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Molecular Theory and Spectroscopy

Our department is interested in fundamental science related to the activation of small molecules by transition metals in a broad sense as well as in the development and application of quantum chemical methods. The activities of the group span the three major, interrelated areas:

I.   Development of new quantum chemical methods
II.  Computational chemistry
III. Molecular spectroscopy

The leading overall motivation is to unravel reaction mechanisms of complex, transition metal catalyzed reactions at the electronic structure level. As the experimental means of addressing electronic structure involves various forms of spectroscopy, a thorough understanding of structure/spectra relationships is of paramount importance (and clearly branches into the area of material science). Furthermore, the characterization of reaction intermediates can in almost all cases only proceed through a thorough interpretation of spectra taken under transient or quench conditions.

The activation of small molecules by transition metals is of paramount importance in the active sites of metalloproteins, in homogenous and in heterogeneous catalysis. In fact, the chemistry of sustainable energy, the coming focus of the future institute involves a number of elementary reactions (for a review see ref [1]):

2 H+ + 2 e- → H2   (1)
 
2 H2O → O2 + 4 H+ + 4e-   (2)
O2 + 4 H+ + 4e- → 2 H2O   (3)
CO2 + 2H+ + 2e- → HCOOH   (4)
CH4 + 1/2 O2  → H3COH   (5)
N2 + 6H+ + 6e- → 2 NH3   (6)

 

While all of these reactions are catalyzed in a highly efficient manner by metalloproteins, the search for suitable low molecular weight catalysts represents an active area of research in all cases. In our department, we are interested in all of these reactions, the associated enzymes (in cooperation with the department of Prof. Wolfgang Lubitz), low-molecular weight catalysts with potential for large scale applications, as well as heterogeneous processes (in cooperation with the department of Prof. Robert Schlögl).

The group and project leaders who are assigned specific projects in the department are shown in Figure 2.

The overall strategy of the work involves a careful combination of theoretical and experimental techniques. Where necessary, theoretical or experimental methods will be developed in house. Furthermore, the department is involved in a large number of coordinated research programs and collaborations with scientists worldwide.
 

