Publikationen
Zeitschriftenartikel (34)
2016
Zeitschriftenartikel
Monaco, M. R.; Fazzi, D.; Tsuji, N.; Leutzsch, M.; Liao, S.; Thiel, W.; List, B. The Activation of Carboxylic Acids via Self-Assembly Asymmetric Organocatalysis: A Combined Experimental and Computational Investigation. Journal of the American Chemical Society 2016, 138, 14740–14749.
Zeitschriftenartikel
Xie, Y.; Cheng, G.-J.; Lee, S.; Kaib, P. S. J.; Thiel, W.; List, B. Catalytic Asymmetric Vinylogous Prins Cyclization: A Highly Diastereo- and Enantioselective Entry to Tetrahydrofurans. Journal of the American Chemical Society 2016, 138, 14538–14541.
Zeitschriftenartikel
Thiel, W. Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation. Angewandte Chemie International Edition 2016, 55, 14009–14013.
; ; ; ;
Zeitschriftenartikel
König, G.; ; ; ; ; ; Dral, P. O.; ; ; ; Thiel, W.; Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge. Journal of Computer-Aided Molecular Design 2016, 30, 989–1006.
Zeitschriftenartikel
Dral, P. O.; ; ; Thiel, W.; ; Stability of odd versus even electron gas-phase (quasi)molecular ions derived from pyridine-substituted N-heterotriangulenes. ChemPlusChem 2016, 204–211.
;
Zeitschriftenartikel
Sokkar, P.; ; ; Thiel, W.; ; Sanchez-Garcia, E.; Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures. Nature Communications 2016, 7, 12968 .
;
Zeitschriftenartikel
Tuna, D.; Lu, Y.; Koslowski, A.; Thiel, W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States. Journal of Chemical Theory and Computation 2016, 12, 4400–4422.
Zeitschriftenartikel
Ganguly, A.; ; ; ; ; ; Thiel, W.; Changes in active site histidine hydrogen bonding trigger cryptochrome activation. Proceedings of the National Academy of Sciences of the United States of America 2016, 113, 10073–10078.
Zeitschriftenartikel
Vasilevskaya, T.; Thiel, W. Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests. Journal of Chemical Theory and Computation 2016, 12, 3561–3570.
Zeitschriftenartikel
Vasilevskaya, T.; ; ; Thiel, W. Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2. Journal of Computational Chemistry 2016, 37, 1801–1809.
Zeitschriftenartikel
Kötzner, L.; Leutzsch, M.; ; ; ; Zheng, Y.; Thiel, W.; List, B. The Organocatalytic Approach to Enantiopure 2H- and 3H- Pyrroles: Inhibitors of the Hedgehog Signaling Pathway. Angewandte Chemie International Edition 2016, 55, 7693–7697.
Zeitschriftenartikel
Dube, J. W.; Zheng, Y.; Thiel, W.; α-Cationic Arsines: Synthesis, Structure, Reactivity, and Applications. Journal of the American Chemical Society 2016, 138, 6869–6877.
Zeitschriftenartikel
Koslowski, A.; Thiel, W.; ; ; Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant. Chemical Science 2016, 7, 3879–3891.
; ; ; ;
Zeitschriftenartikel
Vasilevskaya, T.; ; ; Thiel, W. Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations. Mendeleev Communications 2016, 26, 209–211.