A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains

Conjugated polymers have attracted considerable attention in the last few decades due to their potential for optoelectronic applications. A key step that needs optimisation is charge carrier separation following photoexcitation. To understand better the dynamics of the exciton prior to charge separation, we have performed simulations of the formation and dynamics of localised excitations in single conjugated polymer strands. We use a nonadiabatic molecular dynamics method which allows for the coupled evolution of the nuclear degrees of freedom and of multiconfigurational electronic wavefunctions. We show the relaxation of electron-hole pairs to form excitons and oppositely charged polaron pairs and discuss the modifications to the relaxation process predicted by the inclusion of the Coulomb interaction between the carriers. The issue of charge photogeneration in conjugated polymers in dilute solution is also addressed. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3600404]

Moderating effects of management control systems and innovation on performance. Simple methods for correcting the effects of measurement error for interaction effects in small samples

In the accounting literature, interaction or moderating effects are usually assessed by means of OLS regression and summated rating scales are constructed to reduce measurement error bias. Structural equation models and two-stage least squares regression could be used to completely eliminate this bias, but large samples are needed. Partial Least Squares are appropriate for small samples but do not correct measurement error bias. In this article, disattenuated regression is discussed as a small sample alternative and is illustrated on data of Bisbe and Otley (in press) that examine the interaction effect of innovation and style of use of budgets on performance. Sizeable differences emerge between OLS and disattenuated regression

Simultaneous estimation of indirect and interaction effects using structural equation models

Interaction effects are usually modeled by means of moderated regression analysis. Structural equation models with non-linear constraints make it possible to estimate interaction effects while correcting for measurement error. From the various specifications, Jöreskog and Yang's (1996, 1998), likely the most parsimonious, has been chosen and further simplified. Up to now, only direct effects have been specified, thus wasting much of the capability of the structural equation approach. This paper presents and discusses an extension of Jöreskog and Yang's specification that can handle direct, indirect and interaction effects simultaneously. The model is illustrated by a study of the effects of an interactive style of use of budgets on both company innovation and performance

Genetic group x ambient temperature interaction effects on physiological responses and growth performance of rabbits

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Exchange interaction effects in the ESR spectra of Eu2+ in LaB6

The electron spin resonance (ESR) spectra of Eu2+ (4f(7), S = 7/2) in LaB6 single crystal show a single Dysonian resonance for the localized Eu2+ magnetic moments. It is shown that the Eu2+ ions are covalent exchange coupled to the (B) 2p-like host conduction electrons. (c) 2007 Elsevier B.V. All rights reserved.

Electrodynamics of helium with retardation and self-interaction effects

We show that an extra constant of motion with an analytic form can exist in the neighborhood of some discrete circular orbits of helium when one includes retardation and self-interaction effects. The energies of these discrete stable circular orbits are in the correct atomic magnitude. The highest frequency in the stable manifold of one such orbit agrees with the highest frequency sharp line of parahelium to within 2%. The generic term of the frequency in the stable manifold to higher orbits is also in agreement with the asymptotic form of quantum mechanics for helium.

Strong-interaction effects in stop pair production at e+e- colliders

We discuss perturbative and non-perturbative strong-interaction effects in the pair production of stop squarks (t̃1) at e+e- colliders. Events with an additional hard gluon allow to detect or exclude t̃1t̃*1 production even in scenarios with very small mass splitting between ti and an invisible lightest supersymmetric particle (LSP). Such events can also help to establish that t̃1 transforms as a triplet under SU(3)C. We also carefully study non-perturbative t̃1 fragmentation, which is currently not well understood: not only is the t̃1 fragmentation function not known very well, but also there are ambiguities in the algorithm employed to model fragmentation. We present numerical results both for CERN LEP-183 and for a proposed future e+e- collider operating at center-of-mass energy s1/2 = 500 GeV.

Strong interaction effects in scalar top production

We discuss effects of fragmentation and hard gluon radiation on the signal for the pair production of the lighter scalar top eigenstate t̃1 at e+e- colliders. The main emphasis is on scenarios with small stop-LSP mass splitting, where strong interaction effects can considerably modify kinematical properties of the final state.

Advances in the study of soil-structure interaction effects on the dynamic response of piled structures

[EN]This Ph. D. thesis presents a simple and stable procedure for the estimation of periods and dampings of pile shear buildings taking soil-structure interaction into account. The coupled-system response is obtained by using a substructuring model. A boundary element-finite element coupling formulation is used to compute impedances and kinematic interaction factors of the pile group configurations under investigation. The proposed procedure is applied to perform parametric analyses to determine the influence of the main parameters of soil-structure interaction problems on the dynamic response of the superstructure. The scope of this thesis also encompasses the study of foundations including battered piles.

Structure-soil-structure interaction effects on the dynamic response of piled structures under obliquely-incident seismic shear waves.

[EN] This work studies the structure-soil-structure interaction (SSSI) effects on the dynamic response of nearby piled structures under obliquely-incident shear waves. For this purpose, a three-dimensional, frequency-domain, coupled boundary element-finite (BEM-FEM) model is used to analyse the response of configuration of three buildings aligned parallel to the horizontal component of the wave propagation direction.

Aptitude–Treatment interaction effects in psychooncological interventions

Objective: To examine aptitude–treatment interaction (ATI) effects in cancer patients receiving psychoonco- logical interventions (POIs). Method: N=36 cancer patients were treated with POI. Hierarchical linear regression was used to test two interaction effects between patient baseline characteristics (aptitudes) and process analyses of therapy sessions (treatment) on change in mental health during POI. Results: Patients with high emotional distress did best when their therapy reduced arousal, and patients with lower emotional distress benefited most if therapists emphasized arousal induction. The interaction between the coping style of the patient (internalizing vs. externalizing) and the focus of the treatment (emotion vs. behavior) did not predict POI outcomes. Conclusions: The ATI effect of patient's distress and therapist's arousal induction/reduction may help therapists to make differential treatment decisions in POI. Tailoring treatments to cancer patients based on their personal characteristics may enhance the effectiveness of POI.

Phosphorylated Nitrate Reductase and 14-3-3 Proteins1 : Site of Interaction, Effects of Ions, and Evidence for an AMP-Binding Site on 14-3-3 Proteins

The inactivation of phosphorylated nitrate reductase (NR) by the binding of 14-3-3 proteins is one of a very few unambiguous biological functions for 14-3-3 proteins. We report here that serine and threonine residues at the +6 to +8 positions, relative to the known regulatory binding site involving serine-543, are important in the interaction with GF14ω, a recombinant plant 14-3-3. Also shown is that an increase in ionic strength with KCl or inorganic phosphate, known physical effectors of NR activity, directly disrupts the binding of protein and peptide ligands to 14-3-3 proteins. Increased ionic strength attributable to KCl caused a change in conformation of GF14ω, resulting in reduced surface hydrophobicity, as visualized with a fluorescent probe. Similarly, it is shown that the 5′ isomer of AMP was specifically able to disrupt the inactive phosphorylated NR:14-3-3 complex. Using the 5′-AMP fluorescent analog trinitrophenyl-AMP, we show that there is a probable AMP-binding site on GF14ω.

The detection of interaction effects ; a report on a computer program for the selection of optimal combinations of explanatory variables /

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