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List of works by Iakov Polyak

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

scientific article published on 28 August 2015

A microiterative intrinsic reaction coordinate method for large QM/MM systems

scientific article published on 25 June 2013

Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression

scientific article published on 28 January 2019

Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane

scientific article published on 14 September 2016

Electronic and non-adiabatic dynamics: general discussion

scientific article published on 01 December 2016

Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing

scientific article published on 01 September 2020

Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer-Villiger reaction of 4-hydroxycyclohexanone

scientific article published on 19 April 2013

Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation

scholarly article by Iakov Polyak et al published 14 August 2013 in Journal of Chemical Physics

The Molpro quantum chemistry package

scientific article published on 01 April 2020

The cinchona primary amine-catalyzed asymmetric epoxidation and hydroperoxidation of α,β-unsaturated carbonyl compounds with hydrogen peroxide.

scientific article published on 18 April 2013

Theoretical rotation-vibration spectrum of thioformaldehyde

scientific article

Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping

scientific article published on 17 June 2019

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