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 2018, 14, 3524–3531.

Yachmenev, A.; Polyak, I.; Thiel, W. Theoretical Rotation-Vibration Spectrum of Thioformaldehyde. The Journal of Chemical Physics 2013, 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 Physics 2013, 15, 14188–14195.

Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W. Quantum Mechanics/Molecular Mechanics Dual Hamiltonian Free Energy Perturbation. The Journal of Chemical Physics 2013, 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 B 2013, 117, 4993–5001.

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 2013, 135, 6677–6693.

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 2013, 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 Society 2012, 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 Society 2012, 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 Society 2012, 134, 8222–8230.

Polyak, I. QM/MM Investigations of Enzymatic Reactions. PhD Thesis, Heinrich-Heine-Universität Düsseldorf, Düsseldorf, 2013.