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4 zoekresultaten voor “density functional theory” in de Publieke website

• Computational electrocatalysis Onderzoeksoutput

  This dissertation focused on computational methods based on first principles calculations using the Density Functional Theory (DFT) framework. Emphasis was laid on affordable methods that can provide a tradeoff between computational expense and accuracy.

• Highly Accurate Simulations and Benchmarking of Molecule-Surface Reactions Onderzoeksoutput

  Heterogeneous catalyzed processes are highly significant to the chemical industry. Dissociative chemisorption (DC) of molecules on surfaces is always considered as a step with a high degree of rate control for heterogeneous catalysis.

• Accurate modeling of the dynamics of dissociative chemisorption on metal surfaces Onderzoeksoutput

  Fundamental understanding of molecular reactions on metal surfaces is important for improving heterogeneous catalysis.

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  Francesco Buda Universitair hoofddocent

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