König, G.; Sokkar, P.; Pryk, N.; Heinrich, S.; Möller, D.; Cimicata, G.; Matzov, D.; Dietze, P.; Thiel, W.; Bashan, A.; Bandow, J. E.; Zuegg, J.; Yonath, A.; Schulz, F.; Sanchez-Garcia, E. 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 America2021, 118, e2113632118.
Xie, X.-Y.; Xiao, P.; Fang, W.-H.; Cui, G.; Thiel, W. Probing Photocatalytic Nitrogen Reduction to Ammonia with Water on the Rutile TiO2 (110) Surface by First-Principles Calculations. ACS Catalysis2019, 9, 9178–9187.
Breidung, J.; Thiel, W. Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5. The Journal of Physical Chemistry A2019, 123, 5600–5612.
Lu, Q.; Song, J.; Wu, P.; Li, C.; Thiel, W. Mechanistic Insights into the Directing Effect of Thr303 in Ethanol Oxidation by Cytochrome P450 2E1. ACS Catalysis2019, 9, 4892–4901.
Owens, A.; Yachmenev, A.; Küpper, J.; Yurchenko, S. N.; Thiel, W. The rotation–vibration spectrum of methyl fluoride from first principles. Physical Chemistry Chemical Physics2019, 21, 3496–3505.
Dral, P. O.; Wu, X.; Thiel, W. Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation2019, 15, 1743–1760.
Wu, X.; Dral, P. O.; Koslowski, A.; Thiel, W. Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of Computational Chemistry2019, 40, 638–649.
Xiao, P.; Li, C.-X.; Fang, W.-H.; Cui, G.; Thiel, W. Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes. Journal of the American Chemical Society2018, 140, 15099–15113.
König, G.; Pickard, F. C.; Huang, J.; Thiel, W.; MacKerell, A. D.; Brooks, B. R.; York, D. M. A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules2018, 23, 2695.
Dral, P. O.; Barbatti, M.; Thiel, W. Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters2018, 9, 5660–5663.
Owens, A.; Yachmenev, A.; Thiel, W.; Fateev, A.; Tennyson, J.; Yurchenko, S. N. EXOMOL line lists – XXIX. The rotation-vibration spectrum of methyl chloride up to 1200K. Monthly Notices of the Royal Astronomical Society2018, 479, 3002–3010.
Escorcia, A. M.; van Rijn, J.; Cheng, G.-J.; Schrepfer, P.; Brück, T. B.; Thiel, W. Molecular dynamics study of taxadiene synthase catalysis. Journal of Computational Chemistry2018, 39, 1215–1215.
König, G.; Reetz, M. T.; Thiel, W. 1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects. The Journal of Physical Chemistry B2018, 122, 6975–6988.
Bistoni, G.; Polyak, I.; Sparta, M.; Thiel, W.; Neese, F. Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of Chemical Theory and Computation2018, 14, 3524–3531.
Liu, J.; Koslowski, A.; Thiel, W. 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 Physics2018, 148, 244108.
Armengol, P.; Spörkel, L.; Gelabert, R.; Moreno, M.; Thiel, W.; Lluch, J. M. Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein. Physical Chemistry Chemical Physics2018, 20, 11067–11080.
Dr. Dimitrios Pantazis, Gruppenleiter am MPI für Kohlenforschung in der Abteilung für molekulare Theorie und Spektroskopie, ist zum Vizepräsidenten der QBIC Society gewählt worden.
Mit Hilfe von Multiskalen-Simulationsmethoden und modernsten quantenchemischen Berechnungen untersuchten Dr. Dimitrios Pantazis und seine Gruppe, wie die Energie des Sonnenlichts in den Elektronenfluss umgewandelt wird, der chemische Reaktionen antreibt.