Browsing by Subject "Density functionals"

Now showing items 1-2 of 2

    • DFT data used in training MolE8 chemical ML models 

      Ermanis, Kristaps; Goodman, Jonathan M. (The University of Nottingham, 2021-11-09)
      =============================================================== Data for paper "MolE8: Finding DFT Potential Energy Surface Minima Values from Force-Field Optimised Organic Molecules with New Machine Learning ...

    • Molecular quantum ring formed from a pi-conjugated macrocycle 

      Judd, Chris J.; Saywell, Alex (The University of Nottingham, 2020-10-14)
      The electronic structure of a molecular quantum ring (stacks of 40-unit cyclic porphyrin polymers) is characterised via scanning tunnelling microscopy and scanning tunnelling spectroscopy. Our measurements access the ...