Publikationen von Iakov Polyak

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 Computation 14 (7), S. 3524 - 3531 (2018)

Yachmenev, A.; Polyak, I.; Thiel, W.: Theoretical rotation-vibration spectrum of thioformaldehyde. The Journal of Chemical Physics 139, S. 204309/1 - 204309/14 (2013)

Polyak, I.; Boulanger, E.; Sen, K.; Thiel, W.: A microiterative intrinsic reaction coordinate method for large QM/MM systems. Physical Chemistry Chemical Physics 15 (34), S. 14188 - 14195 (2013)

Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W.: Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. The Journal of Chemical Physics 139, S. 064105/1 - 064105/11 (2013)

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 B 117 (17), S. 4993 - 5001 (2013)

Lifchits, O.; Mahlau, M.; Reisinger, C. M.; Lee, A.; Farès, C.; Polyak, I.; Gopakumar, G.; Thiel, W.; List, B.: The Cinchona Primary Amine-Catalyzed Asymmetric Epoxidation and Hydroperoxidation of α,β-Unsaturated Carbonyl Compounds with Hydrogen Peroxide. Journal of the American Chemical Society 135 (17), S. 6677 - 6693 (2013)

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 & Catalysis 355 (1), S. 99 - 106 (2013)

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 Society 134 (10), S. 4743 - 4752 (2012)

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 Society 134 (5), S. 2732 - 2741 (2012)

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 Society 134 (19), S. 8222 - 8230 (2012)

Polyak, I.: QM/MM Investigations of Enzymatic Reactions. Dissertation, Heinrich-Heine Universität, Düsseldorf (2013)