Publications of Walter Thiel

Cui, G.; Cao, X.-Y.; Fang, W.-H.; Dolg, M.; Thiel, W. Photoinduced Gold(I)–Gold(I) Chemical Bonding in Dicyanoaurate Oligomers. Angewandte Chemie 2013, 125, 10471–10475.

Cui, G.; Cao, X.-Y.; Fang, W.-H.; Dolg, M.; Thiel, W. Photoinduced Gold(I)–Gold(I) Chemical Bonding in Dicyanoaurate Oligomers. Angewandte Chemie International Edition 2013, 52, 10281–10285.

Polyak, I.; Boulanger, E.; Sen, K.; Thiel, W. A Microiterative Intrinsic Reaction Coordinate Method for Large QM/MM Systems. Physical Chemistry Chemical Physics 2013, 15, 14188–14195.

Karasulu, B.; Patil, M.; Thiel, W. Amine Oxidation Mediated by Lysine-Specific Demethylase 1: Quantum Mechanics/Molecular Mechanics Insights into Mechanism and Role of Lysine 661. Journal of the American Chemical Society 2013, 135, 13400–13413.

Silva-Junior, M. R.; Mansurova, M.; Gärtner, W.; Thiel, W. Photophysics of Structurally Modified Flavin Derivatives in the Blue-Light Photoreceptor YtvA: A Combined Experimental and Theoretical Study. ChemBioChem: A European Journal of Chemical Biology 2013, 14, 1648–1661.

Yurchenko, S. N.; Tennyson, J.; Barber, R. J.; Thiel, W. Vibrational Transition Moments of CH₄ from First Principles. Journal of Molecular Spectroscopy 2013, 291, 69–76.

Marquardt, R.; Sagui, K.; Zheng, J.; Thiel, W.; Luckhaus, D.; Yurchenko, S.; Mariotti, F.; Quack, M. Global Analytical Potential Energy Surface for the Electronic Ground State of NH₃ from High Level Ab Initio Calculations. The Journal of Physical Chemistry A 2013, 117, 7502–7522.

Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W. Quantum Mechanics/Molecular Mechanics Dual Hamiltonian Free Energy Perturbation. The Journal of Chemical Physics 2013, 139, 064105/1–064105/11.

Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M. Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker 2013, 125, 8158–8161.

Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M. Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 2013, 52, 8000–8003.

Gámez, J. A.; Weingart, O.; Koslowski, A.; Thiel, W. Periodic Decay in the Photoisomerisation of p-Aminoazobenzene. Physical Chemistry Chemical Physics 2013, 15, 11814–11821.

Kumari, D.; Singh, H.; Patil, M.; Thiel, W.; Pant, C. S.; Banerjee, S. Synthesis, Characterization, Thermal and Computational Studies of Novel Tetra-Azido Esters as Energetic Plasticizers. Thermochimica Acta 2013, 562, 96–104.

Fortenberry, R. C.; Huang, X.; Yachmenev, A.; Thiel, W.; Lee, T. J. On the Use of Quartic Force Fields in Variational Calculations. Chemical Physics Letters 2013, 574, 1–12.

Wu, X.; Thiel, W.; Pezeshki, S.; Lin, H. Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models. Journal of Chemical Theory and Computation 2013, 9, 2672–2686.

Audisio, D.; Gopakumar, G.; Xie, L.-G.; Alves, L. G.; Wirtz, C.; Martins, A. M.; Thiel, W.; Farès, C.; Maulide, N. Palladium-Catalyzed Allylic Substitution at Four-Membered-Ring Systems: Formation of η¹-Allyl Complexes and Electrocyclic Ring Opening. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 2013, 52, 6313–6316.

Spörkel, L.; Cui, G.; Thiel, W. Photodynamics of Schiff Base Salicylideneaniline: Trajectory Surface-Hopping Simulations. The Journal of Physical Chemistry A 2013, 117, 4574–4583.

Khan, S.; Gopakumar, G.; Thiel, W.; Alcarazo, M. Stabilisierung Zweifach Koordinierter [GeCl]⁺-Kationen durch σ- und π-Donorfähigkeit eines Einzähnigen Carbodiphosphorans. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker 2013, 125, 5755–5758.

Khan, S.; Gopakumar, G.; Thiel, W.; Alcarazo, M. Stabilization of a Two-Coordinate [GeCl]⁺ Cation by Simultaneous σ and π Donation from a Monodentate Carbodiphosphorane. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 2013, 52, 5644–5647.

Huang, X.; Patil, M.; Farès, C.; Thiel, W.; Maulide, N. Sulfur(IV)-Mediated Transformations: From Ylide Transfer to Metal-Free Arylation of Carbonyl Compounds. Journal of the American Chemical Society 2013, 135, 7312–7323.

Polyak, I.; Reetz, M. T.; Thiel, W. Quantum Mechanical/Molecular Mechanical Study on the Enantioselectivity of the Enzymatic Baeyer–Villiger Reaction of 4-Hydroxycyclohexanone. The Journal of Physical Chemistry B 2013, 117, 4993–5001.