Publikationen von Iakov Polyak
Alle Typen
Zeitschriftenartikel (10)
2018
Zeitschriftenartikel
14 (7), S. 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
Zeitschriftenartikel
139, S. 204309/1 - 204309/14 (2013)
Theoretical rotation-vibration spectrum of thioformaldehyde. The Journal of Chemical Physics
Zeitschriftenartikel
15 (34), S. 14188 - 14195 (2013)
A microiterative intrinsic reaction coordinate method for large QM/MM systems. Physical Chemistry Chemical Physics
Zeitschriftenartikel
139, S. 064105/1 - 064105/11 (2013)
Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. The Journal of Chemical Physics
Zeitschriftenartikel
117 (17), S. 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
Zeitschriftenartikel
135 (17), S. 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
Zeitschriftenartikel
355 (1), S. 99 - 106 (2013)
A New Type of Stereoselectivity in Baeyer–Villiger Reactions: Access to E- and Z-Olefins. Advanced Synthesis & Catalysis 2012
Zeitschriftenartikel
134 (10), S. 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
Zeitschriftenartikel
134 (5), S. 2732 - 2741 (2012)
Quantum Mechanical/Molecular Mechanical Study on the Mechanism of the Enzymatic Baeyer-Villiger Reaction. Journal of the American Chemical Society
Zeitschriftenartikel
134 (19), S. 8222 - 8230 (2012)
The Phenoxyl Radical–Water Complex—A Matrix Isolation and Computational Study. Journal of the American Chemical Society Hochschulschrift - Doktorarbeit (1)
2013
Hochschulschrift - Doktorarbeit
QM/MM Investigations of Enzymatic Reactions. Dissertation, Heinrich-Heine Universität, Düsseldorf (2013)