Publications of Iakov Polyak
All genres
Journal Article (10)
2018
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 2013
Journal Article
139, pp. 204309/1 - 204309/14 (2013)
Theoretical rotation-vibration spectrum of thioformaldehyde. The Journal of Chemical Physics
Journal Article
15 (34), pp. 14188 - 14195 (2013)
A microiterative intrinsic reaction coordinate method for large QM/MM systems. Physical Chemistry Chemical Physics
Journal Article
139, pp. 064105/1 - 064105/11 (2013)
Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. The Journal of Chemical Physics
Journal Article
117 (17), pp. 4993 - 5001 (2013)
Quantum Mechanical/Molecular Mechanical Study on the Enantioselectivity of the Enzymatic Baeyer–Villiger Reaction of 4-Hydroxycyclohexanone. The Journal of Physical Chemistry B
Journal Article
135 (17), pp. 6677 - 6693 (2013)
The Cinchona Primary Amine-Catalyzed Asymmetric Epoxidation and Hydroperoxidation of α,β-Unsaturated Carbonyl Compounds with Hydrogen Peroxide. Journal of the American Chemical Society
Journal Article
355 (1), pp. 99 - 106 (2013)
A New Type of Stereoselectivity in Baeyer–Villiger Reactions: Access to E- and Z-Olefins. Advanced Synthesis & Catalysis 2012
Journal Article
134 (10), pp. 4743 - 4752 (2012)
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
Journal Article
134 (5), pp. 2732 - 2741 (2012)
Quantum Mechanical/Molecular Mechanical Study on the Mechanism of the Enzymatic Baeyer-Villiger Reaction. Journal of the American Chemical Society
Journal Article
134 (19), pp. 8222 - 8230 (2012)
The Phenoxyl Radical–Water Complex—A Matrix Isolation and Computational Study. Journal of the American Chemical Society Thesis - PhD (1)
2013
Thesis - PhD
QM/MM Investigations of Enzymatic Reactions. Dissertation, 190 pp., Heinrich-Heine-Universität Düsseldorf, Düsseldorf (2013)