Search results for "functional"

Publisher’s Note: “Transition state ensemble optimization for reactions of arbitrary complexity” [J. Chem. Phys. 143, 134111 (2015)]

2015

Cluster-model density functional study of a W–Cu(100) STM junction

1999

Abstract In this article, we investigate the electronic properties of different clusters modelling a tungsten tip, the Cu(1 0 0) surface and interacting W–Cu(1 0 0) systems in STM configuration. Electronic structure calculations are carried out within the LDA approximation of the Density Functional Theory (DFT). Both integrated (densities of states) and local properties (electronic density and electrostatic potential) are considered. The study is performed for top and hollow surface sites and two different tip–sample separations.

Editorial: Advanced Functional Materials Derived From One-Dimensional Clay Minerals

2021

Thiolate Adsorption on Au(hkl) and Equilibrium Shape of Large Thiolate-covered Gold Nanoparticles

2013

The adsorption of thiolates on Au surfaces employing density-functional-theory calculations has been studied. The dissociative chemisorption of dimethyl disulfide (CH3S−SCH3) on 14 different Au(hkl) is used as a model system. We discuss trends on adsorption energies, bond lengths, and bond angles as the surface structure changes, considering every possible Au(hkl) with h, k, l ≤ 3 plus the kinked Au(421). Methanethiolate (CH3S-) prefers adsorption on bridge sites on all surfaces considered; hollow and on top sites are highly unfavourable. The interface tensions for Au(hkl)-thiolate interfaces is determined at low coverage. Using the interface tensions in a Wulff construction method, we cons…

Dyes That Bear Thiazolylazo Groups as Chromogenic Chemosensors for Metal Cations

2011

A family of dyes (L 1-L 6) that contain a thiazolylazo group as signalling subunit and several macrocyclic cavities with different ring sizes and type and number of heteroatoms as binding sites has been synthesized and characterized. Solutions of L 1-L 6 in acetonitrile show broad and structureless absorption bands in the 554-577 nm range with typicalmolar absorption coefficients that range from 20000 to 32000 M -1 cm -1. A detailed protonation study was carried out with solutions of L 1, L 2 and L 5 in acetonitrile. Addition of one equivalent of protons to L 1 and L 2 resulted in the development of a new band at 425 and 370 nm, respectively, which was ascribed to protonation in the aniline…

Sequential analyses in coercive mother-child interaction: the predictability hypothesis in abusive versus nonabusive dyads.

1999

Abstract Objective: A two-fold purpose guided the present study: 1) To test the sequential relationship between the child’s aversive behavior and both the predictability and the compliance episodes, as well as the sequential relationship between these two mothering episodes proposed by the new predictability hypothesis (Wahler, Williams, & Cerezo, 1990) ; 2) to explore whether or not these patterns are specific to these dysfunctional dyads by using a nonabusive comparison group. Method: Fifty mother-child dyads, 25 abusive and 25 nonabusive, participated in this study. Lag sequential analyses were carried out on 302 hours of direct observation, 178 hours in the abusive group, and 124 in the…

Plunging Into a Dark Sea of Emotions: Professionals' Emotional Experiences Addressing Child Abuse in Interviews With Children.

2019

Comprehending professionals’ emotional challenges when addressing child abuse can help to improve identification, protection, and care for exposed children. This study presents an interpretive description analysis of qualitative interviews with ten child protective services workers and nine child mental health services psychologists in Norway. The participants described intense negative reactions due to addressing child abuse during assessments and investigations. We identified five main themes: (a) facing children’s suffering caused by adults, (b) feeling mean, (c) doubting one’s ability and skills, (d) feeling that one is betraying children, and (e) being obstructed by heavy workload and…

Maternal inconsistent socialization: An interactional pattern with maltreated children

1995

Most child abuse episodes take place in the context of child-rearing conflicts. Parents show a lack of competence in appropriately solving these conflicts, producing an escalating phenomenon which eventually ends in verbal and/or physical aggression towards the child. The main purpose of this study is to test the role of inconsistent socialization in the development of prolonged dyadic coercive exchanges. Observational information from 15 mother-child dyads referred for psychological treatment for abuse and 15 non-clinical dyads was obtained at home. Results show the mother's indiscriminate attention following prosocial child behaviour was significantly higher in abusive dyads, while disrup…

Mothers' abusive childhood predicts child abuse

1999

To examine the intergenerational transmission of abuse, the study compared 25 mothers whose child had been under the supervision of the child protection services (CPS) with 25 mothers who had had no contact with the CPS. The groups were compared with respect to their own self-reported childhood abuse, their abuse of their own child and punitiveness. The data were gathered using interviews and files. There were no significant differences between the groups in self-reported childhood physical abuse, but the CPS mothers had experienced more childhood psychological abuse, especially rejection, accusations, terrorizing and corrupting. The groups did not differ in the self-reported physical or ps…

Synthèses optimisées et caractérisations avancées de nanotubes de titanate et de leurs fonctionnalisations : vers l'élaboration de nanovecteurs de mo…

2017

The aim of this PhD thesis is to develop new nanohybrids based on titanate nanotubes (TiONts) in order to use them as nanocarrier of a therapeutic molecule: a stilbene phenol, 4'-hydroxy-4-(3-aminopropoxy)-trans-stilbene (HAPtS), which is a transresveratrol derivative.TiONts are synthesized by a hydrothermal treatment from a precursor of rutile titanium dioxide. Two methods of hydrothermal synthesis have been studied (the static and dynamic ones): the second approach uses an original hydrothermal device which provides a vigorous mechanical stirring during the hydrothermal process with controllable stirring time par hour. A parametric study was carried out to evaluate the effect of reaction …