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 125 (39), pp. 10471 - 10475 (2013)

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 52 (39), pp. 10281 - 10285 (2013)

Polyak, I.; Boulanger, E.; Sen, K.; Thiel, W.: A microiterative intrinsic reaction coordinate method for large QM/MM systems. Physical Chemistry Chemical Physics 15 (34), pp. 14188 - 14195 (2013)

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 135 (36), pp. 13400 - 13413 (2013)

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 14 (13), pp. 1648 - 1661 (2013)

Yurchenko, S. N.; Tennyson, J.; Barber, R. J.; Thiel, W.: Vibrational transition moments of CH₄ from first principles. Journal of Molecular Spectroscopy 291, pp. 69 - 76 (2013)

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 117 (32), pp. 7502 - 7522 (2013)

Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W.: Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. The Journal of Chemical Physics 139, pp. 064105/1 - 064105/11 (2013)

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 125 (31), pp. 8158 - 8161 (2013)

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 52 (31), pp. 8000 - 8003 (2013)

Gámez, J. A.; Weingart, O.; Koslowski, A.; Thiel, W.: Periodic decay in the photoisomerisation of p-aminoazobenzene. Physical Chemistry Chemical Physics 15 (28), pp. 11814 - 11821 (2013)

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 562, pp. 96 - 104 (2013)

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 574, pp. 1 - 12 (2013)

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 9 (6), pp. 2672 - 2686 (2013)

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 52 (24), pp. 6313 - 6316 (2013)

Spörkel, L.; Cui, G.; Thiel, W.: Photodynamics of Schiff Base Salicylideneaniline: Trajectory Surface-Hopping Simulations. The Journal of Physical Chemistry A 117 (22), pp. 4574 - 4583 (2013)

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 125 (21), pp. 5755 - 5758 (2013)

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 52 (21), pp. 5644 - 5647 (2013)

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 135 (19), pp. 7312 - 7323 (2013)

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 117 (17), pp. 4993 - 5001 (2013)