Publikationen von Walter Thiel
Alle Typen
Zeitschriftenartikel (627)
2016
Zeitschriftenartikel
138 (30), S. 9429 - 9432 (2016)
Nitrated Confined Imidodiphosphates Enable a Catalytic Asymmetric Oxa-Pictet–Spengler Reaction. Journal of the American Chemical Society
Zeitschriftenartikel
37 (19), S. 1801 - 1809 (2016)
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2. Journal of Computational Chemistry
Zeitschriftenartikel
55 (27), S. 7693 - 7697 (2016)
The Organocatalytic Approach to Enantiopure 2H- and 3H- Pyrroles: Inhibitors of the Hedgehog Signaling Pathway. Angewandte Chemie International Edition
Zeitschriftenartikel
138 (21), S. 6869 - 6877 (2016)
α-Cationic Arsines: Synthesis, Structure, Reactivity, and Applications. Journal of the American Chemical Society
Zeitschriftenartikel
7 (6), S. 3879 - 3891 (2016)
Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant. Chemical Science
Zeitschriftenartikel
26 (3), S. 209 - 211 (2016)
Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations. Mendeleev Communications
Zeitschriftenartikel
Competitive Hydrogen Atom Transfer to Oxyl- and Peroxyl Radicals in the Cu-Catalyzed Oxidative Coupling of N-Aryl Tetrahydroisoquinolines Using tert-Butyl Hydroperoxide. ACS Catalysis (6), S. 3253 - 3261 (2016)
Zeitschriftenartikel
138 (13), S. 4502 - 4511 (2016)
Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics. Journal of the American Chemical Society
Zeitschriftenartikel
12 (3), S. 1097 - 1120 (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation
Zeitschriftenartikel
12 (3), S. 1082 - 1096 (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. Journal of Chemical Theory and Computation
Zeitschriftenartikel
804, S. 42 - 47 (2016)
Theoretical investigation on the mechanism of iron catalyzed cross coupling reactions via ferrate intermediates. Journal of Organometallic Chemistry
Zeitschriftenartikel
138 (5), S. 1689 - 1697 (2016)
Switching the Spin State of Diphenylcarbene via Halogen Bonding. Journal of the American Chemical Society
Zeitschriftenartikel
12 (2), S. 753 - 764 (2016)
Excited-State Proton-Transfer-Induced Trapping Enhances the Fluorescence Emission of a Locked GFP Chromophore. Journal of Chemical Theory and Computation
Zeitschriftenartikel
55 (6), S. 2067 - 2072 (2016)
How Photoisomerization Drives Peptide Folding and Unfolding: Insights from QM/MM and MM Dynamics Simulations. Angewandte Chemie International Edition
Zeitschriftenartikel
Mechanism of Ylide Transfer to Carbonyl Compounds: Density Functional Calculations. European Journal of Organic Chemistry (4), S. 830 - 839 (2016)
Zeitschriftenartikel
37 (2), S. 280 - 285 (2016)
Cyclization of an α,β-Unsaturated Hydrazone Catalyzed by a BINOL-Phosphoric Acid: Pericyclic or Not? Journal of Computational Chemistry
Zeitschriftenartikel
7 (1), S. 105 - 110 (2016)
Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency. The Journal of Physical Chemistry Letters
Zeitschriftenartikel
6, 1601232 (2016)
On the Effect of Prevalent Carbazole Homocoupling Defects on the Photovoltaic Performance of PCDTBT:PC71BM Solar Cells. Advanced Energy Materials
Zeitschriftenartikel
93 (5), S. 052506/1 - 052506/5 (2016)
Enhanced sensitivity to a possible variation of the proton-to-electron mass ratio in ammonia. Physical Review A
Zeitschriftenartikel
144, S. 194108/1 - 194108/8 (2016)
Adaptive time steps in trajectory surface hopping simulations. The Journal of Chemical Physics