Lecture L. Visscher
|08 november 2004||FWN-Building 5118.-152, Nijenborgh 4, 9747 AG, Groningen|
|Speaker:||Dr. L. Visscher|
|Affiliation:||Department of Chemistry, VU Amsterdam|
|Title:||Accurate calculation of molecular properties|
|Date:||Mon Nov 8, 2004|
|Telephone:||+31 50 363 4369|
Ideally, computational chemistry should serve as an instrument that generates reliable predictions of molecular properties and reactivity. This is nowadays possible for small molecules that contain only light elements. For transition metals and f-elements this is not yet possible since electron correlation and relativistic effects are important and difficult to model accurately. Another challenge is the treatment of large molecules and supramolecular structure because the computational cost of electronic structure methods increases steeply with system size.
In my talk I will propose possible ways to overcome these difficulties and give examples of what has already been accomplished in recent years. I will illustrate the theory by presenting some recent applications that were done in my group.
|Laatst gewijzigd:||22 oktober 2012 14:30|