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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
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
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
since 2012
Member of the Board of Governors, German Chemical Society
since 2012
Editorial Advisory Board, Accounts of Chemical Research
2012–2013
Editorial Advisory Board, ACS Catalysis
since 2011
President, World Association of Theoretical and Computational Chemists
since 2011
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
since 2004
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
since 1997
Advisory Editor, Theoretical Chemistry Accounts
1990–1992
Speaker, DFG-Forschergruppe: Reaktive Moleküle
1986–1992
Member of the Board, Institut für Angewandte Informatik, Wuppertal
2014

(514) Q. Zhang, X. Chen, G. Cui, W.-H. Fang und W. Thiel, Angew. Chem. 126, 8793-8797 (2014); Angew. Chem. Int. Ed. 53, 8649-8653 (2014).
Concerted Asynchronous Hula-Twist Photoisomerization in the S65T/H148D Mutant of Green Fluorescent Protein.

(513) W. Thiel, Angew. Chem. 126, 8748-8757 (2014); Angew. Chem. Int. Ed. 53, 8605-8613 (2014).
Computational Catalysis – Past, Present, and Future.

(512) G. Cui und W. Thiel, J. Phys. Chem. Lett. 5, 2682-2687 (2014).   
Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study.

(511) L. Gu, G. Gopakumar, P. Gualco, W. Thiel, and M. Alcarazo, Chem. Eur. J. 20, 8575-8578 (2014).
Bis- and Tris(pyrazoyl)borate/Methane Stabilized PIII-centered Cations.

(510) K. Sen, R. Crespo-Otero, W. Thiel, and M. Barbatti, Comput. Theor. Chem. 1040-1041, 237-242 (2014).
Electronic Structure of Fullerene-Squaraine Complexes for Photovoltaic Devices.

(509) S. Shaik, H. Chen, D. Usharani, and W. Thiel, in: Drug Metabolism Prediction, J. Kirchmair (Ed.), Wiley-VCH, Weinheim, 2014; Chapter 6, pp. 133-177.
QM/MM Studies of Structure and Reactivity of Cytochrome P450 Enzymes: Methodology and Selected Applications.

(508) D. Escudero and W. Thiel, J. Chem. Phys. 140, 194105/1-8 (2014).
Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes.

(507) T. Saito and W. Thiel, J. Phys. Chem. B 118, 5034-5043 (2014).
Quantum Mechanics/Molecular Mechanics Study of Oxygen Binding in Hemocyanin.

(506) E. Boulanger and W. Thiel, J. Chem. Theory Comput. 10, 1795-1809 (2014).
Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field.

(505) K. Sen and W. Thiel, J. Phys. Chem. B 118, 2810-2820 (2014).
Role of Two Alternate Water Networks in Compound I Formation in P450EryF.

(504) C. M. Marian, S. Nakagawa, V. Rai-Constapel, B. Karasulu, and W. Thiel, J. Phys. Chem. B 118, 1743-1753 (2014).
Photophysics of Flavin Derivatives Absorbing in the Blue-Green Region: Thioflavins as Potential Cofactors of Photoswitches.

(503) L. Spörkel, G. Cui, A. Koslowski, and W. Thiel, J. Phys. Chem. A 118, 152-157 (2014).
Nonequilibrium H/D Isotope Effects from Trajectory-based Nonadiabatic Dynamics.

(502) G. Seidel, B. Gabor, R. Goddard, B. Heggen, W. Thiel, and A. Fürstner, Angew. Chem. 126, 898-901 (2014); Angew. Chem. Int. Ed. 53, 879-882 (2014).
Gold Carbenoids: Lessons Learnt from a Transmetalation Approach.

(501) J. A. Gámez, A. Koslowski, and W. Thiel, RSC Adv. 4, 1886-1889 (2014).
Enhanced E → Z Photoisomerisation in 2-Aminoazobenzene.

(500) W. Thiel, WIREs Comput. Mol. Sci. 4, 145-157 (2014).
Semiempirical Quantum-Chemical Methods.

2013
(499) J. Carreras, G. Gopakumar, A. Gimeno, P. Linowski, J. Petuškova, W. Thiel, and M. Alcarazo, J. Am. Chem. Soc. 135, 18815-18823 (2013).
Polycationic Ligands in Gold Catalysis: Synthesis and Applications of Extremely π-Acidic Catalysts.

(498) J. P. Götze, B. Karasulu, and W. Thiel, J. Chem. Phys. 139, 234108/1-8 (2013).
Computing UV/vis Spectra from the Adiabatic and Vertical Franck-Condon Schemes with the Use of Cartesian and Internal Coordinates.

(497) A. Yachmenev, I. Polyak, and W. Thiel, J. Chem. Phys. 139, 204308 (2013).
Theoretical Rotation-Vibration Spectrum of Thioformaldehyde.
 
