Analysis and control of transient spectra using time-dependent density functional theory.

215 p.

Personal identity. A theoretical and experimental analysis

Published as article in: Journal of Economic Methodology, 2010, vol. 17, issue 3, pages 261-275.

Synthetic scope and DFT analysis of the chiral binap-gold(I) complex-catalyzed 1,3-dipolar cycloaddition of azlactones with alkenes

he 1,3-dipolar cycloaddition between glycine-derived azlactones with maleimides is efficiently catalyzed by the dimeric chiral complex [(S-a)-Binap.AuTFA](2). The alanine-derived oxazolone only reacts with tert-butyl acrylate giving anomalous regiochemistry, which is explained and supported by Natural Resonance Theory and Nucleus Independent Chemical Shifts calculations. The origin of the high enantiodiscrimination observed with maleimides and tert-butyl acrylate is analyzed using DFT computed at M06/Lanl2dz//ONIOM(b3lyp/Lanl2dz:UFF) level. Several applications of these cycloadducts in the synthesis of new proline derivatives with a 2,5-trans-arrangement and in the preparation of complex fused polycyclic molecules are described.

Hartle's model within the general theory of perturbatiye matchings: the change in mass

Hartle's model provides the most widely used analytic framework to describe isolated compact bodies rotating slowly in equilibrium up to second order in perturbations in the context of General Relativity. Apart from some explicit assumptions, there are some implicit, like the "continuity" of the functions in the perturbed metric across the surface of the body. In this work we sketch the basics for the analysis of the second order problem using the modern theory of perturbed matchings. In particular, the result we present is that when the energy density of the fluid in the static configuration does not vanish at the boundary, one of the functions of the second order perturbation in the setting of the original work by Hartle is not continuous. This discrepancy affects the calculation of the change in mass of the rotating star with respect to the static configuration needed to keep the central energy density unchanged.