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Theoretical Chemistry

Our central field of research is Theoretical and Computational Chemistry, in particular Quantum Chemistry. We focus on theoretical developments that extend the scope of computational methodology, especially for large molecules, and we apply theoretical methods to study specific chemical problems, mostly in close cooperation with experimental partners. The activities of the group cover a broad methodological spectrum:

  • ab initio methods
  • density functional theory
  • semiempirical methods
  • combined quantum mechanical/molecular mechanical methods

Recent applications from these areas address the rovibrational spectra of small molecules, catalytic reactions of transition metal compounds, excited-state dynamics, and enzymatic reactions. They thus range from accurate calculations on small molecules to the approximate modeling of very complex systems with thousands of atoms.

Walter Thiel

Prof. Dr. Walter Thiel

since 2001
Honorary Professor, Universität Düsseldorf
since 1999
Director, Max-Planck-Institut für Kohlenforschung
Full Professor, Universität Zürich
Visiting Professor, University of California at Berkeley
Associate Professor, Universität Wuppertal
Habilitation, Universität Marburg
Postdoctoral fellow, University of Texas at Austin (M.J.S. Dewar)
Doctoral studies, Universität Marburg (A. Schweig)
Chemistry studies, Universität Marburg
Born in Treysa/Germany
Robert Bunsen Lecture, Deutsche Bunsengesellschaft
ERC Advanced Grant, European Research Council
Liebig Medal, German Chemical Society
Member, Nordrhein-Westfälische Akademie der Wissenschaften
Member, International Academy of Quantum Molecular Sciences
Member, Deutsche Akademie der Naturforscher Leopoldina
Schrödinger Medal, World Association of Theoretical Chemists
Förderpreis, Alfried-Krupp Stiftung
Heisenberg Fellowship, Deutsche Forschungsgemeinschaft
Liebig Fellowship, Verband der Chemischen Industrie
Managing Director, Max-Planck-Institut für Kohlenforschung
since 2013
Member of the Scientific Advisory Board, Institute of Chemical Research of Catalonia, Tarragona, Spain
Member of the Board of Governors, German Chemical Society
Editorial Advisory Board, Accounts of Chemical Research
Editorial Advisory Board, ACS Catalysis
since 2011
President, World Association of Theoretical and Computational Chemists
Member of the International Advisory Board, Institute of Organic Chemistry and Biochemistry, Prague, Czech Republic
Chairman, Gordon Conference on Computational Chemistry
since 2009
Member of the International Advisory Board, State Key Laboratory of Physical Chemistry (PCOSS), Xiamen, China
since 2008
Associate Editor, WIRES: Computational Molecular Sciences
Member of the Kuratorium, Angewandte Chemie
Chairman, BAR Committee of the Max Planck Society
Managing Director, Max-Planck-Institut für Kohlenforschung
since 2004
Member of the Scientific Advisory Board, Lise-Meitner Minerva Center for Quantum Chemistry, Jerusalem/Haifa, Israel
Member, Ständiger Ausschuss der Bunsengesellschaft
Section Editor, Encyclopedia of Computational Chemistry
Chairman, Arbeitsgemeinschaft Theoretische Chemie
Member of the Steering Committee, Bavarian Supercomputer Center
Member of the Review Board, Deutsche Forschungsgemeinschaft
since 1998
Advisory Editor, Journal of Computational Chemistry
Advisory Editor, Theoretical Chemistry Accounts
Speaker, DFG-Forschergruppe: Reaktive Moleküle
Member of the Board, Institut für Angewandte Informatik, Wuppertal

Research Topics

Ab initio Methods
Ab initio Methods

Ab initio Methods

We compute vibration-rotation spectra of small molecules with high accuracy using correlated ab initio methods with large basis sets. In our past research in this area, coupled cluster CCSD(T) calculations were combined with second-order rovibrational perturbation theory to predict the spectroscopic constants of small reactive molecules, with sufficient accuracy to guide their spectroscopic identification and to assist in the analysis of their high-resolution vibration-rotation spectra. More recently, we have developed and implemented a general variational treatment of nuclear motion that allows the prediction of rovibrational energies and intensities not only for semirigid molecules, but also for molecules with large amplitude motion and for high rotational excitation. The variational calculations are based on accurate ab initio potential energy surfaces and dipole moment surfaces obtained at the coupled cluster level. Recent applications include the computation of complete rovibrational line lists for ammonia, the explanation of the unexpected intensity anomalies observed for oxadisulfane (HSOH), and purely theoretical predictions for thioformaldehyde with wavenumber accuracy. In the realm of electronic spectroscopy, we use high-level ab initio methods to provide theoretical benchmark data for the electronically excited states of representative organic chromophores.

