is regarded as one of the best examples of successful classical biological control in Brazil. Since the introduction of the exotic parasitoid, Cotesia flavipes, from Pakistan at the beginning of the 1970s, decrease in D. saccharalis infestation in sugarcane fields has been attributed to the effectiveness of this agent. Recently, the native Tachinidae fly parasitoids (Lydella minense and Paratheresia claripalpis) have also been implicated in this success. However, quantitative data confirming the actual contribution of these agents to the control of D. saccharalis are rather limited. The purpose of this study was to investigate the dynamics of the interactions between D. saccharalis and its parasitoids, emphasizing the temporal patterns of parasitism. To investigate this question, a large data set comprising information collected from two sugarcane mills located in the state of São Paulo, Brazil (Barra and São João sugarcane mills), was analysed. Basically, the data set contained monthly information about the number of D. saccharalis larvae and their parasitoids in each sample (man‐hour per sample), the sugarcane varieties cultivated, the age of the sugarcane plants (only at the São João sugarcane mill) as well as the sugarcane cut at sampling time. The data were collected from March 1984 to March 1997 and from May 1982 to December 1996 for the Barra and São João sugarcane mills, respectively. Temporal inverse density‐dependent parasitism was predominant for both parasitoid species with respect to all spatial scales. Although the temporal pattern of parasitism was not directly density dependent, it was evident that the tachinids and C. flavipes presented positive numerical responses according to variations in D. saccharalis densities through time.
Cowpea bruchid Callosobruchus maculatus uses a three‐component strategy to overcome a plant defensive cysteine protease inhibitor
Authors: Zhu‐Salzman K. , Koiwa H. , Salzman R. A. , Shade R. E. , Ahn J.‐E. 
Published: December 2004

AbstractThe soybean cysteine protease inhibitor, soyacystatin N (scN), negatively impacts growth and development of the cowpea bruchid, Callosobruchus maculatus[Koiwa et al. (1998) Plant J 14: 371–379]. However, the developmental delay and feeding inhibition caused by dietary scN occurred only during the early developmental stages (the 1st, 2nd and 3rd instars) of the cowpea bruchid. The 4th instar larvae reared on scN diet (adapted) exhibited rates of feeding and development which were comparable to those feeding on an scN‐free diet (unadapted) prior to pupation. Total gut proteolytic capacity at this larval stage significantly increased in the scN‐adapted insects. The elevated enzymatic activity was attributed to a differential expression of insect gut cysteine proteases (representing the major digestive enzymes), and of aspartic proteases. scN degradation by the gut extract was observed only in adapted bruchids, and this activity appeared to be a combined effect of scN‐induced cysteine and aspartic proteases. Thirty cDNAs encoding cathepsin L‐like cysteine proteases were isolated from insect guts, and they were differentially regulated by dietary scN. Our results suggest that the cowpea bruchid adapts to the challenge of scN by qualitative and quantitative remodelling of its digestive protease complement, and by activating scN‐degrading protease activity.
Obesity in people with intellectual disabilities: the impact of nurse‐led health screenings and health promotion activities
Authors: Marshall David , McConkey Roy , Moore Gordon 
Published: December 2004

Background.  Obesity appears to be more common among people with intellectual disabilities, with few studies focusing on achieving weight reduction. Aim.  Firstly, to follow‐up people identified as overweight and obese following special health screening clinics and to determine the actions taken. Secondly, to evaluate the impact of health promotion classes on participants' weight loss. Methods.
A clinic led by two learning disability nurses was held for all people aged 10 years and over (
n  = 464) who attended special services within the area of one Health and Social Services Trust in Northern Ireland. In a second study, the nurses organized health promotion classes for 20 people over a 6‐ or 8‐week period. Findings.  The health screen identified 64% of adults and 26% of 10–19‐year olds as being overweight or obese. Moreover, those aged 40–49 years who were obese had significantly higher levels of blood pressure. However, information obtained from a follow‐up questionnaire sent after 3 months suggested that of the 122 people identified for weight reduction, action had been taken for only 34% of them and only three were reported to have lost weight. The health promotion classes, however, led to a significant reduction in weight and body mass index scores. Conclusions.
Health screening
per se has limited impact on reducing obesity levels in this client group. Rather, health personnel such as general practitioners, nurses and health promotion staff need to work in partnership with service staff, carers and people with intellectual disabilities to create more active lifestyles.
Self‐respect, dignity and confidence: conceptions of integrity among male patients
Authors: Widäng Ingrid , Fridlund Bengt 
Published: December 2004

