Una manera de introducir el concepto de orbital : oxidación del anhídrido sulfuroso.

Notas sobre como introducir a los alumnos en la geometría de las moléculas mediante la observación directa, utilizando globos para visualizar los orbitales atómicos en las clases de química.

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP results show considerable improvement with respect to previous potentials, like VWN or BP86, at least for the carbon, nitrogen, oxygen, and fluorine chemical shifts. Furthermore, a few NMR calculations carried out on third period atoms (S, P, and Cl) improved when using the SAOP potential

Gradient-based reinforcement learning techniques for underwater robotics behavior learning

Darrerament, l'interès pel desenvolupament d'aplicacions amb robots submarins autònoms (AUV) ha crescut de forma considerable. Els AUVs són atractius gràcies al seu tamany i el fet que no necessiten un operador humà per pilotar-los. Tot i això, és impossible comparar, en termes d'eficiència i flexibilitat, l'habilitat d'un pilot humà amb les escasses capacitats operatives que ofereixen els AUVs actuals. L'utilització de AUVs per cobrir grans àrees implica resoldre problemes complexos, especialment si es desitja que el nostre robot reaccioni en temps real a canvis sobtats en les condicions de treball. Per aquestes raons, el desenvolupament de sistemes de control autònom amb l'objectiu de millorar aquestes capacitats ha esdevingut una prioritat. Aquesta tesi tracta sobre el problema de la presa de decisions utilizant AUVs. El treball presentat es centra en l'estudi, disseny i aplicació de comportaments per a AUVs utilitzant tècniques d'aprenentatge per reforç (RL). La contribució principal d'aquesta tesi consisteix en l'aplicació de diverses tècniques de RL per tal de millorar l'autonomia dels robots submarins, amb l'objectiu final de demostrar la viabilitat d'aquests algoritmes per aprendre tasques submarines autònomes en temps real. En RL, el robot intenta maximitzar un reforç escalar obtingut com a conseqüència de la seva interacció amb l'entorn. L'objectiu és trobar una política òptima que relaciona tots els estats possibles amb les accions a executar per a cada estat que maximitzen la suma de reforços totals. Així, aquesta tesi investiga principalment dues tipologies d'algoritmes basats en RL: mètodes basats en funcions de valor (VF) i mètodes basats en el gradient (PG). Els resultats experimentals finals mostren el robot submarí Ictineu en una tasca autònoma real de seguiment de cables submarins. Per portar-la a terme, s'ha dissenyat un algoritme anomenat mètode d'Actor i Crític (AC), fruit de la fusió de mètodes VF amb tècniques de PG.

Stress-induced changes in the Schizosaccharomyces pombe proteome using two-dimensional difference gel electrophoresis, mass spectrometry and a novel integrated robotics platform

Robotic and manual methods have been used to obtain identification of significantly changing proteins regulated when Schizosaccharomyces pombe is exposed to oxidative stress. Differently treated S. pombe cells were lysed, labelled with CyDye and analysed by two-dimensional difference gel electrophoresis. Gel images analysed off-line, using the DeCyder image analysis software [GE Healthcare, Amersham, UK] allowed selection of significantly regulated proteins. Proteins displaying differential expression were excised robotically for manual digestion and identified by matrix-assisted laser desorption/ionisation - mass spectrometry (MALDI-MS). Additionally the same set of proteins displaying differential expression were automatically cut and digested using a prototype robotic platform. Automated MALDI-MS, peak label assignment and database searching were utilised to identify as many proteins as possible. The results achieved by the robotic system were compared to manual methods. The identification of all significantly altered proteins provides an annotated peroxide stress-related proteome that can be used as a base resource against which other stress-induced proteomic changes can be compared.

Stress-induced changes in the Schizosaccharomyces pombe proteome using two-dimensional difference gel electrophoresis, mass spectrometry and a novel integrated robotics platform

Robotic and manual methods have been used to obtain identification of significantly changing proteins regulated when Schizosaccharomyces pombe is exposed to oxidative stress. Differently treated S. pombe cells were lysed, labelled with CyDye (TM) and analysed by two-dimensional difference gel. electrophoresis. Gel images analysed off-line, using the DeCyder (TM) image analysis software [GE Healthcare, Amersham, UK] allowed selection of significantly regulated proteins. Proteins displaying differential expression were excised robotically for manual digestion and identified by matrix-assisted laser desorption/ionisation - mass spectrometry (MALDI-MS). Additionally the same set of proteins displaying differential expression were automatically cut and digested using a prototype robotic platform. Automated MALDI-MS, peak label assignment and database searching were utilised to identify as many proteins as possible. The results achieved by the robotic system were compared to manual methods. The identification of all significantly altered proteins provides an annotated peroxide stress-related proteome that can be used as a base resource against which other stress-induced proteomic changes can be compared.

What is networked robotics?

Networked Robotics is an area that straddles robotics and network technology. A robot system controlled via the WWW exploits the Internet network and hence is one realisation of networked robotics. A set of field robots that exploit wireless networks to share and distribute tasks might also be considered an exemplar of networked robotics. But isn't this just an exemplar of distributed robotics? And if so, what does networked robotics bring to the 'robotics' table? These are questions and issues addressed in this paper. The paper will propose that networks are at once both enabling and constraining to robotics. They enlarge the scope of the robotics discipline yet introduce challenges that must be overcome if that potential is to be fully realized. In short, when the network becomes a design issue - normally when performance of the system is at a premium - networked robotics is at play.