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.
Yachmenev, A.; Polyak, I.; Thiel, W. Theoretical rotation-vibration spectrum of thioformaldehyde. The Journal of Chemical Physics2013, 139, 204309/1–204309/14.
Polyak, I.; Boulanger, E.; Sen, K.; Thiel, W. A microiterative intrinsic reaction coordinate method for large QM/MM systems. Physical Chemistry Chemical Physics2013, 15, 14188–14195.
Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W. Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. The Journal of Chemical Physics2013, 139, 064105/1–064105/11.
Polyak, I.; Reetz, M. T.; Thiel, W. Quantum Mechanical/Molecular Mechanical Study on the Enantioselectivity of the Enzymatic Baeyer–Villiger Reaction of 4-Hydroxycyclohexanone. The Journal of Physical Chemistry B2013, 117, 4993–5001.
Zhang, Z.-G.; Roiban, G.-D.; Acevedo, J. P.; Polyak, I.; Reetz, M. T. A New Type of Stereoselectivity in Baeyer–Villiger Reactions: Access to E- and Z-Olefins. Advanced Synthesis & Catalysis2013, 355, 99–106.
Gomez, H.; Polyak, I.; Thiel, W.; Lluch, J. M.; Masgrau, L. Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-α-1,4-galactosyltransferase C Transfers α-Galactose via an Oxocarbenium Ion-like Transition State. Journal of the American Chemical Society2012, 134, 4743–4752.
Polyak, I.; Reetz, M. T.; Thiel, W. Quantum Mechanical/Molecular Mechanical Study on the Mechanism of the Enzymatic Baeyer-Villiger Reaction. Journal of the American Chemical Society2012, 134, 2732–2741.
Sander, W.; Roy, S.; Polyak, I.; Ramirez-Anguita, J. M.; Sánchez-García, E. The Phenoxyl Radical–Water Complex—A Matrix Isolation and Computational Study. Journal of the American Chemical Society2012, 134, 8222–8230.
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.