Frank Neese

Prof. Dr. Frank Neese

since 2018
Director, Max-Planck-Institut für Kohlenforschung
since 2013
Honorary Professor, Rheinische Friedrich-Wilhelms-Universität Bonn
2011-2017
Director, MPI for Bioanorganic Chemistry; today: MPI CEC
2008-2011
Max-Planck-Fellow, MPI for Bioanorganic Chemistry; today: MPI CEC
2006-2011
Full Professor and Chair, Theoretical Chemistry, University of Bonn
2001-2006
Staff Scientist, MPI for Bioanorganic Chemistry; today: MPI CEC (2001-2006)
2001
Habilitation Bioanorganische und Theoretische Chemie, Universität Konstanz
1997-1999
Postdoc, Stanford University (with Prof. E. I. Solomon)
1997
Ph.D. (Dr. rer. nat.), University of Konstanz (with Prof. Kroneck)
1993
Diplom (Biology), University of Konstanz (with Prof. P. Kroneck)
2017
Ceremonial Lecturer on the occasion of the 150th Anniversary of the Gesellschaft Deutscher Chemiker (GDCh) and the 125th Anniversary of the journal
2017
Ceremonial Lecturer on the occasion of the 10th anniversary of UniCat and BIG-NSE, Berlin, Germany
2017
The 27th Rudolf Brdička Memorial Lecturer at the J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic
2017
Johnston Lectureship in honor of Harold Johnston, Emory University, Atlanta, GA, USA
2017
Löwdin Lectureship, Quantum Theory Project, University of Florida, Gainesville, FL, USA
2017
Award Lecturer, William B. Tolman Award Symposium, 253rd ACS National Meeting & Exposition, San Francisco, CA, USA
2017
Ceremonial Lecturer on the occasion of "The 2017 Golden Symposium of the Lise Meitner Center for Computational Quantum Chemistry", Jerusalem, Israel
2016
"The Roger E. Miller Lecturer" on the occasion of the The 32nd Symposium on Chemical Physics at the University of Waterloo (SCP 2016), Waterloo, Canada
2016
"Conseils Solvay" Lecturer on the occasion of the 24th Solvay Conference on Chemistry – Catalysis in Chemistry and Biology, Brussels, Belgium
2016
Ceremonial Lecturer on the occasion of the awards ceremony of the Dr. Barbara Mez-Starck-Stiftung, Ulm, Germany
2016
Coulson Lectureship, University of Georgie, Athens, Georgia
2015
Member of the exclusive circle of invited guests on the occassion of the bilateral celebration of "50 years German-Israeli diplomatic relations" Symposium: "Chemistry: The Central Science" of the Leopoldina and the Israel Academy of Sciences and Humanities (IASH)
2015
"Thomson Reuters Highly Cited Researcher", listed among the worldwide top 1% cited researchers
2015
Davidson Lectureship, University of North Texas, Denton, Texas
2014
"Kohlenforschung Centennial Lectureship", Max-Planck-Institut für Kohlenforschung, Germany
2013
“Jean Perrin Reader” for the year 2013
2013
Schulich Lectureship, University of Haifa. Honorary member of the Israelian Society of Chemistry
2013
Election to the Leopoldina Nationale Akademie der Wissenschaften (Germany National Academy of Sciences)
2012
Election to the International Academy of Quantum Molecular Sciences
2010
Gottfried-Wilhelm Leibniz Award of the German Science Foundation
2010
McElvain Lecture, University of Wisconsin, Madison, USA
2009
Early Career Award of the International Society for Bioinorganic Chemistry
2008
Klung-Wilhelmy-Weberbank award for outstanding young German Chemists and Physicists
2008
First Chemist to be appointed as “Max Planck fellow” of the Max Planck Society
2007
Lise Meitner Award for "Outstanding young German Scientists" from the Minerva Supercomputing Center, Hebrew University, Jerusalem, Israel
2005
Award of the Northrhine-Westfalia Academy of Sciences for outstanding contributions of younger scientists (download speech Karl-Arnold Preis)
2005
Hellmann Award of the German Theoretical Chemistry Society for the Development and Application of new Theoretical Methods
since 2016
Member of the Editorial Board of the review book series Structure and Bonding
since 2016
Active member of the International Advisory Board for the Institute of Organic Chemistry and Biochemistry (IOCB) of the Czech Academy of Sciences, Prague
since 2016
Member of the Review Board „Physical and Theoretical Chemistry“ in the field of „General Theoretical Chemistry“ of the Deutsche Forschungsgemeinschaft (German Research Foundation, DFG)
since 2016
Member of the International Advisory Board for the Institute of Organic Chemistry and Biochemistry (IOCB) of the Czech Academy of Sciences in Prague
since 2015
Spokesperson and founder of the International Max Planck Research School on Reactive Structure Analysis for Chemical Reactions (IMPRS-RECHARGE)
since 2015
Associate Editor of the Journal Inorganic Chemistry
since 2014
Member of the GDCh-Selection Commitee for the Liebig-Denkmünze
since 2013
Leopoldina, Nationale Akademie der Wissenschaften
since 2012
International Academy of Quantum Molecular Science
since 2012
Associate Editor PhysChemChemPhys
2008-2011
Spokesperson of SFB 813
since 2007
Editorial board of J. Biol. Inorg. Chem.
since 2001
AG Theoretische Chemie (German Theoretical Chemical Society)
since 2000
Head of the Hellmann Award committee
since 2000
Deutsche Biophysikalische Gesellschaft (German Biophysical Society)
since 2000
Gesellschaft Deutscher Chemiker (German Chemical Society)
since 1995
Society for Biological Inorganic Chemistry
since 1992
International EPR Society
  • RESOLV - Cluster of Excellence 1069 - RESOLV (Ruhr Explores Solvation) - Understanding and Design of Solvent Controlled Processes (link)

Forschungsthemen

Quantum chemical method development

Quantum chemical method development

 

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