A new multireference perturbation approach has been developed for the recently proposed AP1roG scheme, a computationally facile parametrization of an antisymmetric product of nonorthogonal geminals. This perturbation theory of second-order closely follows the biorthogonal treatment from multiconfiguration perturbation theory as introduced by Surján et al., but makes use of the additional featur...

Background: Dissociation is a symptom that can be related to traumatic childhood events. Dissociation in some cases is categorized in a distinct subgroup from other psychiatric disorders. Objective: The purpose of this study was to investigate the prevalence of dissociative experiences in patients who have attempted suicide and who have referred to an eme...

A quantum-dynamical analysis of exciton dissociation at polymer heterojunctions is presented, using a hierarchical electron-phonon model parametrized for three electronic states and 28 vibrational modes. Two representative interfacial configurations are considered, both of which exhibit an ultrafast exciton decay. The efficiency of the process depends critically on the presence of intermediate ...

We present a learn by example system being developed in the University of Aveiro. This system uses the software platform, PeA, of the project PmatE, which provides a way to store and run our example questions (more precisely question generator models). Several PeA models for the course “Cálculo III” (calculus with several variables), have been produced recently. The contents of the course is di...

This report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic terms). It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to pro...

The authors present partial-ion-yield experiments on the methyl chloride molecule excited in the vicinity of the Cl2p and C1s inner shells. A large number of fragments, cations produced by dissociation or recombination processes, as well as anionic species, have been detected. Although the spectra exhibit different intensity distributions depending on the core-excited atom, general observations...

In the last decade, research on error and conflict processing has become one of the most influential research areas in the domain of cognitive control. There is now converging evidence that a specific part of the posterior frontomedian cortex (pFMC), the rostral cingulate zone (RCZ), is crucially involved in the processing of errors and conflict. However, error-related research has focused prim...

Vertical phase separation of the donor and the acceptor in organic bulk heterojunction solar cells is crucial to improve the exciton dissociation and charge transport efficiencies. This is because whilst the exciton diffusion length is limited, the organic film must be thick enough to absorb sufficient light. However, it is still a challenge to control the phase separation of a binary blend in ...