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.
Prof. Dr. Walter Thiel (Emeritus)
- since 2001
- Honorary Professor, Universität Düsseldorf
- since 1999
- Director, Max-Planck-Institut für Kohlenforschung
- 1992–1999
- Full Professor, Universität Zürich
- 1987
- Visiting Professor, University of California at Berkeley
- 1983–1992
- Associate Professor, Universität Wuppertal
- 1981
- Habilitation, Universität Marburg
- 1973–1975
- Postdoctoral fellow, University of Texas at Austin (M.J.S. Dewar)
- 1971–1973
- Doctoral studies, Universität Marburg (A. Schweig)
- 1966–1971
- Chemistry studies, Universität Marburg
- 1949
- Born in Treysa/Germany
- 2017
- Kolos Medal, Polish Chemical Society
- 2014
- Robert Bunsen Lecture, Deutsche Bunsengesellschaft
- 2013
- ERC Advanced Grant, European Research Council
- 2012
- Liebig Medal, German Chemical Society
- 2008
- Member, Nordrhein-Westfälische Akademie der Wissenschaften
- 2007
- Member, International Academy of Quantum Molecular Sciences
- 2007
- Member, Deutsche Akademie der Naturforscher Leopoldina
- 2002
- Schrödinger Medal, World Association of Theoretical Chemists
- 1988
- Förderpreis, Alfried-Krupp Stiftung
- 1982
- Heisenberg Fellowship, Deutsche Forschungsgemeinschaft
- 1975
- Liebig Fellowship, Verband der Chemischen Industrie
- 2015
- Managing Director, Max-Planck-Institut für Kohlenforschung
- since 2013
- Member of the Scientific Advisory Board, Institute of Chemical Research of Catalonia, Tarragona, Spain
- 2012-2015
- Member of the Board of Governors, German Chemical Society
- 2012–2014
- Editorial Advisory Board, Accounts of Chemical Research
- 2012–2013
- Editorial Advisory Board, ACS Catalysis
- 2011-2017
- President, World Association of Theoretical and Computational Chemists
- 2011–2014
- Member of the International Advisory Board, Institute of Organic Chemistry and Biochemistry, Prague, Czech Republic
- 2010
- 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
- 2006–2013
- Member of the Kuratorium, Angewandte Chemie
- 2006–2012
- Chairman, BAR Committee of the Max Planck Society
- 2006–2008
- Managing Director, Max-Planck-Institut für Kohlenforschung
- 2004-2017
- Member of the Scientific Advisory Board, Lise-Meitner Minerva Center for Quantum Chemistry, Jerusalem/Haifa, Israel
- 2004–2007
- Member, Ständiger Ausschuss der Bunsengesellschaft
- 2002–2008
- Section Editor, Encyclopedia of Computational Chemistry
- 2001–2005
- Chairman, Arbeitsgemeinschaft Theoretische Chemie
- 2000–2006
- Member of the Steering Committee, Bavarian Supercomputer Center
- 2000–2008
- Member of the Review Board, Deutsche Forschungsgemeinschaft
- since 1998
- Advisory Editor, Journal of Computational Chemistry
- 1997–2014
- Advisory Editor, Theoretical Chemistry Accounts
- 1990–1992
- Speaker, DFG-Forschergruppe: Reaktive Moleküle
- 1986–1992
- Member of the Board, Institut für Angewandte Informatik, Wuppertal
Research Topics
- Ab initio Methods
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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
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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 compoundsDFT methods are also used as QM components in QM/MM investigations of enzymatic reactions.
- Semiempirical methods
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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)
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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.
