Prof. Dr. Walter Thiel passed away unexpectedly on August 23rd, 2019. An obituary can be found here.
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:
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.
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.
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.
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:
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.
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:
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.
Dr. Altun, Ahmet
Post-Doc 10/2003 - 12/2006 / 06/2013 - 09/2013
Dr. Barbatti, Mario
Apr 10 – Aug 15 Group Leader
Boulanger, Eliot
Sep 10 – Dec 14 PhD Student; Jan 14 – Mar 14 Post-doc
boulanger((atsign))kofo.mpg.de
Bravo Rodriguez, Kenny
Oct 10 – Jun 15 PhD Student; Jul 15 – Jun 17 Post-doc (Sánchez-García Group)
kenny((atsign))kofo.mpg.de
Dr. Cheng, Gui-Juan
Sep 15 – Dec 17 Post-doc
Dr. Cui, Ganglong
Apr 11 – May 14 Post-doc
ganglong((atsign))kofo.mpg.de
Dr. Dral, Pavlo
Dr. Escorcia, Andrés
Oct 15 – Jul 17 Post-doc
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Dr. Escudero Masa, Daniel
Nov 11 – Oct 14 Post-doc
daniel.escudero((atsign))kofo.mpg.de
Dr. Fazzi, Daniele
May 13 – Sep 17 Post-doc
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Dr. Gámez Martinez, José Antonio
Apr 11 – Sep 14 Post-doc; Oct 14 – Dec 14 Scientific Co-worker
jgamez((atsign))kofo.mpg.de
Dr. Ganguly, Abir
Oct 14 –Jun 17 Post-doc
aganguly((atsign))kofo.mpg.de
Dr. Gao, Xing
Sep 14 – Aug 16 Post-doc
xinggao((atsign))kofo.mpg.de
Gomez, Hansel
Mar 11 – Aug 11 Visiting PhD Student
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Dr. Gopinadhanpillai, Gopakumar
Oct 10 – Sep 13 Post-doc
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Dr. Götze, Jan Philipp
Oct 10 – Jan 14 Scientific Co-worker
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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)
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
Nov 10 – Aug 11 Scientific Co-worker
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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
rongzhenliao((atsign))gmail.com
Prof. Dr. Lin, Hai
Mar 01 –May 03 Post-doc
hailinhai((atsign))gmail.com
Dr. Liu, Jie
Feb 16 – Jan 18 Post-doc
Loerbroks, Claudia
Oct 10 – Mar 15 PhD Student
loerbroks((atsign))kofo.mpg.de
Lu, You
Sep 05 – Feb 12 PhD Student; Mar 12 – Oct 12 Post-doc
yoolue((atsign))gmail.com
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
mario((atsign))kofo.mpg.de
Dr. Rodriguez Serrano, Angela
Jun 16 – Dec 17 Post-doc
Dr. Sahu, Nityananda
Jul 16 – Oct 18 Post-doc
Dr. Saito, Toru
Apr 12 - Jan 14 Post-doc
saito((atsign))kofo.mpg.de
Dr. Sánchez-García, Elsa
Apr 08 – Sep 10 Post-doc; Oct 10 – Jun 17 Group Leader
Scheifhacken, Ursula
Sep 67 – Sep 13 Permanent Staff
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
.
Dr. Tuna, Deniz
May 14 – Apr 17 Post-doc
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van Rijn, Jeaphianne
Nov 13 – Jun 17 PhD Student
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Vasilevskaya, Tatiana
Jul 13 – Dec 16 PhD student
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Dr. Vyboishchikov, Sergei
Post-Doc 05/2001 - 09/2004
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
Dr. Xu, Yao
Sep 16 – Mar 17 Post-doc
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Dr. Yachmenev, Andrey
Oct 07 – Mar 11 PhD Student
andrey((atsign))kofo.mpg.de
Dr. Zheng, Yiying
Feb 14 – May 17 Post-doc
yzheng((atsign))kofo.mpg.de
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