864 resultados para Self Directed Triple P


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An implicitly parallel method for integral-block driven restricted active space self-consistent field (RASSCF) algorithms is presented. The approach is based on a model space representation of the RAS active orbitals with an efficient expansion of the model subspaces. The applicability of the method is demonstrated with a RASSCF investigation of the first two excited states of indole

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Child molesters (n=13) and sexually non-deviant subjects (n=29) were immersed with virtual characters depicting relevant sexual features while their sexual arousal and gaze behaviour were assessed to characterize their sexual preferences and intentional dynamics. Sexual arousal was measured using circumferential penile plethysmography (PPG). Gaze behaviour dynamics was derived from average gaze radial angular deviation (GRAD) and GRAD coefficient of variation (GRADCV). Results show distinct sexual arousal profiles according to sexual preferences and point towards the existence of specific gaze behaviour dynamics guided by sexual intentions. Theoretical interpretations are based on the ecological psychology of J.J. Gibson and the integrated theory of sexual offending (Ward, 2009; Ward & Beech, 2006). Theoretical underpinnings coming from these approaches are advocated as being especially well suited to explain how virtual reality can help probing into child molesters’ phenomenology as lived from the first-person stance.

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Point defects in metal oxides such as TiO2 are key to their applications in numerous technologies. The investigation of thermally induced nonstoichiometry in TiO2 is complicated by the difficulties in preparing and determining a desired degree of nonstoichiometry. We study controlled self-doping of TiO2 by adsorption of 1/8 and 1/16 monolayer Ti at the (110) surface using a combination of experimental and computational approaches to unravel the details of the adsorption process and the oxidation state of Ti. Upon adsorption of Ti, x-ray and ultraviolet photoemission spectroscopy (XPS and UPS) show formation of reduced Ti. Comparison of pure density functional theory (DFT) with experiment shows that pure DFT provides an inconsistent description of the electronic structure. To surmount this difficulty, we apply DFT corrected for on-site Coulomb interaction (DFT+U) to describe reduced Ti ions. The optimal value of U is 3 eV, determined from comparison of the computed Ti 3d electronic density of states with the UPS data. DFT+U and UPS show the appearance of a Ti 3d adsorbate-induced state at 1.3 eV above the valence band and 1.0 eV below the conduction band. The computations show that the adsorbed Ti atom is oxidized to Ti2+ and a fivefold coordinated surface Ti atom is reduced to Ti3+, while the remaining electron is distributed among other surface Ti atoms. The UPS data are best fitted with reduced Ti2+ and Ti3+ ions. These results demonstrate that the complexity of doped metal oxides is best understood with a combination of experiment and appropriate computations.