I. Polyak

发表

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method

Gareth W Richings, G. Worth, I. Burghardt, 2015 .

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

P. Knowles, F. Manby, I. Polyak, 2020, The Journal of chemical physics.

QM/MM investigations of enzymatic reactions

I. Polyak, 2014 .

Novel long-chain neurotoxins from Bungarus candidus distinguish the two binding sites in muscle-type nicotinic acetylcholine receptors.

T. Bergman, U. Kuch, D. Warrell, 2019, The Biochemical journal.

Application of the unitary group approach (UGA) to evaluate spin density for Configuration Interaction (CI) calculations in a basis of S$^{2}$ eigenfunctions

M. Robb, M. Bearpark, I. Polyak, 2018 .

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

C. Farés, W. Thiel, I. Polyak, 2013, Journal of the American Chemical Society.

Towards accurate QM/MM reaction barriers with large QM regions using Domain Based Pair Natural Orbital Coupled Cluster Theory

F. Neese, W. Thiel, G. Bistoni, 2018 .

Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane.

M. Vacher, M. Robb, M. Bearpark, 2016, Faraday discussions.

Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression.

Gareth W Richings, P. Knowles, S. Habershon, 2019, The Journal of chemical physics.

A New Type of Stereoselectivity in Baeyer–Villiger Reactions: Access to E- and Z-Olefins

I. Polyak, Zhi-Gang Zhang, J. Acevedo, 2013 .

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

P. Knowles, M. Barbatti, R. Crespo‐Otero, 2019, Journal of chemical theory and computation.

Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine

M. Vacher, M. Robb, M. Bearpark, 2018, Molecular Physics.

The phenoxyl radical-water complex--a matrix isolation and computational study.

I. Polyak, Saonli Roy, E. Sánchez-García, 2012, Journal of the American Chemical Society.

The Molpro quantum chemistry package.

Guntram Rauhut, Daniel Kats, Frederick R Manby, 2020, The Journal of chemical physics.

Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory.

F. Neese, W. Thiel, G. Bistoni, 2018, Journal of chemical theory and computation.

Detection of 2,4-Dichlorophenoxyacetic Acid by Microtiter Particle Agglutination Inhibition Test and Polarisation Fluoroimmunoassay

S. Eremin, I. Polyak, Sergei A. Eremin, 1994 .

Theoretical rotation-vibration spectrum of thioformaldehyde.

Walter Thiel, Andrey Yachmenev, Iakov Polyak, 2013, The Journal of chemical physics.

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

G. Worth, I. Polyak, Charlotte S. M. Allan, 2015, The Journal of chemical physics.

Retaining glycosyltransferase mechanism studied by QM/MM methods: lipopolysaccharyl-α-1,4-galactosyltransferase C transfers α-galactose via an oxocarbenium ion-like transition state.

W. Thiel, J. M. Lluch, I. Polyak, 2012, Journal of the American Chemical Society.

Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction.

Walter Thiel, Manfred T Reetz, Iakov Polyak, 2012, Journal of the American Chemical Society.

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

Walter Thiel, Iakov Polyak, W. Thiel, 2013, Physical chemistry chemical physics : PCCP.