Ab initio molecular dynamics - Prace Training Portal
Ab initio molecular dynamics - Prace Training Portal
Ab initio molecular dynamics - Prace Training Portal
- No tags were found...
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
Example: Al3On reactions (Giorgio Lanzani)CV:s1: d(Al1-Al2)-d(Al1-Al3)2: root mean displacement of the atoms forming the Al-O ring(reference: ring like Al3On)Why such CV’sAlchemy – making different molecules and finding good descriptors of them(experience in Hutter’s group, especially M. Iannuzzi, has been very useful)After long (few 100’s ps) we receive very interesting and complex potentialSurface.To produce this data with distance constrains would have been impossible.