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Theoretische Chemie

Unsere zentralen Forschungsgebiete sind die Theoretische Chemie und insbesondere die Quantenchemie. Wir befassen uns mit der Entwicklung von theoretischen Methoden, hauptsächlich für große Moleküle, und wir tragen durch theoretische Rechnungen an konkreten chemischen Problemen zu deren Lösung bei, meist in enger Kooperation mit experimentellen Partnern.

  • ab initio Methoden
  • Dichtefunktionaltheorie
  • semiempirische Verfahren
  • kombinierte quantenmechanische/molekülmechanische Methoden

Anwendungen aus diesen Gebieten umfassen die Vibrations-Rotations-Spektroskopie kleiner Moleküle, katalytische Reaktionen von Übergangsmetallverbindungen, die Dynamik elektronisch angeregter Zustände und enzymatische Reaktionen. Sie reichen somit von hochgenauen Rechnungen an kleinen Molekülen bis zur Modellierung sehr komplexer Systeme mit Tausenden von Atomen.

Walter Thiel

Prof. Dr. Walter Thiel

Vita Preise Publikationen Funktionen
seit 2001
Honorarprofessor, Universität Düsseldorf
seit 1999
Direktor, Max-Planck-Institut für Kohlenforschung
1992–1999
Professor, Universität Zürich
1987
Gastpofessor, University of California at Berkeley
1983–1992
C3-Professor, Universität Wuppertal
1981
Habilitation, Universität Marburg
1973–1975
Post-Doc, University of Texas at Austin (M.J.S. Dewar)
1973
Promotion, Universität Marburg (A. Schweig)
1966–1971
Chemiestudium, Universität Marburg
1949
geboren in Treysa, Deutschland
2012
Liebig-Denkmünze, Gesellschaft Deutscher Chemiker
2008
Mitglied, Nordrhein-Westfälische Akademie der Wissenschaften
2007
Mitglied, International Academy of Quantum Molecular Sciences
2007
Mitglied, Deutsche Akademie der Naturforscher Leopoldina
2002
Schrödinger Medaille, World Association of Theoretical Chemists
1988
Förderpreis, Alfried-Krupp Stiftung
1982
Heisenbergstipendium, Deutsche Forschungsgemeinschaft
1975
Liebigstipendium, Verband der Chemischen Industrie
seit 2012
Mitglied des Vorstands, Gesellschaft Deutscher Chemiker
seit 2012
Editorial Advisory Board, Accounts of Chemical Research
seit 2012
Editorial Advisory Board, ACS Catalysis
seit 2011
Präsident, World Association of Theoretical and Computational Chemists
2010
Vorsitzender, Gordon Conference on Computational Chemistry
seit 2009
Mitglied des International Advisory Board, State Key Laboratory of Physical Chemistry (PCOSS), Xiamen, China
seit 2008
Associate Editor, WIRES: Computational Molecular Sciences
seit 2006
Mitglied des Kuratoriums, Angewandte Chemie
2006–2012
Vorsitzender, BAR-Ausschuss der Max-Planck-Gesellschaft
2006–2008
Geschäftsführender Direktor, Max-Planck-Institut für Kohlenforschung
seit 2004
Mitglied des Scientific Advisory Board, Lise-Meitner Minerva Center for Quantum Chemistry, Jerusalem/Haifa, Israel
2004–2007
Mitglied, Ständiger Ausschuss der Bunsengesellschaft
2002–2008
Section Editor, Encyclopedia of Computational Chemistry
2001–2005
Vorsitzender, Arbeitsgemeinschaft Theoretische Chemie
2000–2006
Mitglied des Lenkungsausschusses, Höchstleistungsrechenzentrum Bayern
2000–2008
Fachkollegiat, Deutsche Forschungsgemeinschaft
seit 1998
Advisory Editor, Journal of Computational Chemistry
seit 1997
Advisory Editor, Theoretical Chemistry Accounts
1990–1992
Sprecher, DFG-Forschergruppe: Reaktive Moleküle
1986–1992
Mitglied des Vorstands, Institut für Angewandte Informatik, Wuppertal
2013
(477) X. Huang, M. Patil, C. Farès, W. Thiel and N. Maulide, J. Am. Chem. Soc. 135, 7312-7323 (2013).
Sulfur (IV)-Mediated Transformations: From Ylide Transfer to Metal-Free Arylation of Carbonyl Compounds.

(476) S. Khan, G. Gopakumar, W. Thiel and M. Alcarazo, Angew. Chem. 125, 5755-5758 (2013); Angew. Chem. Int. Ed. 52, 5644-5647 (2013).
Stabilization of Two-Coordinate [GeCl]+ Cation by Simultaneous σ and π Donation from a Monodentate Carbodiphosphorane.

(475) I. Polyak, M. T. Reetz and W. Thiel, J. Phys. Chem. B 117, 4993-5001 (2013).
Quantum Mechanical/Molecular Mechanical Study on the Enantioselectivity of the Enzymatic Baeyer-Villiger Reaction of 4-Hydroxycyclohexanone.

(474) O. Lifchits, M. Mahlau, C. M. Reisinger, A. Lee, C. Farès, I. Polyak, G. Gopakumar, W. Thiel and B. List, J. Am. Chem. Soc. 135, 6677-6693 (2013).
The Chinchona Primary Amine-Catalyzed Asymmetric Epoxidation and Hydroperoxidation of α,β-Unsaturated Carbonyl Compounds with Hydrogen Peroxide.

(473) R.-Z. Liao and W. Thiel, J. Phys. Chem. B 117, 3954-3961 (2013).
On the Effect of Varying Constraints in the QM-Only Modeling of Enzymatic Reactions: the Case of Acetylene Hydratase.

(472) M. Patil, C. Loerbroks and W. Thiel, Org. Lett. 15, 1682-1685 (2013).
Mechanism of the Pummerer Reaction: A Computational Study.

(471) J. P. Götze and W. Thiel, Chem. Phys. 415, 247-255 (2013).
TD-DFT and DFT/MRCI Study of Electronic Excitations in Violaxanthin and Zeaxanthin.

(470) Á. Kozma, G. Gopakumar, C. Farès, W. Thiel and M. Alcarazo, Chem. Eur. J. 19, 3542-3546 (2013).
Synthesis and Structure of Carbene-stabilized N-centered Cations [L2N] +, [L2NR]2+, [LNR3]2+ and [L3N]3+.

(469) R. Crespo-Otero, K. Bravo-Rodriguez, S. Roy, T. Benighaus, W. Thiel, W. Sander and E. Sánchez-Garcia, ChemPhysChem, 14, 805-811 (2013).
Interactions of Aromatic Radicals with Water.

(468) I. Čorić, J. H. Kim, T. Vlaar, M. Patil, W. Thiel and B. List, Angew. Chem. 125, 3574-3577 (2013); Angew. Chem. Int. Ed. 52, 3490-3493 (2013).
Brønsted Acid Catalyzed Asymmetric SN2-Type O-Alkylations.

(467) R.-Z. Liao and W. Thiel, J. Phys. Chem. B 117, 1326-1336 (2013).
Determinants of Regioselectivity and Chemoselectivity in Fosfomycin Resistance Protein FosA from QM/MM Calculations.

(466) C. Grebner, J. Kästner, W. Thiel and B. Engels, J. Chem. Theory Comput. 9, 814-821 (2013).
A New Tabu-Search-Based Algorithm for Solvation of Proteins.

(465) K. Sen, R. Crespo-Otero, O. Weingart, W. Thiel and M. Barbatti, J. Chem. Theory Comput. 9, 533-542 (2013).
Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions.

(464) G. Cui and W. Thiel, Angew. Chem. 125, 451-454 (2013); Angew. Chem. Int. Ed. 52, 433-436 (2013).
Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective.
2012

(463) S. N. Yurchenko, W. Thiel, and Per Jensen, AIP Conf. Proc. 1504, 491-494 (2012).
Rotation-Vibration Energy Level Cluster Formation in Three- and Four-atomic Molecules.

(462)  E. Boulanger and W. Thiel, J. Chem. Theory Comput. 8, 4527-4538 (2012).
Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model.

(461)  T. Saito and W. Thiel, J. Phys. Chem. A 116, 10864-10869 (2012).
Analytical Gradients for Density Functional Calculations with Approximate Spin Projection.

(460)  J. Carreras, M. Patil, W. Thiel, and M. Alcarazo, J. Am. Chem. Soc. 134, 16753-16758 (2012).
Exploiting the π-Acceptor Properties of Carbene-Stabilized Phosphorus Centered Trications [L3P]3+: Applications in Pt(II) Catalysis.

