Search Results for Density functionals.

Effects of manganese promotion on reactants and intermediates of Fischer Tropsch Synthesis on a model cobalt surface-a Density Functional Theory investigation

A computational study on the structures of protonated peptides

Mapping of the electronic structure of metalloproteins onto multi-orbital anderson model using the density functional theory

Protein-enzyme reaction followed by vibrational spectroscopy and dft (density functional theory) characterization