bluuebunny/crossref_metadata_2025_split huggingface dataset:
A note on the decomposition of the health concentration index
Authors: Clarke Philip M. , Gerdtham Ulf‐G , Connelly Luke B. 
Published: May 2003

AbstractIn recent work, the concentration index has been widely used as a measure of income‐related health inequality. The purpose of this note is to illustrate two different methods for decomposing the overall health concentration index using data collected from a Short Form (SF‐36) survey of the general Australian population conducted in 1995. For simplicity, we focus on the physical functioning scale of the SF‐36. Firstly we examine decomposition ‘by component’ by separating the concentration index for the physical functioning scale into the ten items on which it is based. The results show that the items contribute differently to the overall inequality measure, i.e. two of the items contributed 13% and 5%, respectively, to the overall measure. Second, to illustrate the ‘by subgroup’ method we decompose the concentration index by employment status. This involves separating the population into two groups: individuals currently in employment; and individuals not currently employed. We find that the inequality between these groups is about five times greater than the inequality within each group. These methods provide insights into the nature of inequality that can be used to inform policy design to reduce income related health inequalities. Copyright © 2002 John Wiley & Sons, Ltd.
Brain and behavior interface: Stress and the developing brain
Authors: Gunnar Megan R. , Cheatham Carol L. 
Published: May 2003

AbstractAnimal studies have shown that mother–infant interactions can have long‐term impacts on areas of the brain that regulate fearful behavior and the physiology of stress. Here, the research on human infants and children is reviewed with an eye to whether early experiences have similar effects in our species. Research shows that during the first year, sensitive and responsive caregiving becomes a powerful regulator of emotional behavior and neuroendocrine stress hormone activity in young children. Indeed, quality‐of‐care effects can be detected for children throughout the preschool years. Reviewed research suggests that temperament affects the likelihood that children will show increases in stress hormones as the quality of their care decreases. Finally, we review the literature on stress hormone activity in children who have been maltreated early in life, and explore the critical question of whether enhancing care later in development can reverse the effects on behavior and neurobiology of early adverse experiences. ©2003 Michigan Association for Infant Mental Health.
The development of psychopathology from infancy to adulthood: The mysterious unfolding of disturbance in time
Authors: Fonagy Peter 
Published: May 2003

AbstractA model for the development of this mechanism is offered as well as evidence for it from five areas: (1) the nature of the association of early attachment and later cognitive functioning, (2) accumulating evidence for the association between secure attachment and the facility with which internal states are understood and represented, (3) the limited predictive value of early attachment classification, (4) the studies of the biological functions of attachment in other mammalian species, and (5) factor analytic studies of adult attachment scales that suggest the independence of attachment type and attachment quality. The author tentatively proposes that attachment in infancy has the primary evolutionary function of generating a mind capable of inferring and attributing causal motivational and epistemic mind states, and through these arriving at a representation of the self in terms of a set of stable and generalized intentional attributes thus ensuring social collaboration, whereas attachment in adulthood serves the evolutionary function of protecting the self representation from the impingements that social encounters inevitably create. Severe personality pathology arises when the psychological mechanism of attachment is distorted or dysfunctional and cannot fulfill its biological function of preserving the intactness of self representations. ©2003 Michigan Association for Infant Mental Health.
Parents and infants in changing cultural context: Immigration, trauma, and risk
Authors: Moro Marie Rose 
Published: May 2003

Abstract“Entre les bibliothèques et les bébés en détresse, il y a un grand fossé” (S. Fraiberg). “Between library and at‐risk infants themselves lies a great gulf” (Fraiberg, 1999, p. 416). Whether they are African or Asian, children of immigrant families live in at‐risk situations where they may be exposed to serious trauma. Immigrant families often live in extreme conditions. Although research describes these conditions, the field of intervention remains weak. How many times have I heard that work among these families does not address treatment, but only basic needs, noting that the families are preoccupied with survival—where to find food, where to sleep, where to bury their dead. Yet, the psychological care of immigrant children and families has much to teach us. In this article I will describe work that attempts to bridge the gulf that Fraiberg referred to by sharing what I have learned regarding immigrant families with infants. ©2003 Michigan Association for Infant Mental Health.
Beyond the dyad: Parent–infant psychotherapy in a multicultural society—reflections from a South African perspective
Authors: Berg Astrid 
Published: May 2003