(459) R.-Z. Liao and W. Thiel, J. Chem. Theory Comput. 8, 3793-3803 (2012).
Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-dependent Acetylene Hydratase.

(458) H. Teller, M. Corbet, L. Mantilli, G. Gopakumar, R. Goddard, W. Thiel, and A. Fürstner, J. Am Chem. Soc. 134, 15331-15342 (2012).
One-point Binding Ligands for Asymmetric Gold Catalysis: Phosphoramidites with a TADDOL-Related But Acyclic Backbone.

(457) G. Cui and W. Thiel, Phys. Chem. Chem. Phys. 14, 12378-12384 (2012).
Nonadiabatic Dynamics of a Truncated Indigo Model.

(456) J. B. Schönborn, A. Koslowski, W. Thiel, and B. Hartke, Phys. Chem. Chem. Phys. 14, 12193-12201 (2012). Photochemical Dynamics of E-iPr-Furylfulgide.

(455) Q. Sun, Z. Li, Z. Lan, C. Pfisterer, M. Doerr, S. Fischer, S. C. Smith, and W. Thiel, Phys. Chem. Chem. Phys.14 , 11413-11424 (2012).
Isomerization Mechanism of the HcRed Fluorescent Protein Chromophore.

(454) R.-Z. Liao and W. Thiel, J. Phys. Chem. B. 116, 9396-9408 (2012).
Why is the Oxidation State of Iron Crucial for the Activity of Heme-dependent Aldoxime Dehydratase? A QM/MM Study.

(453) M. Patil and W.Thiel, Chem. Eur. J. 18, 10408-10418 (2012).
Origin of Selectivity of Tsuji-Trost Allylic Alkylation of Lactones: Highly Ordered Transition States with Lithium-Containing Enolates.

(452) Y.-W. Hsiao, J. Götze, and W. Thiel, J. Phys. Chem. B 116, 8064-8073 (2012).
The Central Role of Gln63 for the Hydrogen Bonding Network and UV-Visible Spectrum of the AppA BLUF Domain.

(451) M. Barbatti, Z. Lan, R. Crespo-Otero, J. J. Szymczak, H. Lischka, and W. Thiel, J. Chem. Phys. 137, 22A503/1-14 (2012).
Critical Appraisal of Excited-State Nonadiabatic Dynamics Simulations of 9H-Adenine.

(450) J. A. Gamez, O. Weingart, A. Koslowski, and W. Thiel, J. Chem. Theory Comput. 8, 2352-2358 (2012).
Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization.

(449) X. Wu, A. Koslowski, and W. Thiel, J. Chem. Theory Comput. 8, 2272-2281 (2012).
Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multi-core CPU-GPU Computing Platform.

448) B. Heggen, Z. Lan, and W. Thiel, Phys. Chem. Chem. Phys. 14, 8137-8146 (2012).
Nonadiabatic Decay Dynamics of 9H-Guanine in Aqueous Solution.

(447) G. Cui, Y. Lu, and W. Thiel, Chem. Phys. Lett. 537, 21-26 (2012).
Electronic Excitation Energies, Three-State Intersections, and Photodissociation Mechanisms of Benzaldehyde and Acetophenone.

(446) Y. Lu, Z. Lan, and W. Thiel, J. Comput. Chem. 33, 1225-1235 (2012).
Monomeric Adenine Decay Dynamics Influenced by the DNA Environment.

(445) H. Gómez, I. Polyak, W. Thiel, J. M. Lluch, and L. Masgrau, J. Am. Chem. Soc. 134, 4743-4752 (2012).
Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-α-1,4-galactosyltransferase C Transfers α-Galactose via an Oxocarbenium Ion-Like Transition State.

(444) Z. Lan, Y. Lu, O. Weingart, and W. Thiel, J. Phys. Chem. A 116, 1510-1518 (2012).
Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile.

(443) I. Polyak, M. T. Reetz, and W. Thiel, J. Am. Chem. Soc. 134, 2732-2741 (2012).
QM/MM Study on the Mechanism of the Enzymatic Baeyer-Villiger Reaction.

(442) K. Meier, W. Thiel, and W. F. van Gunsteren, J. Comput. Chem. 33, 363-378 (2012).
On the Effect of a Variation of the Force Field, Spatial Boundary Condition and Size of the QM Region in QM/MM MD Simulations.

(441) E. W. Hernández-Rodríguez, E. Sanchez-Garcia, R. Crespo-Otero, A. L. Montero-Alejo, L. A. Montero, and W. Thiel, J. Phys. Chem. B 116, 1060-1076 (2012).
Understanding Rhodopsin Mutations Linked to the Retinitis Pigmentosa Disease: a QM/MM and DFT/MRCI Study.

(440) G. Cui, Z. Lan, and W. Thiel, J. Am. Chem Soc. 134, 1662-1672 (2012).
Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore.

(439) J. Cao, R. Bjornsson, M. Bühl, W. Thiel, and T. van Mourik, Chem. Eur. J. 18, 184-195 (2012).
Modelling Zwitterions in Solution: 3-Fluoro-γ-Aminobutyric Acid (3F-GABA).
 

2011

(438) J. Petǔskova, M. Patil, S. Holle, C. W. Lehmann, W. Thiel, and M. Alcarazo, J. Am. Chem. Soc. 133, 20758-20760 (2011).
Synthesis, Structure, and Reactivity of Carbene-Stabilized Phosphorus(III)-Centered Trications [L3P]3+.

(437) T. C. Ramalho, D. H. Pereira, and W. Thiel, J. Phys. Chem. A 115, 13504-13512 (2011).
Thermal and Solvent Effects on NMR Indirect Spin-Spin Coupling Constants of a Prototypical Chagas Disease Drug.

(436) D. Doron, D. T. Major, A. Kohen, W. Thiel, and X. Wu, J. Chem. Theory Comput. 7, 3420-3437 (2011).
Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface.

(435) W. Thiel, Angew. Chem. 123, 9382-9384 (2011); Angew. Chem. Int. Ed. 50, 9216-9217 (2011).
Theoretical Chemistry—Quo Vadis?

(434) P. Meletis, M. Patil, W. Thiel, W. Frank, and M. Braun, Chem. Eur. J. 17, 11243-11249 (2011).
Enantioselective and Diastereoselective Tsuji-Trost Allylic Alkylation of Lactones: An Experimental and Computational Study.

(433) M. Korth and W. Thiel, J. Chem. Theory Comput. 7, 2929-2936 (2011).
Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Non-convalent Interactions: OMx Methods are almost as Accurate and Robust as DFT-GGA Methods for Organic Molecules.

(432) B. Inés, M. Patil, J. Carreras, R. Goddard, W. Thiel, and M. Alcarazo, Angew. Chem. 123, 8550-8553 (2011); Angew. Chem. Int. Ed. 50, 8400-8403 (2011).
Synthesis, Structure, and Reactivity of a Dihydrido Borenium Cation.

(431) S. N. Yurchenko, R. J. Barber, J. Tennyson, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 268, 123-129 (2011).
Towards Efficient Refinement of Molecular Potential Energy Surfaces: Ammonia as a Case Study.

(430) E. Fabiano, Z. Lan, Y. Lu, and Walter Thiel, in: Conical Intersections: Theory, Computation and Experiment, Eds. W. Domcke, D. R. Yarkony, and H. Köppel, World Scientific Publishing, Singapore, 2011; chap. 12, pp. 463-496.
Adiabatic Trajectory Calculations with Ab Initio and Semiempirical Methods.

(429) J. Breidung and W. Thiel, in: Handbook of High-Resolution Spectroscopies, Eds. M. Quack and F. Merkt, Wiley, Chicester, UK, 2011; vol. 1, pp. 389-404.
Prediction of Vibrational Spectra from Ab Initio Theory.

(428) A. Yachmenev, S. N. Yurchenko, T. Ribeyre, and W. Thiel, J. Chem. Phys. 135, 074302/1-13 (2011).
High-Level Ab Initio Potential Energy Surfaces and Vibrational Energies of H2CS.

(427) Y. Lu, Z. Lan, and W. Thiel, Angew. Chem. 123, 6996-6999 (2011); Angew. Chem. Int. Ed. 50, 6864-6867 (2011).
Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands.

(426) A. Kazaryan, Z. Lan, L. V. Schäfer, W. Thiel, and M. Filatov, J. Chem. Theory Comput. 7, 2189-2199 (2011).
Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor.