Background. Integrity is a complex and important concept in ethical reasoning and in nursing care. Integrity is part of being a human being, a wholeness, and in this sense it also refers to health. Preserving patients' integrity is an important aspect of nursing care, as a number of situations arise in which they can feel threatened or violated. Integrity can also refer to acting according to general ethical principles and rules, i.e. moral integrity. Aim. The aim of this Swedish study was to describe how male patients conceive integrity. Methods. Seventeen male patients were strategically selected for interviews, which were analysed by a phenomenographical approach. Findings. The patients expressed 12 different conceptions of integrity that were summarized into three description categories: self‐respect, dignity and confidence. This means that patients give themselves integrity when they believe in themselves, have the courage to set boundaries, have control over themselves and their situation, and have the possibility of being alone. Caregivers can preserve a patient's integrity by seeing him as trustworthy and as a whole person, and by showing respect. Confidence in a caring situation is characterized by trust in professionals, a balance between patients' and the caregivers' wishes, patient participation, the possibility of being free and confidentiality of information. Discussion. Integrity could be described as what something ‘is’ and as a ‘relationship’ with oneself and others. It is imperative that caregivers are aware of patients' conceptions of integrity in order to identify and preserve their integrity and also so that they treat them in accordance with moral integrity. The findings are limited to male patients, and questions about female patients' conceptions are raised.
Nursing morale: what is it like and why?
Authors: Callaghan Margaret 
Published: December 2004

Background. There has been increased concern in the United Kingdom about the problems of recruitment and retention in the nursing profession, and how this is influenced by low morale. Despite this, however, there are relatively few studies, particularly of a qualitative nature, where nurses are asked about their morale and what factors affect it. Aims. The present study aimed to explore nursing morale and determine the factors which nurses believed to influence it. By doing so, it was hoped that factors which affect nurse recruitment and retention could be identified. Methods. Fifty‐eight nurses (28 males, 30 females) working in the National Health Service in Scotland were interviewed in depth about their morale and their concerns about their career. Thematic analysis was carried out and a number of main issues emerged. Findings. Morale in this group was very low. A large number of nurses were considering leaving the profession and the majority would discourage others from becoming a nurse. The themes that emerged, which related to their disillusionment, included low pay, lack of support for education, limited opportunity for promotion, lack of resources and job insecurity. Conclusions. The findings suggest that while recent salary increases may have helped to improve morale, other factors must also be addressed if further decline in morale and a subsequent nursing shortage is to be avoided.
Childbirth expectations of Chinese first‐time pregnant women
Authors: Ip W.Y. , Chien W.T. , Chan C.L. 
Published: December 2004

Background.  This topic had not been researched previously and the information gained could have implications for midwives working with Chinese women everywhere. Aims.  To explore the specific childbirth expectations of Hong Kong Chinese first‐time pregnant women. Methods.  This was a cross‐sectional descriptive survey study and a Chinese version of the Childbirth Expectations Questionnaire was used to collect data. The sample consisted of 186 first‐time pregnant women who first attended the antenatal clinic at a large public hospital in a major geographical region of Hong Kong. Results.  Results showed that the Chinese pregnant women, the majority of who had not attended childbirth education classes, had high expectations of support from both their partners and midwives during labour and delivery. Conversely, expectations toward their own ability to cope with pain were relatively low. In addition, the pregnant women expressed concerns about the severity of labour pain and indicated low expectations about minimal use of medical interventions during labour. Conclusions.  This study results add to the existing literature about childbirth expectations of first‐time pregnant Hong Kong Chinese women. Midwife educators should incorporate the findings into childbirth education classes to help pregnant women develop realistic and positive expectations.
Testing a theory of chronic pain
Authors: Tsai Pao‐Feng , Tak Sunghee , Moore Carole , Palencia Iris 
Published: December 2004

