Students demonstrate their knowledge and understanding of the facts by applying concepts, principles and theories related to Theoretical Chemistry and Computational Modeling.
Broaden and/or acquire knowledge of the basic methods of Quantum Chemistry and critically evaluate its applicability.
Acquire a global vision of the various applications of the Theoretical Chemistry and modelling in the fields of Chemistry, Biochemistry, Materials Science, Astrophysics and catalysis.
This includes the theoretical and practical fundamentals of computational techniques with which the morphological, structural and electronic structure of a compound can be analyuzed and adequately interpret the results.
This handles the main sources of scientific information, being able to find relevant information on internet, in bibliographic databases and in the critical reading of scientific papers.
Students are capable of making a contribution through original research that extends the frontiers of knowledge in chemistry simulation, developing a substantial corpus, which deserves, at least in part, the publication to be referenced on a national level.
Students publicly presents the results of an investigation, communicate the findings to a specialized tribunal, people or organization and debate these aspects with its members, expressing themselves with adequate scientific and social language that is egalitarian and non-sexist.
Students must be able to communicate orally in a foreign language, in various contexts of everyday life. Both oral expression as written is consistent, clear, egalitarian and non-sexist.
Students understand the basis of statistical mechanics, formulated from collectivities
Know how to calculate partition functions and applies quantum and classical statistics to ideal systems of interest in chemistry.
Students have the necessary mathematical basis for the correct treatment of symmetry in atoms, molecules and solids, with emphasis on possible applications.
Students are familiar with the fundamental postulates of quantum mechanics which are necessary for a good understanding of the most commonly used methods in quantum chemistry.
Students manage the most common programming techniques in physics and in chemistry and are familiar with the essential calculation tools in these areas.
Students are able to develop efficient programs in Fortran with the objective of using these tools in their daily work.
Understand the basic principles of ab initio methodologies and density functional theory.
Students are able to discern between different existing methods and how to select the most suitable one for each problem.
Students understand and manage the mathematical tools required for the development of theoretical chemistry in its fundamental aspects and applications.
Know theories and calculation methods associated with kinetic processes and critically evaluate their applicability to the calculation of rate constants.
Students are familiar with the computational techniques which, based on mechanics and molecular dynamics, are the basis for the design of molecules of interest in fields such as Pharmacology, petrochemistry, etc.
Know and critically evaluate the applicability of advanced methods of quantum chemistry to quasi degenerate systems, such as systems with transition metals or excited states (spectroscopy and reactivity).
Know the theories and calculation methods for the study of solids and surfaces; critical evaluation of their applicability to problems of catalysis, magnetism, conductivity, etc.
Know the existence of advanced computational techniques such as: channelling of instructions and data, superscalar and multiscalar processors, chain reactions, parallel platforms etc.