(425) A. Metzelthin, E. Sánchez-Garcia, Ö. Birer, G. Schwaab, W. Thiel, W. Sander, and M. Havenith, ChemPhysChem 12, 2009-2017 (2011).
Acetylene Furan Trimer Formation at 0.37 K as a Model for Ultracold Aggregation of Non- and Weakly Polar Molecules.

(424) Z. Lan, Y. Lu, E. Fabiano, and W. Thiel, ChemPhysChem 12, 1989-1998 (2011).
QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution.

(423)    A. Yachmenev, S. N. Yurchenko, P. Jensen , and W. Thiel, J. Chem. Phys. 134, 244307/1-11 (2011).
A New “Spectroscopic” Potential Energy Surface for Formaldehyde in its Ground Electronic State.

(422) O. Weingart, Z. Lan, A. Koslowski, and W. Thiel, J. Phys. Chem. Lett. 2, 1506-1509 (2011).
Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics.

(421) S. Metz and W. Thiel, Coord. Chem. Rev., 255, 1085-1103 (2011).
Theoretical Studies on the Reactivity of Molybdenum Enzymes.

(420) D. Kumar, W. Thiel, and S. P. de Visser, J. Am. Chem. Soc., 133, 3869-3882 (2011).
Quantum Mechanics/Molecular Mechanics Study on the Oxygen Activation Process in Cysteine Dioxygenase Enzymes.

(419) Y.-W. Hsiao and W. Thiel, J. Phys. Chem. B, 115, 2097-2106 (2011).
pB2 Intermediate of the Photoactive Yellow Protein: Structure and Excitation Energies.

(418) T. Benighaus and W. Thiel, J. Chem. Theory Comput. 7, 238-249 (2011).
Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential.

(417) D. Kumar, A. Altun, S. Shaik, and W. Thiel, Faraday Discuss. 148, 373-383 (2011).
Water as Biocatalyst in Cytochrome P450.

2010

(416) Y.-W. Hsiao, E. Sanchez-Garcia, M. Doerr, and W. Thiel, J. Phys. Chem. B 114, 15413-15423 (2010). Quantum Refinement of Protein Structures: Implementation and Application to the Red Fluorescent Protein DsRed.M1.

(415) M. R. Silva-Junior, M. Schreiber, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 133, 174318/1-13 (2010). Benchmarks of Electronically Excited States: Basis Set Effects on CASPT2 Results.

(414) A. Anoop, W. Thiel, and F. Neese, J. Chem. Theory Comput. 6, 3137-3144 (2010).
A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation.

(413) M. K. Kesharwani, W. Thiel, and B. Ganguly, J. Phys. Chem. A 114, 10684-10693 (2010). Probing the Influence of Anomeric Effects on the Lithium Affinity in 1,3-Diaza Systems: A Computational Study.

(412) S. N. Yurchenko, M. Carvajal, A. Yachmenev, W. Thiel, and P. Jensen, J. Quant. Spect. Rad. Transf. 111, 2279-2290 (2010).
A Theoretical-Spectroscopy, Ab-Initio-Based Study of the Electronic Ground State of 121SbH3.

(411) A. Yachmenev, S. N. Yurchenko, P. Jensen, O. Baum, T. F. Giesen, and W. Thiel, Phys. Chem. Chem. Phys. 12, 8387-8397 (2010). Theoretical Rotation-Torsion Spectra of HSOH.

(410) M. R. Silva-Junior and W. Thiel, J. Chem. Theory Comput. 6, 1546-1564 (2010).
Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S and INDO/S2.

(409) H. Bruns, M. Patil, J. Carreras, A. Vázquez, W. Thiel, R. Goddard, and M. Alcarazo, Angew. Chem. 122, 3762-3766 (2010); Angew. Chem. Int. Ed. 49, 3680-3683 (2010). Synthesis and Coordination Properties of Nitrogen (I)-Based Ligands.

(408) E. Sanchez-Garcia, M. Doerr, and W. Thiel, J. Comput. Chem. 31, 1603-1612 (2010). QM/MM Study of the Absorption Spectra of DsRed.M Chromophores.

(407) M. R. Silva-Junior, S. P. A. Sauer, M. Schreiber, and W. Thiel, Mol. Phys. 108, 453-465 (2010). Basis Set Effects on Coupled Cluster Benchmarks of Electronically Ecxited States: CC3, CCSDR(3) and CC2.

(406) M. Alcarazo, T. Stork, A. Anoop, W. Thiel, and A. Fürstner, Angew. Chem. 122, 2596-2600 (2010); Angew. Chem. Int. Ed. 49, 2542-2546 (2010).
Steering the Surprising by Modul π-Acceptor Properties of N-Heterocyclic Carbenes: Implications for Gold Catalysis.

(405) A. Yachmenev, S. N. Yurchenko, I. Paidarova, P. Jensen, W. Thiel, and S. P. A. Sauer, J. Chem. Phys. 132, 114305/1-15 (2010). Thermal Averaging of the Indirect Nuclear Spin-Spin Coupling Constants of Ammonia: The Importance of the Large Amplitude Inversion Mode.

(404) M. Altarsha, T. Benighaus, D. Kumar, and W. Thiel, J. Biol. Inorg. Chem. 15, 361-372 (2010).
Coupling and Uncoupling Mechanisms in the Methoxy-Threonine Mutant of Cytochrome P450cam: A QM/MM Study.

(403) Q. Sun, M. Doerr, Z. Li, S. C. Smith, and W. Thiel, Phys. Chem. Chem. Phys. 12, 2450-2458 (2010). QM/MM Studies of the Structural and Energetic Properties of the Far-red Fluorescent Protein HcRed.

(402) S. Shaik, S. Cohen, Y. Wang, H. Chen, D. Kumar, and W. Thiel, Chem. Rev. 110, 949-1017 (2010).
P450 Enzymes: Their Structure, Reactivity and Selectivity, Modeled by QM/MM Calculations.

(401) S. Metz and W. Thiel, J. Phys. Chem. B 114, 1506-1517 (2010). QM/MM Studies of Xanthine Oxidase: Variations of Cofactor, Substrate, and Active-Site Glu802.

(400) J. M. Dieterich, H.-J. Werner, R. A. Mata, S. Metz, and W. Thiel, J. Chem. Phys. 132, 035101/1-10 (2010).
Reductive Half-Reaction of Aldehyde Oxidoreductase toward Acetaldehyde: Ab Initio and Free Energy QM/MM Calculations.

(399) M. Parac, M. Doerr, C. M. Marian, and W. Thiel, J. Comput Chem. 31, 90-106 (2010).
QM/MM Calculation of Solvent Effects on Absorption Spectra of Guanine.

2009

(398) E. Sanchez-Garcia, M. Doerr, Y.-W. Hsiao, and W. Thiel, J. Phys. Chem. B 113, 16622-16631 (2009).
QM/MM Study of the Monomeric Red Fluorescent Protein DsRed.M1.

(397) S. Salzmann, M. R. Silva-Junior, W. Thiel, and C. Marian, J. Phys. Chem. B 113, 15610-15618 (2009). 
Influence of the LOV Domain on Low-Lying Excited States of Flavin: A Combined Quantum-Mechanics / Molecular-Mechanics Investigation.

(396) T. Benighaus and W. Thiel, J. Chem. Theory Comput. 5, 3114-3128 (2009).
A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems.

(395) S. Metz and W. Thiel, J. Am. Chem. Soc. 131, 14885-14902 (2009).
A Combined QM/MM Study on the Reductive Half-reaction of Xanthine Oxidase: Substrate Orientation and Mechanism.

(394) J. Kästner, J. M. Carr, T. W. Keal, W. Thiel, A. Wander, and P. Sherwood, J. Phys. Chem. A 113, 11856-11865 (2009).
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations.

(393) S. N. Yurchenko, R. J. Barber, A. Yachmenev, W. Thiel, P. Jensen, and J. Tennyson, J. Phys. Chem. A 113, 11845-11855 (2009).
A Variationally Computed T=300 K Line List for NH3.

(392) W. Thiel, J. Phys. Chem. A 113, 11457-11464 (2009).
Autobiography.

(391) H. M. Senn, J. Kästner, J. Breidung, and W. Thiel, Can. J. Chem. 87, 1322-1337 (2009).
Finite-Temperature Effects in Enzymatic Reactions: Insights from QM/MM Free-Energy Simulations.

(390) S. Flügge, A. Anoop, R. Goddard, W. Thiel, and A. Fürstner, Chem. Eur. J. 15, 8558-8565 (2009).
Synthesis, Structure and Bonding in Neutral and Cationic 14-Electron Gold-Alkyne π-Complexes.

