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2017 activities poster available here

The 2017 ZCAM program is ready

The 2016 ZCAM program is now finished!

Reunión de Usuarios y Desarrolladores de Métodos de Simulación de Aragón

Theoretical Solid State Chemistry: theory, modelling, and simulation

Prof. Cristina Díaz, Universidad Autónoma de Madrid
Prof. Pablo García Fernández, Universidad de Cantabria
Prof. Antonio Márquez, Universidad de Sevilla

DATE OF EVENT : 25/04/2016       DURATION : 5 day(s)

LOCATION : ZCAM Campus Actur C/ Mariano Esquillor s/n Edificio I+D 50018 Zaragoza
URL : http://www.cecam.org/workshop-1308.html


SUMMARY :

The tutorial will cover the fundamentals and the practical use of state-of-the-art codes for the calculation of the electronic structure of bulk solids, surfaces, and defects and impurities in solids. This includes applications in thermodynamical properties, phase transitions, temperature and pressure effects, magnetic and spectroscopic properties, and surface properties including reactivity of and at surfaces. The influence of structural vacancies both in bulk and at surfaces will be addressed as an important topic influencing in a significant way the properties of different materials. The chemical reactivity of surfaces will be the subject of one of the lectures of the course, with a full discussion of different aspects of the modelling of the CO oxidation in a Y-doped TiO2 supported gold nanoparticles catalyst.