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The aim of this descriptive study was to investigate the Self-Defining Memories (SDMs) in a large sample of 181 older adults (65–90 years; mean age = 73.0 years) and to target the relationships between their different dimensions. The sampling method was nonprobabilistic, based on voluntary participation. Participants were asked to recall three SDMs. They also completed the Mini-Mental State Examination, the Hospital Anxiety and Depression Scale, and a Self-esteem Scale. Almost half of the SDMs were specific and more than a quarter were integrated. Specificity, tension, redemption, contamination sequences, and affective response varied regarding thematic content. Specificity was positively correlated to tension whereas autobiographical reasoning was positively correlated to redemption and negatively linked to emotional response and depression. This research highlighted that identity is constituted by the main types of events that make up a life: interpersonal relationships, life-threatening events, achievement, and leisure. [ABSTRACT FROM AUTHOR]

Little research has examined changes in personal identity over different periods of adult development. The aim of the present cross-sectional study was to target these changes through the characterization of the main dimensions in self-defining memories (SDMs; thematic content, specificity, integrative meaning, tension, contamination/redemption, and emotion) and their interactions. Our final sample was composed of 652 healthy French adults aged from 18 to 97 years, divided into four age groups: young adults (n = 163, M = 23.7 years), middle-aged adults (n = 135, M = 44.0 years), young-old adults (n = 178, M = 64.5 years), and old-old adults (n = 176, M = 79.6 years). Participants were asked to recollect three SDMs. A similar pattern of thematic content was observed throughout adulthood, except for relationship narratives were more frequent in the two younger groups. The findings highlighted that specific and integrated SDMs decreased with age and that tension and contaminative sequences were the most frequent in young adults. Redemptive memories did not significantly differ whatever the age of participants. No clear positivity effect was observed with aging. Finally, an analysis of the correlations among the main SDMs' dimensions showed that specificity correlated positively with tension in young adults and integrative meaning with redemption in young and middle-aged participants. We found no significant correlation between specificity and integration in any age group. For the first time, this study sheds new light on lifelong identity adjustments. Public Significance Statement: The current study explored the development of personal identity through the comparison of four French age groups of adults: young, middle-aged, young-old, and old-old. It provides insights into a few developmental trends of the self. Thus, we found that some characteristics of memories supporting the sense of identity and called self-defining memories are differently influenced by age. [ABSTRACT FROM AUTHOR]

The stereochemistry of free radical-mediated 5-exo-trig cyclizations incorporating various allylic substituents is analyzed correlated using ab initio approaches. The product ratio predicts a very high level of stereocontrol and the precursors bearing a hydroxy group provides the cis-cis stereochemistry, whereas the minor product corresponds to the trans-cis stereomer.

Ab initio calculations along with vibrational circular dichroism (VCD) were used for studying the conformations of a quinoline-derived oligoamide having a terminal chiral residue. The study shows that the dimer fragment is not sufficient to obtain valuable information on the conformation of this aromatic oligoamide foldamer.

In this paper, two information-based functions are employed as a real space measure of the Fermi and Coulomb holes for same-spin electrons. The first one is the information content of the Exchange-Correlation hole, calculated from the Kullback-Leibler divergence of the same-spin conditional pair density respect to the marginal probability (). As reported previously, , can be used to reveal the regions of the space associated to the classical electron pair model. Here, correlated wave-functions, such as CISD, MP2, and CCSD, are considered for the calculation of . This is achieved by introducing an approximated method based on employing natural orbitals and their occupancy numbers. In addition to , in this work we propose a measure of the information content of the same-spin correlation hole, which is computed in terms of the Kullback-Leibler divergence of a correlated same-spin conditional pair density respect to the uncorrelated Hartree-Fock pair density (). The proposed methodology is discussed in the light of the result derived from noble gas atoms, the molecule and some non-covalently bonded systems. [ABSTRACT FROM AUTHOR]

Quantum-chemical calculations are performed at the semiempirical Valence-Bond/Hartree-Fock level on model 1D aggregates to assess the electronic structure at pentacene/C60 heterojunctions. We show that the asymmetry of the electrostatic potential at the interface profoundly impacts the energy landscape explored by the charges, as they move away from the interface. Depending on the orientation of the pentacene molecules with respect to the interface, electrostatic effects may favor either the charge recombination or separation process. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]

A semi-empirical valence bond/Hartree–Fock (VB/HF) method is developed to calculate one- and two-electron interactions between molecular fragments in conducting supramolecular stacks. This fragment orbital-based formalism allows for consistent extraction of an effective Hamiltonian defined as a “frontier orbital” model. This Hamiltonian quantitatively describes transfer and electrostatic interactions between conducting electrons, while reducing the active space so dramatically that the electronic eigenstates of very large systems may be investigated. The capabilities of the VB/HF method are illustrated on two different supramolecular stacks involving a π–π interacting fragment. In the first part of this study, the framework of the VB/HF method is used to evaluate the relative magnitude of the electronic interactions between conduction electrons in organic conductors and superconductors derived from Bechgaard salts. In the second part of this study, the VB/HF formalism is extended to derive an effective model for conduction holes along doped DNA double strands. Transferable intra- and intersite parameters were first evaluated from VB/HF calculations carried out on nucleoside pairs. From this interaction databank, the effective Hamiltonian of any type of nucleoside sequence can be defined. The thermalized charge distribution for a single hole delocalized along a DNA sequence containing 240 Watson–Crick pairs is then calculated and compared with the experimental yields of damage revealed by photocleavage experiments. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 [ABSTRACT FROM AUTHOR]