AbstractAwareness of infant mental health has steadily been growing in South Africa. The University of Cape Town Parent–Infant Mental Health Service serves the under three population in two areas in Cape Town. The challenges that face professionals when working in a traditional community are numerous. Besides the problems that poverty bring, there are the differences in cultures that need to be understood and engaged with. Although South Africa is now in the phase of integrating its cultural diversity, professional training has been based on western models. These models place the emphasis on individual, personal relationships. The African worldview, however, includes a deep awareness of the importance of the collective community. The sense of person‐hood is rooted in this consciousness. For psychotherapy in South Africa to be relevant and appropriate, professionals working in this field have to be aware and genuinely respectful of differences between the various cultural groups. The complexity of two cultures meeting without sufficient awareness of difference is illustrated in the failed psychotherapy of a mother–infant dyad that resulted in attempted infanticide. This highlights the shortcomings of a psychotherapy based on dyadic attachment models only. ©2003 Michigan Association for Infant Mental Health.
Prebirth predictors of coparenting experiences in early infancy
Authors: Van Egeren Laurie A. 
Published: May 2003

AbstractThe aim of the current research was to identify prebirth predictors of coparenting experiences during the transition to parenthood. Questionnaires were used to assess 101 couples during the third trimester and one, three, and six months after the birth of the first child. Results of hierarchical linear modeling analyses indicated different predictors of coparenting level, linear change, and fluctuation for mothers and fathers. For mothers, coparenting experiences were associated with age, paternal education, concerns around child rearing, differences in child‐rearing philosophy, and reactance, whereas for fathers, coparenting experiences were related to occupation, maternal ego development, coparenting in the family of origin, and both parents' motivation to raise children. There were indications that mothers may drive the development of the coparenting relationship for both parents. ©2003 Michigan Association for Infant Mental Health.
Infant mental health as we enter the third millennium: Can we prevent aggression?
Authors: Gauthier Yvon 
Published: May 2003

AbstractAt the end of a murderous century, the author attempts to reflect on the origins of violence and finds that several authors working with murderers hear them talk about their childhood marked by abuse and violence. Research on early manifestations of violence shows that physical aggression present by age five is still the best predictor of physical aggression at adolescence, but also that it is present even before age five, and can be controlled early. Poverty is seen to be an important factor of aggression, particularly in association with family characteristics. Within attachment theory research, insecure attachment, specifically the disorganized‐disoriented (D) pattern, is closely tied up to aggressive behavior at ages five and seven. Development of self‐regulation and empathy in very young children is closely tied up to the empathic caregiving of the environment. Early intervention in disadvantaged areas is shown to lead to long‐term positive results in projects that were built on intensive family support and early education services mostly rendered in home visits. Recommendations are made for continuation of research and early intervention in its various forms, and for the importance of social policies that help all parents with infants and young children, but particularly parents from high‐risk populations. ©2003 Michigan Association for Infant Mental Health.
An extensible and systematic force field, ESFF, for molecular modeling of organic, inorganic, and organometallic systems
Authors: Shi Shenghua , Yan Lisa , Yang Yang , Fisher‐Shaulsky Jodi , Thacher Tom 
Published: May 2003

AbstractESFF is a rule‐based force field designed for modeling organic, inorganic, and organometallic systems. To cover this broad range of molecular systems, ESFF was developed in an extensible and systematic manner. Several unique features were introduced including pseudoangle and a dot product function representing torsion energy terms. The partial atomic charges that are topology‐dependent are determined fromab initio(DFT) calculated electronegativity and hardness for valence orbitals. The van der Waals parameters are charge‐dependent, and correlated with the ionization potential for atoms in various valence states. To obtain a set of well‐defined and physically meaningful parameters, ESFF employs semiempirical rules to translate atomic‐based parameters to parameters typically associated with a covalent valence force field. The atomic parameters depend not only on atom type, but also on internal type, thus resulting in a more accurate force field. This article presents the theory and the method used to develop the force field. The force field has been applied to molecular simulations of a wide variety of systems including nucleic acids, peptides, hydrocarbons, porphyrins, transition metal complexes, zeolites, and organometallic compounds. Agreement with the experimental results indicates that ESFF is a valuable tool in molecular simulations for understanding and predicting both crystal and gas phase molecular structures. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1059–1076, 2003
A density functional study of the hydrogen‐bond network within the HIV‐1 protease catalytic site cleft
Authors: Sirois S. , Proynov E. I. , Truchon J.‐F. , Tsoukas C. M. , Salahub D. R. 
Published: May 2003

AbstractThe relative energy between two different protonation sites of the Asp25′ catalytic site residue is computed and analyzed for various HIV‐1 Protease/inhibitor complexes and compared to the wild‐type structure. By comparing calculations of negatively charged fragments of gradually increasing size up to 105 atoms we show that correct modeling of the HIV‐1 Protease active site requires much larger models than the commonly used acetic acid/acetate moieties. The energy difference between the two proposed protonation sites decreases as the size of the system increases and tends to converge only when the entire catalytic triad of both monomers is taken into account. The importance of the Gly27 backbone amine groups in the stabilization of the negative charge within the catalytic site cleft is revealed. Comparison of the wild‐type structure with the structures from various Pr/drug complexes indicates that the HIV‐1 protease has a particular catalytic site flexibility. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1110–1119, 2003
Localized basis orbitals: Minimization of 2‐electron integrals array and orthonormality of basis set
Authors: Anikin N. A. , Bugaenko V. L. , Frash M. V. , Gorb L. , Leszczynski J. 
Published: May 2003