(496) W. Thiel and G. Hummer, Nature 504, 96-97 (2013).
Nobel 2013 Chemistry: Methods for Computational Chemistry.
 
(495) W. Thiel, Nachr. Chem. 61, 1095-1096 (2013).
Komplexe chemische Systeme realistisch modellieren.
 
(494) C. Loerbroks, R. Rinaldi, and W. Thiel, Chem. Eur. J. 19, 16282-16294 (2013).
The Electronic Nature of 1,4-β-Glycosidic Bond and its Chemical Environment: DFT Insights into Cellulose Chemistry.
 
(493) D. Escudero, E. Heuser, R. J. Meier, M. Schäferling, W. Thiel, and E. Holder, Chem. Eur. J. 19, 15639-15644 (2013).
Unveiling Photodeactivation Pathways for a New Iridium(III) Cyclometalated Complex.
 
(492) S. N. Yurchenko, J. Tennyson, R. J. Barber, and W. Thiel, J. Mol. Spectrosc. 291, 69-76 (2013).(491) R.-Z. Liao and W. Thiel, J. Comput. Chem. 34, 2389-2397 (2013).
Convergence in the QM-only and QM/MM Modeling of Enzymatic Reactions: A Case Study for Acetylene Hydratase.

(490) G. Cui, X.-Y. Cao, W.-H. Fang, M. Dolg, and W. Thiel, Angew. Chem. 125, 10471-10475 (2013); Angew. Chem. Int. Ed. 52, 10281-10285 (2013).
Photoinduced Gold(I)‒Gold(I) Chemical Bonding in Dicyanoaurate Oligomers.

(489) B. Karasulu, M. Patil, and W. Thiel, J. Am. Chem. Soc. 135, 13400-13413 (2013).
Amine Oxidation Mediated by Lysine-Specific Demethylase 1: Quantum Mechanics/Molecular Mechanics Insights into Mechanism and Role of Lysine 661.

(488) M. R. Silva-Junior, M. Mansurova, W. Gärtner, and W. Thiel, ChemBioChem 14, 1648-1661 (2013).
Photophysics of Structurally Modified Flavin Derivates in the Blue-Light Photoreceptor Ytva: A Combined Experimental and Theoretical Study.
 
(487) R. Marquardt, K. Sagui, J. Zheng, W. Thiel, D. Luckhaus, S. Yurchenko, F. Mariotti, and M. Quack, J. Phys. Chem. A 117, 7502-7522 (2013).
Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level ab Initio Calculations.

(486) I. Polyak, T. Benighaus, E. Boulanger, and W. Thiel, J. Chem. Phys. 139, 064104/1-11 (2013).
Quantum Mechanics/Molecular Mechanics Dual Hamiltonian Free Energy Perturbation.

(485) I. Polyak, E. Boulanger, K. Sen, and W. Thiel, Phys. Chem. Chem. Phys. 15, 14188-14195 (2013).
A Microiterative Intrinsic Reaction Coordinate Method for Large QM/MM Systems.

(484) E. Boulanger, A. Anoop, D. Nachtigallova, W. Thiel, and M. Barbatti, Angew. Chem. 125, 8158-8161 (2013); Angew. Chem. Int. Ed. 52, 8000-8003 (2013).
Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN.

(483) J. A. Gámez, O. Weingart, A. Koslowski, and W. Thiel, Phys. Chem. Chem. Phys. 15, 11814-11821 (2013).
Periodic Decay in the Photoisomerisation of p-Aminobenzene.
 
(482) X. Wu, W. Thiel, S. Pezeshki, and H. Lin, J. Chem. Theory Comput. 9, 2672-2686 (2013).
Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models.
 
(481) L. Spörkel, G. Cui, and W. Thiel, J. Phys. Chem. A 117, 4574-4583 (2013).
Photodynamics of Schiff Base Salicylideneaniline: Trajectory Surface-Hopping Simulations.
 
(480) D. Audisio, G. Gopakumar, L.-G. Xie, L. G. Alves, C. Wirtz, A. M. Martins, W. Thiel, C. Farès, and N. Maulide, Angew. Chem. 125, 6434-6438 (2013); Angew. Chem. Int. Ed. 52, 6313-6316 (2013).
Palladium-Catalyzed Allylic Substitution at Four Membered Cyclic Systems: Formation of ƞ1-Allyl Complexes and Electrocyclic Ring Opening.
 
(479) R. C. Fortenberry, X. Huang, A. Yachmenev, W. Thiel, and T. J. Lee,  Chem. Phys. Lett. 574, 1-12 (2013).
On the Use of Quartic Force Fields in Variational Calculations.
 
(478) D. Kumari, H. Singh, M. Patil, W. Thiel, C. S. Pant, and S. Banerjee, Thermochim. Acta 562, 96-104 (2013).
Synthesis, Characterization, Thermal and Computational Studies of Novel Tetra-Azido Esters as Energetic Plasticizers.
 