Density functional theory
Density functional theory

Density functional theory

We use density functional methods in studies of transition metal compounds to understand and predict their properties, with special emphasis on their electronic structure and catalytic reactivity. Much of the work on homogeneous catalysis involves a close collaboration with the experimental groups at our Institute and aims at a detailed mechanistic understanding of the reactions studied experimentally.

Such DFT applications include studies of:

* the mechanism of Ru-catalyzed olefin metathesis
* the stereochemistry of zirconocene-catalyzed olefin polymerization
* the activation of precatalysts in Pt- and Ru-catalyzed hydrosilylation
* the enantioselectivity of Rh-catalyzed hydrogenation
* the mechanism of Pd-catalyzed cross coupling reactions
* the origin of selectivity in Pd-catalyzed allylic alkylation reactions
* the electronic structure and spectra of iron-corrole complexes
* the electronic structure of carbon(0) and nitrogen(I) coordination compounds

DFT methods are also used as QM components in QM/MM investigations of enzymatic reactions.

Semiempirical methods
Semiempirical methods

Semiempirical methods

This long-term project aims at the development of improved semiempirical quantum-chemical methods that can be employed to study ever larger molecules with useful accuracy. This includes the development of more efficient algorithms and computer programs. Applications are usually motivated by requests from experimental partners or by topical chemical problems, but they also serve to explore the limits of new methods and codes.

Methodological activities include:

  • the incorporation of orthogonalization corrections at the NDDO level
  • the parameterization of the resulting OM approaches
  • the implementation of the GUGACI method in a semiempirical context
  • the implementation of semiempirical linear scaling techniques
  • the derivation and implementation of analytic derivatives
  • the use of genetic algorithms for semiempirical parameterizations
  • the implementation of surface hopping molecular dynamics

In the past, we have applied semiempirical MNDO-type methods extensively to study the properties of fullerenes. Our emphasis has now shifted towards the investigation of the photochemistry of large organic chromophores at the OM2/GUGACI level using both static calculations and surface hopping simulations. Target systems include the nucleobases in the gas phase, in aqueous solution, and in DNA oligomers as well as fluorescent proteins, molecular motors, photochemical switches, and retinal models. In addition, semiempirical methods are used in QM/MM molecular dynamics simulations of enzymatic reactions.

Combined quantum mechanical/molecular mechanical methods (QM/MM)
Combined quantum mechanical/molecular mechanical methods (QM/MM)

Combined quantum mechanical/molecular mechanical methods (QM/MM)

This research focuses on hybrid approaches for large systems where the active center is treated by an appropriate quantum mechanical method, and the environment by a classical force field. It involves considerable method and code development. The QM/MM approach allows a specific modeling of complex systems such that most of the computational effort is spent on the chemically important part. Current applications primarily address biocatalysis and aim at a better understanding of enzymatic reactions including the role of the protein environment.

Methodological advances include:

  • the definition of suitable QM/MM coupling schemes (embedding)
  • the use of accurate correlated ab initio methods as QM component
  • the use of polarizable Drude-type force fields as MM component
  • the development of special techniques for QM/MM geometry optimizations
  • the implementation of methods for QM/MM free-energy calculations
  • the development of three-layer QM/MM/continuum treatments
  • the extension of QM/MM methodology to electronically excited states
  • the implementation of QM/MM-based quantum refinement for X-ray analysis
  • the development of a modular QM/MM software environment (ChemShell)

While the QM/MM technology can be applied to many complex systems, we are most interested in enzymatic reactions. Recent investigations at different QM/MM levels address biocatalysis by heme enzymes (e.g., cytochrome P450), molybdopterin enzymes (e.g., xanthine oxidase), cystein proteases, fluorinases, lipases, chorismate mutase, p-hydroxybenzoate hydroxylase, and cyclohexanone monooxygenase. In addition, we also perform QM/MM studies on the spectroscopic properties of proteins, for examples on the Raman spectra of phycocyanin, the NMR spectra of vanadium-containing haloperoxidases, and the electronic spectra of fluorescent proteins. Surface hopping QM/MM simulations allow us to explore the excited-state dynamics of chromophores embedded in an environment.



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