(389) S. N. Yurchenko, A. Yachmenev, W. Thiel, O. Baum, T. F. Giesen, V. V. Melnikov, and P. Jensen, J. Mol. Spectrosc. 257, 57-65 (2009).
An Ab Initio Calculation of the Vibrational Energies and Transition Moments of HSOH.

(388) S. Marawske, D. Dörr, D. Schmitz, A. Koslowski, Y. Lu, H. Ritter, W. Thiel, C. A. M. Seidel, and R. Kühnemuth, ChemPhysChem 10, 2041–2048 (2009).
Fluorophores as Optical Sensors for Local Forces.

(387) T. Tuttle, D. Wang, W. Thiel, J. Köhler, M. Hofmann, and J. Weis, Dalton Trans. 5894–5901 (2009).
Ruthenium Based Catalysts for Olefin Hydrosilylation: Dichloro(p-cymene)ruthenium and Related Complexes.

(386) S. N. Yurchenko, R. I. Ovsyannikov, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 256, 119-127 (2009).
Rotation-Vibration Energy Cluster Formation in XH2D and XHD2 Molecules ( X = Bi, P, and Sb).

(385) M. Alcarazo, C. W. Lehmann, A. Anoop, W. Thiel, and A. Fürstner, Nature Chem. 1, 295-301 (2009).
Coordination Chemistry at Carbon.

(384) M. Altarsha, D. Wang, T. Benighaus, D. Kumar, and W. Thiel, J. Phys. Chem. B 113, 9577-9588 (2009).
QM/MM Study of the Second Proton Transfer in the Catalytic Cycle of the D251N Mutant of Cytochrome P450cam.

(383) Z. Lan, E. Fabiano, and W. Thiel, ChemPhysChem 10, 1225-1229 (2009).
Photoinduced Nonadiabatic Dynamics of 9H-Guanine.

(382) T. W. Keal, M. Wanko, and W. Thiel, Theor. Chem. Acc. 123, 145-156 (2009).
Assessment of Semiempirical Methods for the Photoisomerisation of a Protonated Schiff Base.

(381) M. Altarsha, T. Benighaus, D. Kumar, and W. Thiel, J. Am. Chem. Soc. 131, 4755-4763 (2009).
How is the Reactivity of Cytochrome P450cam Affected by Thr252X Mutation? A QM/MM Study for X = Serine, Valine, Alanine, Glycine.

(380) S. Metz, D. Wang, and W. Thiel, J. Am. Chem. Soc. 131, 4628-4640 (2009).
Reductive Half-reaction of Aldehyde Oxidoreductase toward Acetaldehyde: A Combined QM/MM Study.

(379) K. R. Geethalakshmi, M. P. Waller, W. Thiel, and M. Bühl, J. Phys. B 113, 4456-4465 (2009). 51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo-forms of Vanadium Haloperoxidases.

(378) S. P. A. Sauer, M. Schreiber, M. R. Silva-Junior, and W. Thiel, J. Chem. Theory Comput. 5, 555-564 (2009).
Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3.

(377) Z. Lan, E. Fabiano, and W. Thiel, J. Phys. Chem. B 113, 3548-3555 (2009).
Photoinduced Nonadiabatic Dynamics of Pyrimidine Nucleobases: On-the-fly Surface-Hopping Study with Semiempirical Methods.

(376) M. C. Daza, M. Doerr, S. Salzmann, C. M. Marian and W. Thiel, Phys. Chem. Chem. Phys. 11, 1688-1696 (2009).
Photophysics of Phenalenone: Quantum-mechanical Investigation of Singlet-Triplet Intersystem Crossing.

(375) D. Wang and W. Thiel, J. Mol. Struct. (Theochem) 898, 90-96 (2009).
The Oxyheme Complexes of P450cam: A QM/MM Study

(374) W. Thiel, in: "Multiscale Simulation Methods in Molecular Sciences" (Ed. J. Grotendorst), NIC Series, Vol. 42, Jülich, 2009, pp. 203-214.
QM/MM Methodology: Fundamentals, Scope, and Limitations.

(373) H. M. Senn and W. Thiel, Angew. Chem. 121, 1220-1254 (2009); Angew. Chem. Int. Ed. 48, 1198-1229 (2009).
QM/MM Methods for Biomolecular Systems.

(372) N. Otte, M. Bocola, and W. Thiel, J. Comput. Chem. 30, 154-162 (2009).
Force Field Parameters for the Simulation of Tetrahedral Intermediates of Serine Hydrolases.

2008

(371) K.-B. Cho, H. Hirao, H. Chen, M. A. Carvajal, S. Cohen, E. Derat, W. Thiel, and S. Shaik, J. Phys. Chem. A 112, 13128-13138 (2008).
Compound I in Heme Thiolate Enzymes: A Comparative QM/MM Study.

(370) A. Altun, D. Kumar, F. Neese, and W. Thiel, J. Phys. Chem. A 112, 12904-12910 (2008).
Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450cam.

(369) S. Ye, T. Tuttle, E. Bill, L. Simkhovich, Z. Gross, W. Thiel, and F. Neese, Chem. Eur. J. 14, 10839-10851 (2008).
The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study.

(368) R. I. Ovsyannikov, W. Thiel, S. N. Yurchenko, M. Carvajal, and P. Jensen, J. Mol. Spectrosc. 252, 121-128 (2008).
PH3 Revisited: Theoretical Transition Moments for the Vibrational Transitions below 7000 cm-1.

(367) R. I. Ovsyannikov, V. V. Meknikov, W. Thiel, P. Jensen, O. Baum, T. F. Giesen, and S. N. Yurchenko, J. Chem. Phys. 129, 154314/1-9 (2008).
Theoretical Rotation-Torsion Energies of HSOH.

(366) T. Benighaus and W. Thiel, J. Chem. Theory Comput. 4, 1600-1609 (2008).
Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians.

(365) M. Mladenovic, K. Ansorg, R. F. Fink, W. Thiel, T. Schirmeister, and B. Engels, J. Phys. Chem. B. 112, 11798-11808 (2008).
Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Stereoselectivity of Epoxide-Based Inhibitors.

(364) M. R. Silva-Junior, M. Schreiber, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 129, 104103/1-14 (2008).
Benchmarks for Electronically Excited States: Time-dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction.

(363) R. I. Ovsyannikov, W. Thiel, S. N. Yurchenko, M. Carvajal, and P. Jensen, J. Chem. Phys. 129, 044309/1-8 (2008).
Vibrational Energies of PH3 Calculated Variationally at the Complete Basis Set Limit.

(362) E. Fabiano and W. Thiel, J. Phys. Chem. A 112, 6859-6863 (2008).
Nonradiative Deexcitation Dynamics of 9H-Adenine: An OM2 Surface Hopping Study.

(361) M. Mladenovic, R. F. Fink, W. Thiel, T. Schirmeister, and B. Engels, J. Am. Chem. Soc. 130, 8696-8705 (2008).
On the Origin of Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study.

(360) E. Fabiano, G. Groenhof, and W. Thiel, Chem. Phys. 351, 111-116 (2008).
Approximate Switching Algorithms for Trajectory Surface Hopping.

(359) E. Fabiano, T. W. Keal, and W. Thiel, Chem. Phys. 349, 334-347 (2008).
Implementation of Surface Hopping Molecular Dynamics using Semiempirical Methods.

(358) M. Mladenovic, K. Junold, R. F. Fink, W. Thiel, T. Schirmeister, and B. Engels, J. Phys. Chem. B 112, 5458-5469 (2008).
Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Claryfying the Regiospecificity and the Inhibition Potency of Epoxide- and Aziridine-Based Inhibitors.

(357) S. N. Yurchenko, W. Thiel, M. Carvajal, and P. Jensen, Chem. Phys. 346, 146-159 (2008).
Ab Initio Potential Energy Surface, Electric Dipole Moment, Polarizability Tensor, and Theoretical Rovibrational Spectra in the Electronic Ground State of 14NH3+.

(356) D. Wang, J. Zheng, S. Shaik, and W. Thiel, J. Phys. Chem. B 112, 5126-5138 (2008).
QM/MM Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome P450cam and its Mutant D251N.

(355) T. Tuttle and W. Thiel, Phys. Chem. Chem. Phys. 10, 2159-2166 (2008).
OMx-D: Semiempirical Methods with Orthogonalization and Dispersion Corrections. Implementation and Biochemical Application.

