Ab initio molecular dynamics - Prace Training Portal

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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.
Free energy surface of the considered Al--trimeric cluster at300 K. The geometries corresponding at the local minima (marked inred) and saddle points (blue) are reported as well.
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Ab initio molecular dynamics - Prace Training Portal

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