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Iakov Polyak

Max Planck Society

20

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695

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Application of the unitary group approach to evaluate spin density for configuration interaction calculations in a basis of S2 eigenfunctions 2 eigenfunctions

2018 International Journal of Quantum Chemistry
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Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory

2018 Journal of Chemical Theory and Computation
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Electronic and non-adiabatic dynamics

2016 Faraday Discussions
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A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer

2015 Journal of Chemical Physics
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Quantum dynamics simulations using Gaussian wavepackets: the vMCG method

2015 International Reviews in Physical Chemistry
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Theoretical rotation-vibration spectrum of thioformaldehyde.

2013 Journal of Chemical Physics
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Quantum Mechanical/Molecular Mechanical Study on the Enantioselectivity of the Enzymatic Baeyer–Villiger Reaction of 4-Hydroxycyclohexanone

2013 Journal of Physical Chemistry B
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The Cinchona Primary Amine‐Catalyzed Asymmetric Epoxidation and Hydroperoxidation of α,β‐Unsaturated Carbonyl Compounds with Hydrogen Peroxide.

2013 ChemInform
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CCDC 880686: Experimental Crystal Structure Determination

2013
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Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation

2013 Journal of Chemical Physics
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Citations (34)