(354) M. Schreiber, M. R. Silva-Junior, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 128, 134110/1-25 (2008).
Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD, and CC3.

(353) S. N. Yurchenko, B. A. Voronin, R. N. Tolchenov, N. Doss, O. V. Naumenko, W. Thiel, and J. Tennyson, J. Chem. Phys. 128, 044312/1-12 (2008).
Potential Energy Surface of HDO up to 25000 cm-1.

(352) R. A. Mata, H.-J. Werner, S. Thiel, and W. Thiel, J. Chem. Phys. 128, 025104/1-8 (2008).
Toward Accurate Barriers for Enzymatic Reactions: QM/MM Case Study on p-Hydroxybenzoate Hydroxylase.

(351) D. P. Geerke, S. Thiel, W. Thiel, and W. F. van Gunsteren, Phys. Chem. Chem. Phys. 10, 297-302 (2008).
QM-MM Interactions in Simulations of Liquid Water using Combined Semi-Empirical/Classical Hamiltonians.

2006

(327) S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 240, 174-187 (2006).
Rotational Energy Cluster Formation in XY3 Molecules: Excited Vibrational States of BiH3 and SbH3.

(326) S. N. Yurchenko, W. Thiel, P. Jensen, and P. R. Bunker, J. Mol. Spectrosc. 239, 160-173 (2006).
Rotation-Vibration Energy Level Clustering in the X2B1 Ground Electronic State of PH2.

(325) F. Claeyssens, J. N. Harvey, F. R. Manby, R. A. Mata, A. J. Mulholland, K. E. Ranaghan, M. Schütz, S. Thiel, W. Thiel and H.-J. Werner, Angew. Chem. 118, 7010-7013 (2006); Angew. Chem. Int. Ed. 45, 6856-6859 (2006).
High Accuracy Computation of Reaction Barriers in Enzymes.

(324) M. Graf, K. Angermund, G. Fink, W. Thiel, and V. R. Jensen, J. Organomet. Chem. 691, 4367-4378 (2006).
Site Epimerization in ansa-Zirconocene Polymerization Catalysts.

(323) J. Zheng, D. Wang, W. Thiel, and S. Shaik, J. Am. Chem. Soc. 128, 13204-13215 (2006).
QM/MM Study of Mechanisms for Compound I Formation in the Catalytic Cycle of Cytochrome P450cam.

(322) T. Tuttle, E. Keinan, and W. Thiel, J. Phys. Chem. B 110, 19685-19695 (2006).
Understanding the Enzymatic Activity of 4-Oxalocrotonate Tautomerase and its Mutant Analogs: A Computational Study.

(321) T. Tuttle, D. Wang, W. Thiel, J. Köhler, M. Hofmann, and J. Weis, Organometallics 25, 4504-4513 (2006).
Mechanism of Olefin Hydrosilylation Catalyzed by RuCl2(CO)2(PPh3)2 : A DFT Study.

(320) S. N. Yurchenko, M. Carvajal, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 239, 71-87 (2006).
Ab Initio Dipole Moment and Theoretical Rovibrational Intensities in the Electronic Ground State of PH3.

(319) M. Hoffmann, M. Wanko, P. Strodel, P. H. König, T. Frauenheim, K. Schulten, W. Thiel, E. Tajkhorshid, and M. Elstner, J. Am. Chem. Soc. 128, 10808-10818 (2006).
Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift Between Bacteriorhodopsin and Sensory Rhodopsin II.

(318) S. N. Yurchenko, J. Zheng, W. Thiel, M. Carvajal, H. Lin, and P. Jensen, in: A. Perrin (Ed.), "Remote Sensing of the Atmosphere for Environment Security", Springer, Dordrecht, 2006, pp.171-183.
Theoretical Quantitative Spectroscopy: Computer Simulation of Molecular Spectra.

(317) A. Fu and W. Thiel, J. Mol. Struct. (Theochem) 765, 45-52 (2006).
Density Functional Study of Noncovalent Catalysis of the Diels-Alder Reaction by the Neutral Hydrogen Bond Donors Thiourea and Urea.

(316) J. Kästner and W. Thiel, J. Chem. Phys. 124, 234106/1-7 (2006).
Analysis of the Statistical Error in Umbrella Sampling Simulations by Umbrella Integration.

(315) A. Altun, S. Shaik, and W. Thiel, J. Comput. Chem. 27, 1324-1337 (2006).
Systematic QM/MM Investigation of Factors that Affect the Cytochrome P450cam-Catalyzed Hydrogen Abstraction of Camphor.

(314) A. Altun, V. Guallar, R. A. Friesner, S. Shaik, and W. Thiel, J. Am. Chem. Soc. 128, 3924-3925 (2006).
The Effect of Heme Environment on the Hydrogen Abstraction Reaction of Camphor in P450cam Catalysis: A QM/MM Study.

(313) J. Kästner, H. M. Senn, S. Thiel, N. Otte, and W. Thiel, J. Chem. Theory Comp. 2, 452-461 (2006).
QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction.

(312) Z. J. Jakubek, P. R. Bunker, M. Zachwieja, S. G. Nakhate, B. Simard, S. N. Yurchenko, W. Thiel, and P. Jensen, J. Chem. Phys. 124, 094306/1-5 (2006).
A Dispersed Fluorescence and Ab Initio Investigation of the X2B1 and A2A1 Electronic States of the PH2 Molecule.

(311) J. Breidung and W. Thiel, J. Phys. Chem. A.110, 1575-1585 (2006).
Thermochemistry of the Fluoroformyloxyl Radical: A Computational Study Based on Coupled Cluster Theory.

(310) A. Fu, B. List, and W. Thiel, J. Org. Chem. 71, 320-326 (2006).
Mechanism and Origin of Enantioselectivity of the 2-Methylproline-Catalyzed α-Alkylation of Aldehydes by Density Functional Theory.

(309) E. Canè, G. Di Lonardo, L. Fusina, W. Jerzembeck, H. Bürger, J. Breidung, and W. Thiel, J. Mol. Struct.780, 98-110 (2006).
Rotation Spectrum and High Resolution Infrared Spectra of the Fundamental Bands of 121SbD3. Determination of the Ground State and Equilibrium Structures. Ab Initio Calculations of the Spectroscopic Parameters.

(308) W. Raballand, M. Rotger, V. Boudon, M. Loëte, J. Breidung, and W. Thiel, J. Mol. Struct. 780, 70-79 (2006).
Stark Effect in X2Y4 Molecules: Application to Ethylene.

2005

(306) V. R. Jensen, D. Koley, M. N. Jagadeesh, and W. Thiel, Macromolecules 38, 10266-10278 (2005).
DFT Investigation of the Single-Center, Two-State Model for the Broken Rate Order of Transition Metal Catalyzed Olefin Polymerization.

(305) D. Kumar, S. P. de Visser, W. Thiel, and S. Shaik, J. Phys. Chem. B 109, 19946-19951 (2005).
New Features in the Catalytic Cycle of Cytochrome P450 During Formation of Compound I from Compound 0.

(304) S. A. Funcke, N. Otte, T. Eggert, M. Bocola, K.-E. Jaeger, and W. Thiel, Protein Eng. Des. Sel. 18, 509-514 (2005).
Combination of Computational Prescreening and Experimental Library Construction can Accelerate Enzyme Optimization by Directed Evolution.

(303) S. N. Yurchenko, J. Breidung, and W. Thiel, Theor. Chem. Acc. 144, 333-340 (2005).
Vibrational Spectrum of BiH3: Six-Dimensional Variational Calculations on High Level Ab Initio Potential Energy Surfaces.

(302) J. Kästner and W. Thiel, J. Chem. Phys. 123, 144104/1-5 (2005).
Bridging the Gap Between Thermodynamic Integration and Umbrella Sampling Provides a Novel Analysis Method: "Umbrella Integration".

(301) S. N. Yurchenko, J. Zheng, H. Lin, P. Jensen, and W. Thiel, J. Chem. Phys. 123,134308/1-14 (2005).
Potential Energy Surface for the Electronic Ground State of NH3 up to 20000 cm-1 above Equilibrium.

(300) H. M. Senn, D. O’Hagan, and W. Thiel, J. Am Chem. Soc. 127, 13643-13655 (2005).
Insight Into Enzymatic C-F Bond Formation from QM and QM/MM Calculations.

(299) E. Derat, S. Cohen, S. Shaik, A. Altun, and W. Thiel, J. Am. Chem. Soc. 127, 13611-13621 (2005).
Principal Active Species of Horseradish Peroxidase, Compound I: A Hybrid Quantum
Mechanical/Molecular Mechanical Study.

