Publications of Walter Thiel
All genres
Journal Article (627)
2021
Journal Article
118 (46), e2113632118 (2021)
Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance. Proceedings of the National Academy of Sciences of the United States of America 2019
Journal Article
9 (10), pp. 9178 - 9187 (2019)
Probing Photocatalytic Nitrogen Reduction to Ammonia with Water on the Rutile TiO2 (110) Surface by First-Principles Calculations. ACS Catalysis
Journal Article
40 (21), pp. 1902 - 1910 (2019)
QM/MM study of the taxadiene synthase mechanism. Journal of Computational Chemistry
Journal Article
123 (26), pp. 5600 - 5612 (2019)
Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5. The Journal of Physical Chemistry A
Journal Article
9 (6), pp. 4892 - 4901 (2019)
Mechanistic Insights into the Directing Effect of Thr303 in Ethanol Oxidation by Cytochrome P450 2E1. ACS Catalysis
Journal Article
21 (7), pp. 3496 - 3505 (2019)
The rotation–vibration spectrum of methyl fluoride from first principles. Physical Chemistry Chemical Physics
Journal Article
123 (13), pp. 7940 - 7951 (2019)
Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. The Journal of Physical Chemistry C
Journal Article
15 (3), pp. 1743 - 1760 (2019)
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation
Journal Article
40 (4), pp. 638 - 649 (2019)
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of Computational Chemistry 2018
Journal Article
515, pp. 521 - 534 (2018)
Nonadiabatic dynamics simulations of photoexcited urocanic acid. Chemical Physics
Journal Article
140 (44), pp. 15099 - 15113 (2018)
Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes. Journal of the American Chemical Society
Journal Article
23 (10), 2695 (2018)
A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules
Journal Article
9 (19), pp. 5660 - 5663 (2018)
Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters
Journal Article
479 (3), pp. 3002 - 3010 (2018)
EXOMOL line lists – XXIX. The rotation-vibration spectrum of methyl chloride up to 1200K. Monthly Notices of the Royal Astronomical Society
Journal Article
39 (19), p. 1215 - 1215 (2018)
Molecular dynamics study of taxadiene synthase catalysis. Journal of Computational Chemistry
Journal Article
122 (27), pp. 6975 - 6988 (2018)
1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects. The Journal of Physical Chemistry B
Journal Article
14 (7), pp. 3524 - 3531 (2018)
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of Chemical Theory and Computation
Journal Article
44 (13-14), pp. 1062 - 1081 (2018)
On the convergence of multi-scale free energy simulations. Molecular Simulation
Journal Article
148 (24), 244108 (2018)
Analytic gradient and derivative couplings for the spin-flip extended configuration interaction singles method: Theory, implementation, and application to proton transfer. The Journal of Chemical Physics
Journal Article
20 (16), pp. 11067 - 11080 (2018)
Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein. Physical Chemistry Chemical Physics