Publications by authors named "Iakov Polyak"

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Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing.
Marat Sibaev, Iakov Polyak, Frederick R Manby, Peter J Knowles

J Chem Phys· September 2020

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The Molpro quantum chemistry package.
Hans-Joachim Werner, Peter J Knowles, Frederick R Manby, Joshua A Black, Klaus Doll, Iakov Polyak

J Chem Phys· April 2020

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Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping.
Iakov Polyak, Lewis Hutton, Rachel Crespo-Otero, Mario Barbatti, Peter J Knowles

J Chem Theory Comput· July 2019

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Novel long-chain neurotoxins from distinguish the two binding sites in muscle-type nicotinic acetylcholine receptors.
Yuri N Utkin, Ulrich Kuch, Igor E Kasheverov, Dmitry S Lebedev, Ella Cederlund, Iakov Polyak

Biochem J· April 2019

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Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression.
Iakov Polyak, Gareth W Richings, Scott Habershon, Peter J Knowles

J Chem Phys· January 2019

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Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory.
Giovanni Bistoni, Iakov Polyak, Manuel Sparta, Walter Thiel, Frank Neese

J Chem Theory Comput· July 2018

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Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane.
Morgane Vacher, Fabio E A Albertani, Andrew J Jenkins, Iakov Polyak, Michael J Bearpark

Faraday Discuss· December 2016

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Electronic and non-adiabatic dynamics: general discussion.
Andrew J Orr-Ewing, Jan R R Verlet, Tom J Penfold, Russell S Minns, Michael P Minitti, Iakov Polyak

Faraday Discuss· December 2016

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A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer.
Iakov Polyak, Charlotte S M Allan, Graham A Worth

J Chem Phys· August 2015

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Theoretical rotation-vibration spectrum of thioformaldehyde.
Andrey Yachmenev, Iakov Polyak, Walter Thiel

J Chem Phys· November 2013

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A microiterative intrinsic reaction coordinate method for large QM/MM systems.
Iakov Polyak, Eliot Boulanger, Kakali Sen, Walter Thiel

Phys Chem Chem Phys· September 2013

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Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation.
Iakov Polyak, Tobias Benighaus, Eliot Boulanger, Walter Thiel

J Chem Phys· August 2013

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The cinchona primary amine-catalyzed asymmetric epoxidation and hydroperoxidation of α,β-unsaturated carbonyl compounds with hydrogen peroxide.
Olga Lifchits, Manuel Mahlau, Corinna M Reisinger, Anna Lee, Christophe Farès, Iakov Polyak

J Am Chem Soc· May 2013

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Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer-Villiger reaction of 4-hydroxycyclohexanone.
Iakov Polyak, Manfred T Reetz, Walter Thiel

J Phys Chem B· May 2013

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The phenoxyl radical-water complex--a matrix isolation and computational study.
Wolfram Sander, Saonli Roy, Iakov Polyak, Juan Manuel Ramirez-Anguita, Elsa Sanchez-Garcia

J Am Chem Soc· May 2012

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Retaining glycosyltransferase mechanism studied by QM/MM methods: lipopolysaccharyl-α-1,4-galactosyltransferase C transfers α-galactose via an oxocarbenium ion-like transition state.
Hansel Gómez, Iakov Polyak, Walter Thiel, José M Lluch, Laura Masgrau

J Am Chem Soc· March 2012

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Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction.
Iakov Polyak, Manfred T Reetz, Walter Thiel

J Am Chem Soc· February 2012

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