(298) S. Patchkovskii, A. Koslowski, and W. Thiel, Theor. Chem. Acc. 114, 84-89 (2005).
Generic Implementation of Analytical CI Gradients for NDDO-Type Methods.

(297) H. Hirao, D. Kumar, W. Thiel, and S. Shaik, J. Am. Chem. Soc. 127, 13007-13018
(2005).
Two States and Two More in the Mechanisms of Hydroxylation and Epoxidation by
Cytochrome P450.

(296) V. R. Jensen, M. Graf, and W. Thiel, ChemPhysChem 6, 1929-1933 (2005).
Unusual Temperature Effects in Propene Polymerisation Using Stereorigid Zirconocene
Catalysts.

(295) S. Huang, Z. Xiao, F. Wang, J. Zhou, G. Yuan, S. Zhang, Z. Chen, W. Thiel, P. v. R.
Schleyer, X. Zhang, X. Hu, B. Chen, and L. Gan, Chem. Eur. J. 11, 5449-5456 (2005).
Preparation of [5,6] and [6,6] Oxa-homofullerene Derivates and their Interconversion through Lewis Acid Assisted Reactions of Fullerene-mixed Peroxides.

(294) R. Steiger, C. H. Bischof, B. Lang, and W. Thiel, Future Gener. Comput. Syst. 21,
1324-1332 (2005).
Using Automatic Differentiation to Compute Derivatives for a Quantum-Chemical Computer Program.

(293) L. J. Gooßen, D. Koley, H. L. Hermann, and W. Thiel, J. Am. Chem. Soc. 127, 11102-11114 (2005).
The Palladium-Catalyzed Cross-Coupling Reaction of Carboxylic Anhydrides with
Arylboronic Acids: A DFT Study.

(292) M. T. Reetz, A. Meiswinkel, G. Mehler, K. Angermund, M. Graf, W. Thiel, R. Mynott,
and D. Blackmond, J. Am. Chem. Soc. 127, 10305-10313 (2005).
Why are BINOL-Based Monophosphites Such Efficient Ligands in Rh-Catalyzed
Asymmetric Olefin-Hydrogenation?

(291) S. N. Yurchenko, W. Thiel, M. Carvajal, H. Lin, and P. Jensen, Adv. Quantum Chem.
48, 209-238 (2005).
Rotation-Vibration Motion of Pyramidal XY3 Molecules Described in the Eckart Frame: The
Calculation of Intensities with Application to NH3.

(290) S. F. Vyboishchikov and W. Thiel, Chem. Eur. J. 11, 3921-3935 (2005).
Ring Closing Olefin Metathesis on Ruthenium Carbene Complexes: Model DFT Study of
Stereochemistry.

(289) S. Shaik, D. Kumar, S. P. de Visser, A. Altun, and W. Thiel, Chem. Rev. 105, 2279-
2328 (2005).
A Theoretical Perspective on Structure and Mechanism of Cytochrome P450 Enzymes.

(288) B. A. Gregersen, J. Khandogin, W. Thiel, and D. M. York, J. Phys. Chem. B 109, 9810-9817 (2005).
Smooth Solvation Method for d-Orbital Semiempirical Calculations of Biological Reactions.
2. Application to Transphosphorylation Thio Effects in Solution.

(287) J. Khandogin, B. A. Gregersen, W. Thiel, and D. M. York, J. Phys. Chem. B 109, 9799-9809 (2005).
Smooth Solvation Method for d-Orbital Semiempirical Calculations of Biological Reactions.
1. Implementation.

(286) H. M. Senn, S. Thiel, and W. Thiel, J. Chem. Theory Comput.1, 494-505 (2005).
Enzymatic Hydroxylation in p-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics.

(285) L. J. Gooßen, D. Koley, H. L. Hermann, and W. Thiel, Organometallics 24, 2398-2410 (2005).
Mechanistic Pathways for Oxidative Addition of Aryl Halides to Palladium (0) Complexes: A DFT Study.

(284) W. Thiel, in "Theory and Applications of Computational Chemistry: The First 40 Years" (Eds. C. E. Dykstra, K. S. Kim, G. Frenking und G. E. Scuseria), Elsevier, Amsterdam, 2005, pp. 559-580.
Semiempirical Quantum-Chemical Methods in Computational Chemistry.

(283) J. C. Schöneboom, F. Neese, and W. Thiel, J. Am. Chem. Soc. 127, 5840-5853 (2005).
Towards Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry: A QM/MM Study of its EPR and Mössbauer Parameters.

(282) S. N. Yurchenko, M. Carvajal, H. Lin, J. Zheng, W. Thiel, and P. Jensen, J. Chem. Phys. 122, 104317/1-14 (2005).
Dipole Moment and Rovibrational Intensities in the Electronic Ground State of NH3. Bridging the Gap between Ab Initio Theory and Spectroscopic Experiment.

(281) E. Canè, G. Di Lonardo, L. Fusina, W. Jerzembeck, H. Bürger, J. Breidung, and W. Thiel, Mol. Phys. 103, 557-577 (2005).
The Rotation Spectrum and Infrared Fundamental Bands of 123SbD3. Determination of the Molecular Geometry and Ab Initio Calculations of Spectroscopic Parameters.

(280) M. Wanko, M. Hoffmann, P. Strodel, A. Koslowski, W. Thiel, F. Neese, T. Frauenheim and M. Elstner, J. Phys. Chem. B 109, 3606-3615 (2005).
Calculating Absorption Shifts for Retinal Proteins: Computational Challenges.

(279) S. N. Yurchenko, W. Thiel, S. Patchkovskii and P. Jensen, Phys. Chem. Chem. Phys. 7, 573-582 (2005).
Theoretical Evidence for the Formation of Rotational Energy Level Clusters in the Vibrational Ground State of PH3.

(278) A. Altun and W. Thiel, J. Phys. Chem. B 109, 1268-1280 (2005).
Combined Quantum Mechanical/Molecular Mechanical Study on the Pentacoordinated Ferric and Ferrous Cytochrome P450cam Complexes.

(277) S. N. Yurchenko, M. Carvajal, P. Jensen, H. Lin, J. Zheng and W. Thiel, Mol. Phys. 103, 359-378 (2005).
Rotation-Vibration Motion of Pyramidal XY3 Molecules Described in the Eckart Frame: Theory and Applications to NH3.

2004

(276) J. Breidung, J. Cosléou, J. Demaison, K. Sarka and W. Thiel, Mol. Phys. 102, 1827-1841 (2004).
Ab Initio Anharmonic Force Field, Molecular Parameters, Equilibrium Structure and Heat of Formation of Fluoroform.

(275) X. Lu, Z. Chen, W. Thiel, P. v. R. Schleyer, R. Huang and L. Zheng, J. Am. Chem. Soc. 126, 14871-14878 (2004).
Properties of Fullerene[50] and D5h Decachlorofullerene[50]: A Computational Study.

(274) J. Breidung, J. Demaison, J.-F. D'Eu, L. Margulès, D. Collet, E. B. Mkadmi, A. Perrin and W. Thiel, J. Mol. Spectrosc. 228, 7-22 (2004).
Ground State Constants, Ab Initio Anharmonic Force Field and Equilibrium Structure of F2BOH.

(273) T. Häber, R. Kevorkiants, W. Thiel and M. A. Suhm, Phys. Chem. Chem. Phys. 6, 4939-4949 (2004).
The Performance of the Semi-Empirical AM1 Method on Small and Nanometer-Sized N2O Clusters.

(272) L. J. Gooßen, D. Koley, H. Hermann and W. Thiel, Chem. Commun. 2141-2143 (2004).
The Mechanism of the Oxidative Addition of Aryl Halides to Pd-Catalysts: A DFT Investigation.

(271) M. Bühl and W. Thiel, Inorg. Chem. 43, 6377-6382 (2004).
Density Functional Study of Valence Trapping in a Mixed-Valent Dimanganese Complex.

(270) F. L. Gu, Z. Chen, H. Jiao, W. Q. Tian, Y. Aoki, W. Thiel and P. v. R. Schleyer, Phys. Chem. Chem. Phys. 6, 4566-4570 (2004).
Study on the Optical and Magnetic Properties of C48N12 Azafullerene Isomers.

(269) H. Lin, J. C. Schöneboom, S. Cohen, S. Shaik and W. Thiel, J. Phys. Chem. B 108, 10083-10088 (2004).
QM/MM Study of the Product-Enzyme Complex in P450cam Catalysis.