Research Reports
- Research Report 2014 - 2016
- Research Report 2011 - 2013
- Research Report 2008 - 2010
- Research Report 2005 - 2007
- Research Report 2002 - 2004
Photos
Staff
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Dr. Barbatti, Mario
Apr 10 – Aug 15 Group Leader
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Boulanger, Eliot
Sep 10 – Dec 14 PhD Student; Jan 14 – Mar 14 Post-doc
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Bravo Rodriguez, Kenny
Oct 10 – Jun 15 PhD Student; Jul 15 – Jun 17 Post-doc (Sánchez-García Group)
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Dr. Cheng, Gui-Juan
Sep 15 – Dec 17 Post-doc
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Dr. Cui, Ganglong
Apr 11 – May 14 Post-doc
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Dr. Dral, Pavlo
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Dr. Escorcia, Andrés
Oct 15 – Jul 17 Post-doc
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Dr. Escudero Masa, Daniel
Nov 11 – Oct 14 Post-doc
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Dr. Fazzi, Daniele
May 13 – Sep 17 Post-doc
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Dr. Gámez Martinez, José Antonio
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Dr. Ganguly, Abir
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Dr. Gao, Xing
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Gomez, Hansel
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Dr. Gopinadhanpillai, Gopakumar
Oct 10 – Sep 13 Post-doc
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Dr. Götze, Jan Philipp
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Hare, Stephanie
Sep 16 – Feb 17 Visiting PhD Student
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Dr. Heyden, Matthias
Jan 14 – Sep 17 Independent Group Leader (RESOLV)
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Karasulu, Bora
Oct 10 – Dec 14 PhD Student
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Dr. König, Gerhard
Dec 15 – Mar 17 Post-doc
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Dr. Korth, Martin
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Dr. Lan, Zhenggang
Mar 08 – Jun 11 Post-doc
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Dr. Liao, Rong-Zhen
Feb 11 – Jan 13 Post-doc
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Prof. Dr. Lin, Hai
Mar 01 –May 03 Post-doc
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Dr. Liu, Jie
Feb 16 – Jan 18 Post-doc
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Loerbroks, Claudia
Oct 10 – Mar 15 PhD Student
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Lu, You
Sep 05 – Feb 12 PhD Student; Mar 12 – Oct 12 Post-doc
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Nikiforov, Alexander
Jul 13 – Dec 16 PhD student
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Owens, Alec
Oct 13 – Mar 16 Visiting PhD Student
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Dr. Patil, Mahendra
Apr 09 – Jun 12 Post-doc
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Polyak, Iakov
Apr 09 – Sep 13 PhD Student
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Dr. Ramos da Silva jun., Mario
Oct 08 – Mar 11 Post-doc
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Dr. Rodriguez Serrano, Angela
Jun 16 – Dec 17 Post-doc
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Dr. Saito, Toru
Apr 12 - Jan 14 Post-doc
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Dr. Sánchez-García, Elsa
Apr 08 – Sep 10 Post-doc; Oct 10 – Jun 17 Group Leader
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Scheifhacken, Ursula
Sep 67 – Sep 13 Permanent Staff
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Dr. Sen, Kakali
Aug 10 – Jul 13 Post-doc; Aug 13 – Dec 13 Scientific Co-worker
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Dr. Spörkel, Lasse Jona
May 12 – Dec 17 PhD Student; Jan 17 – Feb 18 Post-doc
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Prof. Dr. Thiel (Emeritus), Walter
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Dr. Tuna, Deniz
May 14 – Apr 17 Post-doc
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van Rijn, Jeaphianne
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Vasilevskaya, Tatiana
Jul 13 – Dec 16 PhD student
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Walter, Berit
Apr 09 – Dec 15 PhD Student
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Dr. Weingart, Oliver
Jan 10 – Mar 12 Scientific Co-worker
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Dr. Wolf, Lawrence M.
Jan 13 – Dec 15 Post-doc; Jan 16 – Jul 16 Scientific Co-worker
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Dr. Wu, Xin
Doktorand/Post-Doc, 01.09.2008 bis 31.12.2018
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Dr. Xu, Yao
Sep 16 – Mar 17 Post-doc
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Dr. Yachmenev, Andrey
Oct 07 – Mar 11 PhD Student
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Dr. Zheng, Yiying
Feb 14 – May 17 Post-doc
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Links
Organisations
Arbeitsgemeinschaft Theoretische Chemie
Computional Chemistry List
Deutsche Bunsengesellschaft
Deutsche Forschungsgemeinschaft
Gesellschaft Deutscher Chemiker
International Academy of Quantum Molecular Sciences
World Association of Theoretical and Computational Chemists
Software
ACCELRYS
ACES
ADF
ChemShell
Gaussian
MOLCAS
MOLPRO
Schrödinger
TURBOMOLE
ORCA
Conferences
ACS Meetings
CCL Conference List
GDCh Tagungen
Symposium
International Symposium on Theoretical and Computational Chemistry
Festschrift: Journal of Physical Chemistry A 2009, 113 (43)
Projects
RUB Solvation Science