(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
Quantum Mechanics 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-García, 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 P. 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. Gámez, 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. Sánchez-García, 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), Chapter 12, World Scientific Publishing, Singapore, 2011, pp. 463-496.
Nonadiabatic 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), Vol. 1, Wiley, Chicester, UK, 2011, 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.

2007

(350) T. W. Keal, A. Koslowski, and W. Thiel, Theor. Chem. Acc. 118, 837-844 (2007).
Comparison of Algorithms for Conical Intersection Optimisation Using Semiempirical Methods.

(349) S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126-140 (2007).
Theoretical ROVibrational Energies (TROVE): A Robust Numerical Approach to the Calculation of Rovibrational Energies for Polyatomic Molecules.

(348) M. A. Mroginski, F. Mark, W. Thiel, and P. Hildebrandt, Biophys. J. 93, 1885-1894 (2007).
Quantum Mechanics/Molecular Mechanics Calculation of the Raman Spectra of the Phycocyanobilin Chromophore in α-C-Phycocyanin.

(347) Z. Cao, Y. Mo, and W. Thiel, Angew. Chem. 119, 6935-6939 (2007); Angew. Chem. Int. Ed. 46, 6811-6815 (2007).
Deprotonation Mechanism of NH4+ in the Escherichia coli Ammonium Transporter AmtB: Insight from QM and QM/MM calculations.

(346) P. R. Bunker, W. P. Kraemer, S. N. Yurchenko, W. Thiel, C. F. Neese, J. L. Gottfried, and P. Jensen, Mol. Phys. 105, 1369-1376 (2007).
New Potential Energy Surfaces for the X and à States of CH2+.

(345) A. Altun, S. Shaik, and W. Thiel, J. Am. Chem. Soc. 129, 8978-8987 (2007).
What is the Active Species of Cytochrome P450 during Camphor Hydroxylation? QM/MM Studies of Different Electronic States of Compound I and of Reduced and Oxidized Iron-Oxo Intermediates.

(344) J. Zheng, A. Altun, and W. Thiel, J. Comput. Chem. 28, 2147-2158 (2007).
Common System Setup for the Entire Catalytic Cycle of Cytochrome P450cam in Quantum Mechanical/Molecular Mechnical Studies.

(343) T. Tuttle, E. Kraka, W. Thiel, and D. Cremer, J. Phys. Chem. B 111, 8321-8328 (2007).
A QM/MM Study of the Bergman Reaction of Dynemicin A in the Minor Groove of DNA.

(342) D. P. Geerke, S. Thiel, W. Thiel, and W. F. van Gunsteren, J. Chem. Theory Comp. 3, 1499-1509 (2007).
Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization.

(341) B. Ganguly, D. Koley, and W. Thiel, Tetrahedron 63, 7970-7976 (2007).
Intra-annular Cyclophane Diamines as Proton Sponges: A Computational Study.

(340) D. A. Jose, P. Kar, D. Koley, B. Ganguly, W. Thiel, G. Ramakrishna, D. K. Palit, H. N. Ghosh, and A. Das, Inorg. Chem. 46, 5576-5584 (2007).
Phenol and Catechol-Based Ruthenium(II) Polypyridyl Complexes as Colorimetric Sensors for Fluoride Ion.

(339) N. Otte, M. Scholten, and W. Thiel, J. Phys. Chem. A 111, 5751-5755 (2007).
Looking at Self-Consistent-Charge Density Functional Tight Binding from a Semiempirical Perspective.

(338) T. Tuttle and W. Thiel, J. Phys. Chem. B 111, 7665-7674 (2007).
Substrate Orientation in 4-Oxalocrotonate Tautomerase and its Effect on QM/MM Energy Profiles.

(337) W. Thiel, in "Molecular Quantum Mechanics: Analytic Gradients and Beyond" (Eds.: A. G. Csaszar, G. Fogarasi, H. F. Schaefer, and P. G. Szalay), ELTE Institute of Chemistry, Budapest, 2007, pp. 119-121.
Fast Semiempirical Calculations.

(336) M. P. Waller, M. Bühl, K. R. Geethalakshmi, D. Wang, and W. Thiel, Chem. Eur. J. 13, 4723-4732 (2007).
51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase.

(335) J. Kästner, S. Thiel, H. M. Senn, P. Sherwood, and W. Thiel, J. Chem. Theory Comp. 3, 1064-1072 (2007).
Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding.

(334) C. Karafilidis, K. Angermund, B. Gabor, A. Rufińska, R. J. Mynott, G. Breitenbruch, W. Thiel, and G. Fink, Angew. Chem. 119, 3819-3823 (2007); Angew. Chem. Int. Ed. 46,3745-3749 (2007).
Helical Microstructure of Polynorbornene.