(268) W. Jerzembeck, H. Bürger, J. Breidung and W. Thiel, J. Mol. Spectrosc. 226, 32-44 (2004).
High Resolution Infrared Spectra of the ν1 - ν4 Bands of BiH3 and Ab Initio Calculations of the Spectroscopic Parameters.

(267) J. Breidung, W. Thiel, D. Figgen and H. Stoll, J. Chem. Phys. 120, 10404-10413 (2004).
A Systematic Ab Initio Study of the Equilibrium Geometry and Vibrational Wavenumbers of Bismuthine.

(266) W. Thiel, Chimia 58, 276-280 (2004).
Ab Initio Vibration-Rotation Spectroscopy.

(265) J. C. Schöneboom and W. Thiel, J. Phys. Chem. B 108, 7468-7478 (2004).
The Resting State of P450cam: A QM/MM study.

(264) J. C. Schöneboom, S. Cohen, H. Lin, S. Shaik and W. Thiel, J. Am. Chem. Soc. 126, 4017-4034 (2004).
QM/MM Investigation of the Mechanism of C — H Hydroxylation of Camphor by Cytochrome P450cam: Theory Supports a Two-State Rebound Mechanism.

(263) Z. Chen, T. Heine, H. Jiao, A. Hirsch, W. Thiel and P. v. R. Schleyer, Chem. Eur. J. 10, 963-970 (2004).
Theoretical Studies on the Smallest Fullerene: from Monomer to Oligomers and Solid States.

(262) R. A. Wendt, K. Angermund, V. Jensen, W. Thiel and G. Fink, Macromol. Chem. Phys. 205, 308-318 (2004).
Ethene Copolymerization with Trialkylsilyl Protected Polar Norbornene Derivatives.

(261) C. Karafilidis, H. Hermann, A. Rufinska, B. Gabor, R. J. Mynott, G. Breitenbruch, C. Weidenthaler, J. Rust, W. Joppek, M. S. Brookhart, W. Thiel and G. Fink, Angew. Chem. 116, 2498-2500 (2004); Angew. Chem. Int. Ed. 43, 2444-2446 (2004).
Metallocene- Catalyzed C7-Linkage in the Hydrooligomerization of Norbornene via σ-Bond Metathesis: A New Insight into the Microstructure of Polynorbornene.

(260) Z. Chen, S. Nagase, A. Hirsch, R. C. Haddon, W. Thiel and P. v. R. Schleyer, Angew. Chem. 116, 1578-1580 (2004); Angew. Chem. Int. Ed. 43, 1552-1554 (2004).
Side-Wall Opening of Single-Wall Carbon Nanotubes (SWCNTs) by Chemical Modification: A Critical Theoretical Study.

(259) M. Bocola, N. Otte, K. E. Jaeger, M. T. Reetz und W. Thiel, ChemBioChem 5,  214-223 (2004).
Learning from Directed Evolution: Theoretical Investigations into Cooperative Mutations in Lipase Enantioselectivity.

2003

(258) S. P. de Visser, S. Shaik, P. K. Sharma, D. Kumar and W. Thiel, J. Am. Chem. Soc. 125, 15779-15788 (2003).
The Active Species of Horseradish Peroxidase (HRP) and Cytochrome P450: Two Electronic Chameleons.

(257) Z. Chen, A. Hirsch, S. Nagase, W. Thiel and P. v. R. Schleyer, J. Am. Chem. Soc. 125, 15507-15511 (2003).
Spherical Sila- and Germa-Homoaromaticity.

(256) Z. Chen, L. R. Sutton, D. Moran, A. Hirsch, W. Thiel and P. v. R. Schleyer, J. Org. Chem. 68, 8808-8814 (2003).
A Theoretical and Structural Investigation of Thiocarbon Anions.

(255) Z. Cao, Z. Zhou, H. Wan, Q. Zhang and W. Thiel, Inorg. Chem. 42, 6986-6988 (2003).
Density Functional Calculations on the Binding of Dinitrogen to the FeFe Cofactor in Fe-only Nitrogenase: FeFeco(µ6-N2) as Intermediate in Nitrogen Fixation.

(254) S. A. Funke, A. Eipper, M. T. Reetz, N. Otte, W. Thiel, G. van Pouderoyen, B. W. Dijkstra, K.-E. Jaeger and T. Eggert, Biocatal. Biotransform. 21, 67-73 (2003).
Directed Evolution of an Enantioselective Bacillus Subtilis Lipase.

(253) Z. Chen, H. Jiao, D. Moran, A. Hirsch, W. Thiel and P. v. R. Schleyer, J. Phys. Org. Chem. 16, 726-730 (2003).
Aromatic Stabilization in Heterofullerenes C48X12(X = N, P, B, Si).
(252) P. Sherwood, A. H. de Vries, M. F. Guest, G. Schreckenbach, C. R. A. Catlow, S. A. French, A. A. Sokol, S. T. Bromley, W. Thiel, A. J. Turner, S. Billeter, F. Terstegen, S. Thiel, J. Kendrick, S. C. Rogers, J. Casci, M. Watson, F. King, E. Karlsen, M. Sjøvoll, A. Fahmi, A. Schäfer and C. Lennartz, J. Mol. Struct. (Theochem) 632, 1-28 (2003).
QUASI: A General Purpose Implementation of the QM/MM Approach and its Application to Problems in Catalysis.

(251) T. Sternfeld, C. Thilgen, Z. Chen, S. Siefken, P. v. R. Schleyer, W. Thiel, F. Diederich and M. Rabinovitz, J. Org. Chem. 68, 4850-4854 (2003).
Fullerene Anions of Different Sizes and Shapes: A 13C NMR and Density-Functional Study.

(250) J. Breidung, L. Constantin, J. Demaison, L. Margulès and W. Thiel, Mol. Phys. 101, 1113-1122 (2003).
Ground State Rotational Spectrum, K = 3 Splittings, Ab Initio Anharmonic Force Field and Equilibrium Structure of Trifluoroamine.

(249) A. Koslowski, M. E. Beck and W. Thiel, J. Comput. Chem. 24, 714-726 (2003).
Implementation of a General Multireference Configuration Interaction Procedure with Analytic Gradients in a Semiempirical Context Using the Graphical Unitary Group Approach.

(248) C. E. Taylor, M. G. Cory, R. J. Bartlett and W. Thiel, Comput. Mater. Sci. 27, 204-211 (2003).
The Transfer Hamiltonian: A Tool for Large Scale Simulations with Quantum Mechanical Forces.

(247) Z. Chen, H. Jiao, G. Seifert, A. H. C. Horn, D. Yu, T. Clark, W. Thiel and P. v. R. Schleyer, J. Comput. Chem. 24, 948-953 (2003).
The Structure and Stability of Si60 and Ge60 Cages: A Computational Study.

(246) H. Jiao, Z. Chen, A. Hirsch and W. Thiel, J. Mol. Model. 9, 34-38 (2003).
Structures and Magnetic Properties of Mono-Doped Fullerenes C59Xn and C59X(6-n)-(X = B-, N+, P+, As+, Si) : Isoelectronic Analogues of C60 and C606-.

(245) Z. Chen, H. Jiao, D. Moran, A. Hirsch, W. Thiel and P. v. R. Schleyer, J. Phys. Chem. A 107, 2075-2079 (2003).
Structures and Stabilities of Endo- and Exohedral Dodecahedrane Complexes (X@C20H20 and XC20H20, X=H+, H, N, P, C-, Si-, O+, S+).

(244) E. Bernhardt, H. Willner, A. Kornath, J. Breidung, M. Bühl, V. Jonas and W. Thiel, J. Phys. Chem. A 107, 859-868 (2003).
D3d Ground-State Structure of V(CO)6: A Combined Matrix Isolation and Ab Initio Study of the Jahn-Teller Effect.

(243) W. Thiel, in "Handbook of Molecular Physics and Quantum Chemistry" (Ed. S. Wilson), Vol. 2, Wiley, Chichester, 2003, pp. 487-502.
Semiempirical Theories.

(242) Z. Zelinger, P. Dréan, A. Walters, J. R. A. Moreno, M. Bogey, H. Pernice, S. von Ahsen, H. Willner, J. Breidung, W. Thiel and H. Bürger, J. Chem. Phys. 118, 1214-1220 (2003).
Gas-Phase Detection of the FCO2 Radical by Millimeter Wave and High Resolution Infrared Spectroscopy Assisted by Ab Initio Calculations.
 
