Publikationen

Zeitschriftenartikel (24)

2011
Zeitschriftenartikel
Petuškova, J.; Patil, M.; Holle, S.; Lehmann, C. W.; Thiel, W.; Alcarazo, M. Synthesis, Structure, and Reactivity of Carbene-Stabilized Phosphorus(III)-Centered Trications [L3P]3+. Journal of the American Chemical Society 2011, 133, 20758–20760.
Zeitschriftenartikel
Benighaus, T.; Thiel, W. Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2011, 7, 238–249.
Zeitschriftenartikel
Breidung, J.; Thiel, W. Prediction of Vibrational Spectra from Ab Initio Theory. 2011, 1.
Zeitschriftenartikel
Doron, D.; Major, D. T.; Kohen, A.; Thiel, W.; Wu, X. Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2011, 7, 3420–3437.
Zeitschriftenartikel
Hsiao, Y. W.; Thiel, W. pB(2) Intermediate of the Photoactive Yellow Protein: Structure and Excitation Energies. Journal of Physical Chemistry B 2011, 115, 2097–2106.
Zeitschriftenartikel
Inés, B.; Patil, M.; Carreras, J.; Goddard, R.; Thiel, W.; Alcarazo, M. Synthesis, Structure, and Reactivity of a Dihydrido Borenium Cation. Angewandte Chemie-International Edition 2011, 50, 8400–8403.
Zeitschriftenartikel
Ines, B.; Patil, M.; Carreras, J.; Goddard, R.; Thiel, W.; Alcarazo, M. Synthese, Struktur und Reaktivität eines Dihydridoboreniumkations. Angewandte Chemie 2011, 123, 8550–8553.
Zeitschriftenartikel
Kazaryan, A.; Lan, Z. G.; Schäfer, L. V.; Thiel, W.; Filatov, M. Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor. Journal of Chemical Theory and Computation 2011, 7, 2189–2199.
Zeitschriftenartikel
Korth, M.; Thiel, W. Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules. Journal of Chemical Theory and Computation 2011, 7, 2929–2936.
Zeitschriftenartikel
Kumar, D.; Altun, A.; Shaik, S.; Thiel, W. Water as biocatalyst in cytochrome P450. Faraday Discussions 2011, 148, 373–383.
Zeitschriftenartikel
Kumar, D.; Thiel, W.; de Visser, S. P. Theoretical Study on the Mechanism of the Oxygen Activation Process in Cysteine Dioxygenase Enzymes. Journal of the American Chemical Society 2011, 133, 3869–3882.
Zeitschriftenartikel
Lan, Z. G.; Lu, Y.; Fabiano, E.; Thiel, W. QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution. ChemPhysChem 2011, 12, 1989–1998.
Zeitschriftenartikel
Lu, Y.; Lan, Z. G.; Thiel, W. Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands. Angewandte Chemie-International Edition 2011, 50, 6864–6867.
Zeitschriftenartikel
Lu, Y.; Lan, Z. G.; Thiel, W. Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands. Angewandte Chemie 2011, 123, 6996–6999.
Zeitschriftenartikel
Meletis, P.; Patil, M.; Thiel, W.; Frank, W.; Braun, M. Enantioselective and Diastereoselective Tsuji-Trost Allylic Alkylation of Lactones: An Experimental and Computational Study. Chemistry-A European Journal 2011, 17, 11243–11249.
Zeitschriftenartikel
Metzelthin, A.; Sánchez-García, E.; Birer, O.; Schwaab, G.; Thiel, W.; Sander, W.; Havenith, M. Acetylene•••Furan Trimer Formation at 0.37 K as a Model for Ultracold Aggregation of Non- and Weakly Polar Molecules. ChemPhysChem 2011, 12, 2009–2017.
Zeitschriftenartikel
Metz, S.; Thiel, W. Theoretical studies on the reactivity of molybdenum enzymes. Coordination Chemistry Reviews 2011, 255, 1085–1103.
Zeitschriftenartikel
Ramalho, T. C.; Pereira, D. H.; Thiel, W. Thermal and Solvent Effects On NMR Indirect Spin-Spin Coupling Constants of a Prototypical Chagas Disease Drug. Journal of Physical Chemistry A 2011, 115, 13504–13512.
Zeitschriftenartikel
Thiel, W. Theoretical Chemistry-Quo Vadis? Angewandte Chemie-International Edition 2011, 50, 9216–9217.
Zeitschriftenartikel
Thiel, W. Theoretische Chemie – Quo Vadis? Angewandte Chemie 2011, 123, 9382–9384.
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