AbstractA new scheme for deriving localized basis orbitals (LBOs) and for obtaining integral transformations from the basis orbitals (BOs) to the LBOs has been introduced. The scheme was tested at the ab initio Hartree‐Fock level using the STO‐3G basis set. It has been revealed that it provides results that are close to the conventional ab initio approximations for various physical‐chemical properties. At the same time, both the number of differential overlaps and the number of electron repulsion integrals (ERIs) grow with the system size notably slower than those calculated for the usual BOs. The power exponent for ERI/LBO is typically smaller by 0.3–0.6 than that for ERI/BO. The exponent reaches the value of 1.69 even for triglycine (24 atoms only), which represents a relatively small molecular model. Thus, the localization of the BOs (using LBOs) may result in additional improvements in efficiency even for electronically delocalized systems. It was shown that ERI/LBO is particularly efficient for systems with complex spatial structures (including conjugated species). The obtained results indicate that the proposed scheme could be included in computational methods targeted at calculating large molecular systems (which achieve linear scaling for more distant interactions). Neglecting ERI/LBO does not depend on the delocalization of the localized MO using ERI/LBO. The orthogonality and locality of the LBOs should make them useful in methods based on dividing the system into orthogonal subsystems. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1132–1141, 2003
A novel approach for designing simple point charge models for liquid water with three interaction sites
Authors: Glättli Alice , Daura Xavier , Van Gunsteren Wilfred F. 
Published: May 2003

AbstractA simultaneous improvement of the diffusion and dielectric properties of the simple point charge (SPC) model for liquid water appears to be very difficult with conventional reparametrization of the commonly used Lennard–Jones and Coulomb interaction functions and without including a self‐energy correction in the effective pair‐potential as is done in the SPC/E model. Here, a different approach to circumvent this problem is presented. A short‐range interaction term, which corrects the oxygen–oxygen energy at small distances by small amounts of energy, was introduced in the nonbonded interaction function. This additional force‐field term allows to derive new parameter sets for SPC‐like water models that yield better agreement with experimental data on liquid water. Based on previous investigations of the force‐field parameter dependence of the water properties of SPC‐like models, the necessary parameter changes to obtain a lower diffusion coefficient and a larger dielectric permittivity were specified and accordingly six new models were developed. They all represent an improvement over SPC in terms of structural and diffusional properties, four of them show better dielectric properties also. One model, SPC/S, has been characterized in more detail, and represents most properties of liquid water better than SPC while avoiding the larger discrepancies with experimental values regarding density, thermal compressibility, energy, and free energy of the SPC/E model. We conclude that the use of a simple, short‐ranged additional oxygen–oxygen interaction term makes a simultaneous improvement of the diffusion coefficient and the dielectric properties of water feasible. © 2003 Wiley Periodicals, Inc. J Comput Chem 9: 1087–1096, 2003
Development of new pseudopotential methods: Improved model core potentials for the first‐row transition metals
Authors: Lovallo Christopher C. , Klobukowski Mariusz 
Published: May 2003

AbstractWe have recently developed new nonrelativistic and scalar‐relativistic pseudopotentials for the first‐row transition metal and several main‐group elements. These improved Model Core Potentials were tested on a variety of transition metal complexes to determine their accuracy in reproducing electronic structures, bond lengths, and harmonic vibrational frequencies with respect to both all‐electron reference data as well as experimental data. The new potentials are also compared with the previous model core potentials available for the first‐row transition metals. The new potentials do a superior job at reproducing atomic data, reproduce molecular data as well as the previous version, and in conjunction with new main‐group pseudopotentials that have L‐shell structure of the valence basis set, they are slightly faster. © 2003 Wiley Periodicals, Inc. J Comput Chem 9: 1009–1015, 2003
A local interpolation scheme using no derivatives in potential sampling: Application to O(1D) + H2 system
Authors: Ishida Toshimasa , Schatz George C. 
Published: May 2003

AbstractWe recently proposed a local interpolation scheme, in which interpolant moving least squares (IMLS) and Shepard interpolation are employed to describe potential energy surfaces. This IMLS/Shepard scheme is used to interpolate quantum chemical potential energy surfaces for which analytical derivatives are not available. In this study, we apply the scheme to the highly exothermic O(1D) + H2 → H + OH reaction and compare it with results based on Shepard interpolation using second‐order Taylor expansions. An analytical surface is used to define the potential function so that errors in the interpolation function may accurately be determined. We find that the present scheme reproduces the correct reactive cross‐sections more accurately than the Shepard scheme, and with rms errors for energy and gradients that are significantly smaller than those from Shepard interpolation. This occurs even though the present scheme does not utilize derivative and Hessian information, whereas the Shepard interpolation does. The Bayesian approach proposed by Bettens and Collins does not improve the IMLS/Shepard results significantly, although it does the Shepard‐only approach. The accuracy of the IMLS/Shepard scheme is surprising, but can be explained by the more global nature of the interpolation. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1077–1086, 2003
Powder pattern indexing using the weighted crosscorrelation and genetic algorithms
Authors: Hageman J. A. , Wehrens R. , De Gelder R. , Buydens L. M. C. 
Published: May 2003