(333) T. Tuttle, D. Wang, W. Thiel, J. Köhler, M. Hofmann, and J. Weis, J. Organomet.Chem. 692, 2282-2290 (2007).
Mechanism of Olefin Hydrosilylation Catalyzed by [RuCl(NCCH3)5]+: A DFT Study.

(332) H. M. Senn and W. Thiel, Curr. Opin. Chem. Biol. 11, 182-187 (2007).
QM/MM Studies of Enzymes.

(331) M. Mladenovic, T. Schirmeister, S. Thiel, W. Thiel, and B. Engels, ChemMedChem 2, 135-149 (2007).
About the Importance of the Active Site Histidine for the Activity of Epoxide or Aziridine Based Inhibitors of Cysteine Proteases.

(330) H. M. Senn and W. Thiel, Top. Curr. Chem. 268, 173-290 (2007).
QM/MM Methods for Biological Systems.

(329) M. T. Reetz, M. Puls, J. D. Carballeira, A. Vogel, K.-E. Jaeger, T. Eggert, W. Thiel, M. Bocola, and N. Otte, ChemBioChem 8, 106-112 (2007).
Learning from Directed Evolution: Further Lessons from Theoretical Investigations into Cooperative Mutations in Lipase Enantioselectivity.

(328) A. Fürstner, D. Kirk, M. D. B. Fenster, C. Assa, D. De Souza, C. Nevado, C. T. Tuttle, W. Thiel, and O. Müller, Chem. Eur. J. 13, 115-134 (2007).
Latrunculin Analogues with Improved Biological Profiles by "Diverted Total Synthesis": Preparation, Evaluation and Computational Analysis.

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 "Remote Sensing of the Atmosphere for Environment Security" (Ed.: A. Perrin), 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.

(307) L. J. Goossen, D. Koley, H. L. Hermann, and W. Thiel, Organometallics 25, 54-67 (2006).
Palladium Monophosphine Intermediates in Catalytic Cross-Coupling Reactions: A DFT Study.

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, and 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, and 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.
 

 

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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    Dr. Gámez Martinez, José Antonio

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  • Dr. Rong-Zhen Liao

    Dr. Liao, Rong-Zhen

    rongzhenliao((atsign))gmail.com

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    Lickfeld, Monika

    +49(0)208/306-2341/-2151

    lickfeld((atsign))kofo.mpg.de

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    Prof. Dr. Lin, Hai

    hailinhai((atsign))gmail.com

  •  Claudia Loerbroks

    Loerbroks, Claudia

    +49(0)208/306-2163

    loerbroks((atsign))kofo.mpg.de

  •  You Lu

    Lu, You

    yoolue((atsign))gmail.com

  •  Alexander Nikiforov

    Nikiforov, Alexander

    +49(0)208/306-2157

    nikiforov((atsign))kofo.mpg.de

  •  Alec Owens

    Owens, Alec

    +49(0)208/306-2137

    owens((atsign))kofo.mpg.de

  • Dr. Mahendra Patil

    Dr. Patil, Mahendra

    mahendra((atsign))kofo.mpg.de

  •  Iakov Polyak

    Polyak, Iakov

    polyak((atsign))kofo.mpg.de

  • Dr. Mario Ramos da Silva jun.

    Dr. Ramos da Silva jun., Mario

    mario((atsign))kofo.mpg.de

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    Dr. Saito, Toru

    saito((atsign))kofo.mpg.de

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    Scheifhacken, Ursula

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    Dr. Sen, Kakali

    sen((atsign))kofo.mpg.de

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    Spörkel, Lasse Jona

    +49(0)208/306-2165

    spoerkel((atsign))kofo.mpg.de

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    Prof. Dr. Thiel, Walter

    +49(0)208/306-2150

    thiel((atsign))kofo.mpg.de

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    Dr. Tuna, Deniz

    +49(0)208/306-2155

    tuna((atsign))kofo.mpg.de

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    van Rijn, Jeaphianne

    +49(0)208/306-2154

    ryn((atsign))kofo.mpg.de

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    Vasilevskaya, Tatiana

    +49(0)208/306-2157

    vasilevskaya((atsign))kofo.mpg.de

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    Dr. Weingart, Oliver

    weingart((atsign))kofo.mpg.de

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    Dr. Wolf, Lawrence

    +49(0)208/306-2148

    lwolf((atsign))kofo.mpg.de

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    Dr. Wu, Xin

    +49(0)208/306-2154

    xwu((atsign))kofo.mpg.de

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    Dr. Yachmenev, Andrey

    andrey((atsign))kofo.mpg.de

  • Dr. Yiying Zheng

    Dr. Zheng, Yiying

    +49(0)208/306-2148

    yzheng((atsign))kofo.mpg.de