65 datasets found

This dataset houses a research poster and its poster abstract. The set of documents was first presented at the doctoral days organized by the Doctoral Committee of the...

This dataset houses simulation data for “SCC-DFTB/MD simulation: guanine-TiO2 adsorption model.” This set of simulations is a continuation of the set used in the related...

This dataset houses Replication Data for: Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study. The dataset shares the DFTB-level...

This dataset houses Replication Data for: Adsorption of guanine on oxygen-deficient TiO2 surface: A combined MD-DFTB/DFT strategy. The dataset shares the DFT-level computational...

This dataset provides the script used to generate combinatorial sequences of amino acids as well as the resulting list of sequences. Also, it provides the starting points to run...