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Seminar at ICP and online – Automated particle recognition software for Raman microscopes
Instituto de Catálisis y Petroleoquímica (ICP)Summary Microplastics (MP) are a ubiquitous pollutant in the environment and have been reported in urban, rural and isolated areas across the earth. While aquatic and soil samples are broadly characterised, the analysis of aerosol samples is still an emerging field. Monitoring the abundance of MP in air samples raises the possibility to assess their human [read more]
Seminario en el ICP – Model catalysts based on reducible oxides
Instituto de Catálisis y Petroleoquímica (ICP)Miércoles 14 Diciembre 2022, 11:00 h. Salón de Actos Model catalysts are atomically defined interfaces based on a single crystal substrates and built up by adding different elements of complexity one by one The model strategy allows construction of complex catalysts in a systematic fashion, keeping atomic level control at any stage Catalytic studies on such [read more]
Seminario en el ICP – Accelerating nudged elastic band calculations
Instituto de Catálisis y Petroleoquímica (ICP)Jueves 24 noviembre 2022, 11:00 h. Aula Machine learning surrogate surfaces can be applied to significantly accelerate important activation barrier calculations The activation barriers are often calculated with the nudged elastic band ( method However, it is an expensive method that can require unfeasible many density functional theory evaluations The evaluations can be reduced with a [read more]