Background.Chronic pain is highly prevalent among older people with arthritis, with depression as its major outcome. The psychopathological process of chronic pain and its outcomes in older people with arthritis have not been the subject of extensive research. The purpose of this study was to test a middle‐range theory of chronic pain derived from the Roy Adaptation Model, a nursing theory whose validity has not been tested in the context of chronic pain.Methods.The study used a convenience sample of 71 older people with arthritis. Two subscales of the Arthritis Impact Measurement Scales were used to measure pain and physical disability. Social support was measured by Part II of the Personal Resource Questionnaire, and the Elderly Daily Stress scale was used to measure daily stress. Participants also completed the 10‐item Center for Epidemiological Studies of Depression scale. Univariate analysis, correlation, and path analysis were used to analyse the data.Results.Overall, the data supported the hypothesized model in which pain, disability, social support, age, and gender are predictors of daily stress and daily stress further predicts depression. The direct effects of chronic pain, disability, and social support accounted for 37% of the variance of daily stress, which in turn predicted 35% of the variance of depression. Age and gender had no influence on daily stress. The chi‐square index suggested a fit between the data and the model, and therefore the current model is temporarily accepted. Other fit indices also showed a good fit of the model to the data. To simplify the model, a revised version was developed.Conclusions.This study validated a middle‐range theory to explain the effects of chronic pain in older people with arthritis and highlights the importance of chronic pain in the development of depression.
Towards a decision support system for health promotion in nursing
Authors: Caelli Kate , Downie Jill , Caelli Terry 
Published: December 2004

Aims. This study was designed to investigate what type of models, techniques and data are necessary to support the development of a decision support system for health promotion practice in nursing. Specifically, the research explored how interview data can be interpreted in terms of Concept Networks and Bayesian Networks, both of which provide formal methods for describing the dependencies between factors or variables in the context of decision‐making in health promotion.Background. In nursing, the lack of generally accepted examples or guidelines by which to implement or evaluate health promotion practice is a challenge. Major gaps have been identified between health promotion rhetoric and practice and there is a need for health promotion to be presented in ways that make its attitudes and practices more easily understood. New tools, paradigms and techniques to encourage the practice of health promotion would appear to be beneficial. Concept Networks and Bayesian Networks are techniques that may assist the research team to understand and explicate health promotion more specifically and formally than has been the case, so that it may more readily be integrated into nursing practice.Methods. As the ultimate goal of the study was to investigate ways to use the techniques described above, it was necessary to first generate data as text. Textual descriptions of health promotion in nursing were derived from in‐depth qualitative interviews with nurses nominated by their peers as expert health promoting practitioners.Findings. The nurses in this study gave only general and somewhat vague outlines of the concepts and ideas that guided their practice. These data were compared with descriptions from various sources that describe health promotion practices in nursing, then examples of a Conceptual Network and a representative Bayesian Network were derived from the data.Conclusions. The study highlighted the difficulty in describing health promotion practice, even among nurses recognized for their expertise in health promotion. Nevertheless, it indicated the data collection and analysis methods necessary to explicate the cognitive processes of health promotion and highlighted the benefits of using formal conceptualization techniques to improve health promotion practice.
Determining optimal nursing intensity: the RAFAELA method
Authors: Rauhala Auvo , Fagerström Lisbeth 
Published: December 2004

Background.  RAFAELA is a modern system of patient classification. In the last few years the system has become widely used in Finland and has aroused international interest. It comprises three parts: (1) The Oulu Patient Classification (OPC) instrument and (2) a file on nurse resources. Using these, the daily nursing care intensity, expressed as OPC points per nurse, can be calculated. The existing nursing care intensity can then be compared with the optimal by using the third instrument, (3) the Professional Assessment of Optimal Nursing Care Intensity Level (PAONCIL). This is a daily questionnaire that nurses complete in a 2‐month period at intervals every few years. The daily workload is scored from −3 to +3, where zero is the optimal level. The optimal nursing care intensity per nurse is then defined by using linear regression analysis. No expensive time studies are needed.Aims.  This paper reports on a study which aimed to identify the minimum requirements for determining optimal nursing care intensity that allow the results to be accepted as correct, in terms of: length of the PAONCIL examination period, PAONCIL questionnaire response rate, explanatory power of the regression analysis and mean values of the OPC and PAONCIL instruments.Design.  The results of analyses of optimal nursing care intensity from 61 wards in eight Finnish hospitals for the period 1997–2001 are presented. The data do not contain any information about the identity of the patients.Methods.  Linear regression analysis, one‐way analysis of variance, t‐tests and correlation analysis were used, as well as parameters of distribution of the data.Results.  The results of the analysis of optimal nursing care intensity can be regarded as reliable if the PAONCIL response rate is above 70%, the period of examination is at least 3–4 weeks, the mean PAONCIL value is below 0·65 and the explanatory power is above 25%.Conclusion.  On the basis of the RAFAELA system, the optimal nursing care intensity of a ward can be reliably determined. The prerequisites for achieving reliable results were clear and mostly fulfilled. Because a study period shorter than that which has previously been the practice is enough, the use of this system will be easier than before. The credibility and usefulness of the RAFAELA system have thus received considerable additional confirmation.