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Lecture Markus Reiher

Roster

WhenWhere
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
Start: 11.00
Location: FWN-Building 5113.0202
Host: J. Knoester
Telephone: +31 50 363 4369

Abstract

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.