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    • Validation study of ReaxFF-optimized geometries in ruthenium compounds 

      Ayala Ortega, Mauricio (The University of Bergen, 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 ...
      Master thesis