VIRTUAL

Thursday, December 2nd    2021

3:45 – 4:45 pm (MT)

WEBEX

  

Speaker:  Prof. Dr. Frank Neese

Director, Max-Planck-Institut für Kohlenforschung

 

 

“Quantum Chemical Approaches to the electronic structure and spectroscopy of open shell d- and f-elements with ORCA”

 

 

Abstract: 

Open shell d- and f-element compounds are notoriously difficult to treat with quantum chemistry, in particular when these are part of an extended system (solid, surface or macromolecule). The approaches that we have been pursuing over the past several decades are based on high-level, wavefunction based approaches rather than density functional theory. To treat extended systems, we follow an embedding strategy. While not without limitations, there have been a significant number of successful applications that demonstrate the potential of this strategy. In the talk, I will provide an introduction and overview over the methods available and ORCA and provide selected application examples. 

 

Bio:

Born 13.12.1967 in Wiesbaden. From 1987 - 1993 studies of biology (Diploma 1993); 1997 Promotion at University of Konstanz. 1997 - 1999 Postdoctoral Fellow at the Stanford University (California, USA); 1999 - 2001 Habilitation (Bioinorganic und theoretical chemistry) at the University of Konstanz; 2001 - 2006 group leader at the Max Planck Institute for radiation chemistry (since 2003 Max Planck Institute for Bioinorganic Chemistry); 2006 - 2011 Full Professor and Chair of Theoretical Chemistry at the University of Bonn. In addition from 2008 - 2011 Fellow of the Max Planck Society and since 2011 Director und Scientific Member at the Max Planck Institute for for Chemical Energy Conversion. Since 2013 Honorary Professor at the Rheinische Friedrich-Wilhelms-Universität of Bonn. As from 1st January 2018 he is Director und Scientific Member at the Max-Planck-Institut für Kohlenforschung.

His research interest includes computation of electronic structures of molecules and he is lead author of the ORCA quantum chemistry computer program. Neese was awarded the Gottfried Wilhelm Leibniz Prize in 2010. He is a member of the International Academy of Quantum Molecular Science.

https://www.kofo.mpg.de/en/research/molecular-theory-and-spectroscopy