Lecture Markus Reiher
|11 November 2004||FWN-Building 5113.0202, Nijenborgh 4, 9747 AG, Groningen|
|Speaker:||Dr. Markus Reiher|
|Affiliation:||Theoretical Chemistry, University of Bonn, Germany|
|Title:||Theory for chemistry: developments of new quantum-chemical methods for the study of molecular systems|
|Date:||Thu Nov 11, 2004|
|Telephone:||+31 50 363 4369|
While the theoretical foundations of chemistry and the molecular sciences in general have been known for long, implementations and in turn applications of quantum-chemical methods had their breakthrough within the past three decades. After having solved many of the technical problems, first-principles quantum-chemical methods are now very efficient and popular. The question is now, what are promising directions for future work?
In the talk, possibly fruitful routes shall be discussed ranging from fundamental theory to new conceptual approaches (for the interpretation of quantum-chemically obtained results) and to the purpose-driven calculation of molecular properties. Complicated electronic structures are especially found in transition metal complexes (because of electron correlation and relativity). They are thus ideal systems for evaluating existing methods and developing new ones.
|Last modified:||22 October 2012 2.31 p.m.|