CORDIS Project
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This project focuses on enhancing Density Functional Theory methods to efficiently study large macromolecules. By improving the description of dispersion interactions, it aims to facilitate research in biochemistry, material science, and catalysis, impacting various applications in innovative technologies.
The goal of the proposed IEF project is to develop a novel Density Functional Theory (DFT) method, which will facilitate the very efficient investigation of large macromolecules. DFT is the most used quantum chemical method today, as it allows, at a low computational cost, to perform research at a quantum chemical level on systems containing up to thousands of atoms.
However, standard DFT only includes a poor description of dispersion interactions, which occur in systems such as peptides, DNA ba…
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