Publications of Walter Thiel
All genres
Journal Article (627)
2017
Journal Article
139 (8), pp. 2972 - 2980 (2017)
Glutamine Amide Flip Elicits Long Distance Allosteric Responses in the LOV Protein Vivid. Journal of the American Chemical Society
Journal Article
139 (6), pp. 2443 - 2455 (2017)
Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications. Journal of the American Chemical Society
Journal Article
13 (2), pp. 515 - 524 (2017)
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. Journal of Chemical Theory and Computation
Journal Article
82 (2), pp. 204 - 211 (2017)
Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem
Journal Article
7 (1), pp. 115 - 127 (2017)
Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B. ACS Catalysis
Journal Article
95 (1), 013308 (2017)
Non-Hermitian surface hopping. Physical Review E 2016
Journal Article
28 (48), pp. 10764 - 10771 (2016)
Thermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting Polymers. Advanced Materials
Journal Article
7 (22), pp. 4438 - 4444 (2016)
Polarons in Narrow Band-Gap Polymers Probed over the Entire IR Range: A Joint Experimental and Theoretical Investigation. The Journal of Physical Chemistry Letters
Journal Article
138 (44), pp. 14740 - 14749 (2016)
The Activation of Carboxylic Acids via Self-Assembly Asymmetric Organocatalysis: A Combined Experimental and Computational Investigation. Journal of the American Chemical Society
Journal Article
138 (44), pp. 14538 - 14541 (2016)
Catalytic Asymmetric Vinylogous Prins Cyclization: A Highly Diastereo- and Enantioselective Entry to Tetrahydrofurans. Journal of the American Chemical Society
Journal Article
55 (45), pp. 14009 - 14013 (2016)
Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation. Angewandte Chemie International Edition
Journal Article
30 (11), pp. 989 - 1006 (2016)
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
Journal Article
184, pp. 100 - 110 (2016)
A global ab initio dipole moment surface for methyl chloride. Journal of Quantitative Spectroscopy and Radiative Transfer
Journal Article
Stability of odd versus even electron gas-phase (quasi)molecular ions derived from pyridine-substituted N-heterotriangulenes. ChemPlusChem, pp. 204 - 211 (2016)
Journal Article
7, 12968 (2016)
Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures. Nature Communications
Journal Article
18 (35), pp. 24713 - 24721 (2016)
Photocycloaddition reaction of atropisomeric maleimides: mechanism and selectivity. Physical Chemistry Chemical Physics
Journal Article
145 (10), pp. 104305/1 - 104305/13 (2016)
A highly accurate ab initio potential energy surface for methane. The Journal of Chemical Physics
Journal Article
12 (9), pp. 4400 - 4422 (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States. Journal of Chemical Theory and Computation
Journal Article
113 (36), pp. 10073 - 10078 (2016)
Changes in active site histidine hydrogen bonding trigger cryptochrome activation. Proceedings of the National Academy of Sciences of the United States of America
Journal Article
12 (8), pp. 3561 - 3570 (2016)
Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests. Journal of Chemical Theory and Computation