Zeitschriftenartikel (40)

2013
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Lifchits, O.; Mahlau, M.; Reisinger, C. M.; Lee, A.; Farès, C.; Polyak, I.; Gopakumar, G.; Thiel, W.; List, B. The Cinchona Primary Amine-Catalyzed Asymmetric Epoxidation and Hydroperoxidation of α,β-Unsaturated Carbonyl Compounds with Hydrogen Peroxide. Journal of the American Chemical Society 2013, 135, 6677–6693.
Zeitschriftenartikel
Liao, R.-Z.; Thiel, W. On the Effect of Varying Constraints in the Quantum Mechanics Only Modeling of Enzymatic Reactions: The Case of Acetylene Hydratase. The Journal of Physical Chemistry B 2013, 117, 3954–3961.
Zeitschriftenartikel
Patil, M.; Loerbroks, C.; Thiel, W. Mechanism of the Pummerer Reaction: A Computational Study. Organic Letters 2013, 15, 1682–1685.
Zeitschriftenartikel
Götze, J. P.; Thiel, W. TD-DFT and DFT/MRCI study of electronic excitations in Violaxanthin and Zeaxanthin. Chemical Physics 2013, 415, 247–255.
Zeitschriftenartikel
Čorić, I.; Kim, J. H.; Vlaar, T.; Patil, M.; Thiel, W.; List, B. Brønsted Acid Catalyzed Asymmetric SN2-Type O-Alkylations. Angewandte Chemie International Edition 2013, 52, 3490–3493.
Zeitschriftenartikel
Crespo-Otero, R.; Bravo-Rodriguez, K.; Roy, S.; Benighaus, T.; Thiel, W.; Sander, W.; Sánchez-García, E. Interactions of Aromatic Radicals with Water. ChemPhysChem 2013, 14, 805–811.
Zeitschriftenartikel
Kozma, Á.; Gopakumar, G.; Farès, C.; Thiel, W.; Alcarazo, M. Synthesis and Structure of Carbene-Stabilized N-Centered Cations [L2N]+, [L2NR]2+, [LNR3]2+, and [L3N]3+. Chemistry – A European Journal 2013, 19, 3542–3546.
Zeitschriftenartikel
Liao, R.-Z.; Thiel, W. Determinants of Regioselectivity and Chemoselectivity in Fosfomycin Resistance Protein FosA from QM/MM Calculations. The Journal of Physical Chemistry B 2013, 117, 1326–1336.
Zeitschriftenartikel
Grebner, C.; Kästner, J.; Thiel, W.; Engels, B. A New Tabu-Search-Based Algorithm for Solvation of Proteins. Journal of Chemical Theory and Computation 2013, 9, 814–821.
Zeitschriftenartikel
Sen, K.; Crespo-Otero, R.; Weingart, O.; Thiel, W.; Barbatti, M. Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. Journal of Chemical Theory and Computation 2013, 9, 533–542.
Zeitschriftenartikel
Cui, G.; Thiel, W. Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker 2013, 125, 451–454.
Zeitschriftenartikel
Cui, G.; Thiel, W. Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 2013, 52, 433–436.
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