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Molekulare Theorie und Spektroskopie

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

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

RESOLV - Exzellenzcluster 1069 RESOLV (Ruhr Explores Solvation) - Verständnis und Design lösungsmittelabhängiger Prozesse (Link)


Quantum chemical method development

Quantum chemical method development

In our group, the large-scale quantum chemistry program ORCA is developed. ORCA is a highly-efficient, flexible and user friendly quantum chemistry program that is intensely used by a quickly growing user community of about 15,000 researchers worldwide. Its features are fully described elsewhere[2].

ORCA features all common standard functionality involving density functional theory (DFT), correlated single- (CCSD(T)) and multireference (MR-CI, SORCI, NEVPT2) ab initio wavefunction  methods, as well as semi-empirical methods. ORCA is particularly well suited for the calculation of molecular spectra and is widely used by spectroscopists in various areas of research ranging from solid state chemistry to pharmacology.

One obvious goal of the theoretical method development is to enhance the efficiency and accuracy of theoretical methods and thereby push the boundaries of what is possible with computational chemistry. In recent years, a particular focus has been the development and application of low-order scaling electron correlation methods. This has led to the domain-based local pair natural orbital (DLPNO) family of methods that we regard as ‘breakthrough’ technology in the application of ab initio quantum mechanics to chemistry.[3] In a nutshell, DLPNO methods recover about 99.9% of the canonical correlation energy but the computational effort scales linearly with system size and with a sufficiently low prefactor to treat molecules with hundreds of atoms on standard hardware.

The DLPNO family presently spans DLPNO-MP2[3f] and DLPNO-CCSD(T)[3a, 3h, 3i] in the single-reference case as well as DLPNO-NEVPT2 and DLPNO-Mk-MRCC in the multireference case. DLPNO is based on the powerful concept of SparseMaps that we have developed in order to simplify the complex task of implementing high-level, linear scaling quantum chemical methods.[3f] Methods have been developed for closed-[3a, 3h, 3i]  and open-[4] shell systems, molecular properties,[3e] excited states[3d] and explicit correlation.[3b]

While the single-reference problem appears to be well under control based on the DLPNO concepts, much more work remains to be done in the multi-reference case. The latter methods are instrumental to treat complicated multiplet problems, bond breaking phenomena and magnetic properties. We have intensely worked on several aspects of this very challenging problem. First of all, DLPNO concepts have been used to achieve a linear scaling DLPNO-NEVPT2 method that provides 99.9% of the correlation energy reliably. Starting from there, several new developments are: a) the ability to treat much larger reference spaces with fifty and more orbitals using the new iterative configuration expansion (ICE-CI) algorithm (a variant of the CIPSI method[5]), b) a differential correlation dressed CAS (DCD-CAS) method to address the limitations of the internal contraction scheme, c) internally contracted multi-reference configuration interaction (FIC-MRCI)[6] and coupled cluster (FIC-MRCC) approaches to achieve higher accuracy than NEVPT2. d) a smoother approach to the one-particle basis set limit using explicit correlation and e) the incorporation of relativistic effects using quasi-degenerate perturbation theory.

These challenging developments are greatly aided by new technology to directly and automatically implement complex theories using an automatic code generator (ORCA-AGE) that reduces development times from years to days.[7]




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