Active citizenship in the classroom : mission impossible?

Resumen basado en el de la publicaci??n

A new efficient approach to the direct restricted active space self-consistent field method

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

Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments

Multidisciplinary analysis of clinical cases: a transition towards active learning in dental education

In the past 2009/10 academic year, we took steps towards introduction of active methodologies, from a multidisciplinar approach, into a conventional lecture-based Dental Education program. We consolidated these practices in the current 2010/11 year, already within a new Bologna-adapted scheme. Transition involved (i) critical assessment of the limitations of traditional teaching (ii) identification of specific learning topics allowing for integration of contents, (iii) implementation of student-centred learning activities in old curricular plans (iv) assessment of students' satisfaction and perceived learning outcomes, (v) implementation of these changes in new Bologna-adapted curricula

Mechanism of action of cyclic antimicrobial peptides

This PhD thesis is the result of the combination of experimental and computational techniques with the aim of understanding the mechanism of action of de novo cyclic decapeptides with high antimicrobial activity. By experimental techniques the influence of the replacement of the phenylalanine for tryptophan residue in their antimicrobial activity was tested and the stability in human serum was also analyzed, in order to evaluate their potential therapeutic application as antitumor agents. On the other hand, the interaction amongst the peptide BPC194 c(KKLKKFKKLQ), the best candidate from the whole library of cyclic peptides, and a model anionic membrane was simulated. The results showed a structure-function relationship derived from the stable conformation of the peptides involved in the membrane permeabilization. As a result, a rational design was performed being BPC490 the peptide with best antimicrobial activity compared with the best active peptide from the original library.

EU-Russia energy diplomacy: The need for an active strategic partnership. EU Diplomacy Paper 4/2012, July 2012

This paper explains the conflictive and cooperative elements of energy diplomacy between the European Union (EU) and Russia. It argues that interdependence forms the underlying principle of this relationship and creates both sensitivity and vulnerability for the interdependent parties, thus carrying the sperms of both conflict and cooperation. Both sides would be negatively affected by the other side’s noncooperation within the current policy framework and the prevailing mistrust and recurring tensions can be explained by this sensitivity. However, even if both sides’ policies were adjusted, vulnerability interdependence would still prevent them from seriously reducing their energy cooperation. It is necessary then to see how EU and Russian energy diplomacy can converge and how their strategic energy partnership can be cemented.

Pose Refinement of Active Models using Forces in 3D

A new algorithm is described for refining the pose of a model of a rigid object, to conform more accurately to the image structure. Elemental 3D forces are considered to act on the model. These are derived from directional derivatives of the image local to the projected model features. The convergence properties of the algorithm is investigated and compared to a previous technique. Its use in a video sequence of a cluttered outdoor traffic scene is also illustrated and assessed.