Blar i Bergen Open Research Archive på forfatter "Ayala Ortega, Mauricio"
-
Validation study of ReaxFF-optimized geometries in ruthenium compounds
Ayala Ortega, Mauricio (Master thesis, 2014-03-14)The present thesis, describes a validation study of ReaxFF-optimized geometries, through statistical tools (i) weighted root mean square of distances and (ii) interatomic distances having as reference 786 X-ray and 11 DFT ...