AbstractX‐ray diffraction is a powerful technique for investigating the structure of crystals and crystalline powders. Unfortunately, for powders, the first step in the structure elucidation process, retrieving the unit cell parameters (indexing), is still very critical. In the present article, an improved approach to powder pattern indexing is presented. The proposed method matches peak positions from experimental X‐ray powder patterns with peak positions from trial cells using a recently published method for pattern comparison (weighted crosscorrelation). Trial cells are optimized with Genetic Algorithms. Patterns are not pretreated to remove any existing zero point shift, as this is determined during optimization. Another improvement is the peak assignment procedure. This assignment is needed for determining the similarity between lines from trial cells and experiment. It no longer allows calculated peaks to be assigned twice to different experimental peaks, which is beneficial for the indexing process. The procedure proves to be robust with respect to false peaks and accidental or systematic absensences of reflections, and is successfully applied to powder patterns originating from orthorhombic, monoclinic, and triclinic compounds measured with synchrotron as well as with conventional laboratory X‐ray diffractometers. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1043–1051, 2003
Optimized Slater‐type basis sets for the elements 1–118
Authors: Van Lenthe E. , Baerends E. J. 
Published: May 2003

AbstractSeven different types of Slater type basis sets for the elements H (Z = 1) up to E118 (Z = 118), ranging from a double zeta valence quality up to a quadruple zeta valence quality, are tested in their performance in neutral atomic and diatomic oxide calculations. The exponents of the Slater type functions are optimized for the use in (scalar relativistic) zeroth‐order regular approximated (ZORA) equations. Atomic tests reveal that, on average, the absolute basis set error of 0.03 kcal/mol in the density functional calculation of the valence spinor energies of the neutral atoms with the largest all electron basis set of quadruple zeta quality is lower than the average absolute difference of 0.16 kcal/mol in these valence spinor energies if one compares the results of ZORA equation with those of the fully relativistic Dirac equation. This average absolute basis set error increases to about 1 kcal/mol for the all electron basis sets of triple zeta valence quality, and to approximately 4 kcal/mol for the all electron basis sets of double zeta quality. The molecular tests reveal that, on average, the calculated atomization energies of 118 neutral diatomic oxides MO, where the nuclear charge Z of M ranges from Z = 1–118, with the all electron basis sets of triple zeta quality with two polarization functions added are within 1–2 kcal/mol of the benchmark results with the much larger all electron basis sets, which are of quadruple zeta valence quality with four polarization functions added. The accuracy is reduced to about 4–5 kcal/mol if only one polarization function is used in the triple zeta basis sets, and further reduced to approximately 20 kcal/mol if the all electron basis sets of double zeta quality are used. The inclusion of g‐type STOs to the large benchmark basis sets had an effect of less than 1 kcal/mol in the calculation of the atomization energies of the group 2 and group 14 diatomic oxides. The basis sets that are optimized for calculations using the frozen core approximation (frozen core basis sets) have a restricted basis set in the core region compared to the all electron basis sets. On average, the use of these frozen core basis sets give atomic basis set errors that are approximately twice as large as the corresponding all electron basis set errors and molecular atomization energies that are close to the corresponding all electron results. Only if spin‐orbit coupling is included in the frozen core calculations larger errors are found, especially for the heavier elements, due to the additional approximation that is made that the basis functions are orthogonalized on scalar relativistic core orbitals. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1142–1156, 2003
Hydrogen bonding in diols and binary diol–water systems investigated using DFT methods. II. Calculated infrared OH‐stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bonding
Authors: Klein Roger A. 
Published: May 2003

AbstractAlthough the two hydroxyl groups in 1,2‐diols interact as evidenced by NMR and IR spectroscopic shifts, electron density topological analysis has shown a bond critical point (BCP) and atomic bond path to be absent (Klein, R. A.; J Comp Chem 2002, 23, 585–599; J Am Chem Soc 2002, 124, 13931–13937), indicating that no intramolecular hydrogen bond is formed. Here, we demonstrate that small NMR or IR shifts are neither necessarily diagnostic nor sufficient as indicators of hydrogen bond formation; moreover, modified van der Waals atomic radii are needed for estimating maximum nuclear interaction distances and nuclear interpenetration. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1120–1131, 2003