(241) Z. Chen, W. Thiel and A. Hirsch, Chem. Phys. Chem. 4, 93-97 (2003).
Reactivity of the Convex and Concave Surfaces of Single-Walled Carbon Nanotubes (SWCNTs) towards Addition Reactions: Dependence on the Carbon-Atom Pyramidalization.

(240) Z. Chen and W. Thiel, Chem. Phys. Lett. 367, 15-25 (2003).
Performance of Semiempirical Methods in Fullerene Chemistry: Relative Energies and Nucleus-Independent Chemical Shifts.
 

 

Forschungsthemen

Ab initio Methoden
Ab initio Methoden

Ab initio Methoden

Unter Verwendung hochkorrelierter ab initio Methoden berechnen wir die Vibrations-Rotations-Spektren kleiner Moleküle mit hoher Genauigkeit. Unsere früheren Arbeiten auf diesem Gebiet nutzten coupled cluster CCSD(T) Rechnungen in Verbindung mit einer störungstheoretischen Behandlung der Kernbewegung, um durch die genaue Vorhersage der spektroskopischen Konstanten kleiner reaktiver Moleküle deren spektroskopische Identifizierung zu erleichtern und die Analyse der hochaufgelösten Spektren zu unterstützen. In den letzten Jahren haben wir allgemeine Variationsmethoden für die Kernbewegung entwickelt und implementiert, mit denen die Vibrations-Rotations-Energien und Intensitäten für beliebige kleine Moleküle vorhergesagt werden können, inbesondere auch für nichtrigide Moleküle und für hochangeregte Rotationszustände. Diese Variationsrechnungen basieren auf hochgenauen ab initio (coupled cluster) Potentialflächen und Dipolmomentflächen. Aktuelle Anwendungen betreffen die Berechnung kompletter Linienlisten für Ammoniak (über 3 Millionen Übergänge) für astrophysikalische Zwecke, die Erklärung der beobachteten Intensitätsanomalien bei Oxadisulfan (HSOH) und theoretische Vorhersagen für Thioformaldehyd mit Wellenzahl-Genauigkeit. Im Bereich der elektronischen Spektroskopie verwenden wir ab initio Methoden, um theoretische Benchmarkdaten für elektronisch angeregte Zustände von typischen organischen Chromophoren zu erhalten.

Dichtefunktionaltheorie (DFT)
Dichtefunktionaltheorie (DFT)

Dichtefunktionaltheorie (DFT)

Mit DFT Methoden untersuchen wir Übergangsmetallverbindungen, um deren Eigenschaften zu verstehen und vorherzusagen, insbesondere im Hinblick auf die Elektronenstruktur und die katalytische Reaktivität. Viele unserer Arbeiten zur homogenen Katalyse erfolgen in enger Kooperation mit den experimentellen Gruppen an unserem Institut und zielen auf ein detailliertes Verständnis der experimentell untersuchten Reaktionen.
Derartige DFT Anwendungen umfassen Studien zu folgenden Themen:

  • Mechanismus der Ru-katalysierten Olefinmetathese,
  • Stereochemie der Zirconocen-katalysierten Olefinpolymerisation,
  • Aktivierung von Präkatalysatoren in der Pt- and Ru-katalysierten Hydrosilylierung,
  • Enantioselektivität der Rh-katalysierten Hydrierung,
  • Mechanismus von Pd-katalysierten Kreuzkupplungsreaktionen,
  • Ursprung der Selektivität bei der Pd-katalysierten allylischen Alkylierung,
  • Elektronenstruktur und Spektren von Eisen-Corrol-Komplexen,
  • Elektronenstruktur von Kohlenstoff(0)- und Stickstoff(I)-Koordinationsverbindungen.

DFT Methoden werden auch oft als QM Komponente bei QM/MM Untersuchungen von enzymatischen Reaktionen verwendet.

Semiempirische Methoden
Semiempirische Methoden

Semiempirische Methoden

Dieses Langzeitprojekt zielt auf die Entwicklung verbesserter semiempirischer quantenchemischer Methoden, mit denen immer größere Moleküle mit hinreichender Genauigkeit berechnet werden können. Dies umfasst auch die Entwicklung effizienterer Algorithmen und Computerprogramme. Anwendungen sind meist motiviert durch Anfragen experimenteller Partner oder durch aktuelle chemische Fragestellungen, sie dienen oft aber auch dazu, die Grenzen der neu entwickelten Methoden und Programme kennenzulernen.
Methodische Aktivitäten der letzten Jahren betreffen:

  • die Einführung von Orthogonalisierungskorrekturen auf NDDO Niveau,
  • die Parametrisierung der entsprechenden OM Verfahren,
  • die Implementierung der GUGACI Methode für semiempirische Methoden,
  • die Implementierung von linear skalierenden Techniken,
  • die Herleitung und Implementierung von analytischen Ableitungen,
  • die Nutzung genetischer Algorithmen für semiempirische Parametrisierungen,
  • die Implementierung der surface hopping Dynamik.

In früheren Jahren haben wir semiempirische Methoden vom MNDO-Typ bei ausgedehnten Studien an Fullerenen eingesetzt. Jetzt liegt unser Fokus auf der Photochemie großer organischer Chromophore, wobei wir auf OM2/GUGACI Niveau sowohl statische Rechnungen als auch surface hopping Simulationen durchführen. Untersucht werden beispielsweise Nucleobasen in der Gasphase, in wässriger Lösung und in DNA Oligomeren, ebenso wie fluoreszierende Proteine, molekulare Rotoren, photochemische Schalter und Retinalmodelle. Weiterhin verwenden wir semiempirische Methoden in QM/MM Molekulardynamik-Simulationen von enzymatischen Reaktionen.
 

Kombinierte quantenmechanische/molekülmechanische Methoden (QM/MM)
Kombinierte quantenmechanische/molekülmechanische Methoden (QM/MM)

Kombinierte quantenmechanische/molekülmechanische Methoden (QM/MM)

Auf diesem Forschungsgebiet geht es um Hybridansätze für große Systeme, bei denen das aktive Zentrum durch ein geeignetes quantenmechanisches Verfahren und die Umgebung durch ein klassisches Kraftfeld beschrieben werden. Der QM/MM Ansatz erlaubt eine maßgeschneiderte Modellierung komplexer Systeme, wobei der Rechenaufwand auf den chemisch relevanten Teil fokussiert ist. In diesem Projekt gilt ein wesentlicher Teil unserer Aktivitäten der Entwicklung verbesserter Methoden und Software. Bei den Anwendungen konzentrieren wir uns auf die Biokatalyse, insbesondere auf das mechanistische Verständnis enzymatischer Reaktionen und den Einfluss der Proteinumgebung auf die Reaktivität.
Methodische Beiträge betreffen:

  • die Definition geeigneter QM/MM Kopplungsschemata (Embedding),
  • den Einsatz hochkorrelierter ab initio Methoden als QM Komponente,
  • den Einsatz polarisierbarer  Kraftfelder vom Drude-Typ als MM Komponente,
  • die Entwicklung spezieller Techniken für QM/MM Geometrieoptimierungen,
  • die Implementierung von Methoden für QM/MM Freie-Energie-Rechnungen,
  • die Entwicklung von Multiskalenverfahren (QM/MM/Kontinuum),
  • die Erweiterung der QM/MM Methodik auf elektronisch angeregte Zustände,
  • die Implementierung des QM/MM-basierten Quanten-Refinements für die Röntgenstrukturanalyse von Proteinen,
  • die Entwicklung einer modularen QM/MM Softwareumgebung (ChemShell).

Auch wenn die QM/MM Technologie auf eine Vielzahl komplexer Systeme angewendet werden kann, interessieren wir uns hauptsächlich für enzymatische Reaktionen. In den letzten Jahren haben wir uns befasst mit der Biokatalyse durch Häm-Enzyme (z.B. Cytochrom P450), Molybdopterin-Enzyme (z.B. Xanthin-Oxidase), Cysteinproteasen, Fluorinasen, Lipasen, Chorismat-Mutase, p-Hydroxybenzoat-Hydroxylase und Cyclohexanon-Monooxygenase. Daneben untersuchen wir die spektroskopischen Eigenschaften von Proteinen mit QM/MM Methoden, beispielsweise die Raman-Spektren von Phycocyanin, die NMR-Spektren von Vanadium-haltigen Haloperoxidasen und die Elektronenspektren von fluoreszierenden Proteinen. Surface hopping QM/MM Simulationen erlauben darüber hinaus das Studium der Dynamik von elektronisch angeregten Chromophoren unter Einbeziehung der Umgebung.
 

 

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