| The Molpro quantum chemistry package HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ... The Journal of chemical physics 152 (14), 2020 | 727 | 2020 |
| Quantum dynamics simulations using Gaussian wavepackets: the vMCG method GW Richings, I Polyak, KE Spinlove, GA Worth, I Burghardt, B Lasorne International Reviews in Physical Chemistry 34 (2), 269-308, 2015 | 309 | 2015 |
| The cinchona primary amine-catalyzed asymmetric epoxidation and hydroperoxidation of α, β-unsaturated carbonyl compounds with hydrogen peroxide O Lifchits, M Mahlau, CM Reisinger, A Lee, C Fares, I Polyak, ... Journal of the American Chemical Society 135 (17), 6677-6693, 2013 | 190 | 2013 |
| Retaining glycosyltransferase mechanism studied by QM/MM methods: Lipopolysaccharyl-α-1, 4-galactosyltransferase C transfers α-galactose via an oxocarbenium ion-like transition … H Gomez, I Polyak, W Thiel, JM Lluch, L Masgrau Journal of the American Chemical Society 134 (10), 4743-4752, 2012 | 118 | 2012 |
| Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer–Villiger reaction I Polyak, MT Reetz, W Thiel Journal of the American Chemical Society 134 (5), 2732-2741, 2012 | 113 | 2012 |
| Ultrafast photoinduced dynamics of 1, 3-cyclohexadiene using XMS-CASPT2 surface hopping I Polyak, L Hutton, R Crespo-Otero, M Barbatti, PJ Knowles Journal of chemical theory and computation 15 (7), 3929-3940, 2019 | 62 | 2019 |
| Weak toxin WTX from Naja kaouthia cobra venom interacts with both nicotinic and muscarinic acetylcholine receptors DY Mordvintsev, YL Polyak, DI Rodionov, J Jakubik, V Dolezal, ... The FEBS journal 276 (18), 5065-5075, 2009 | 52 | 2009 |
| Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer–Villiger reaction of 4-hydroxycyclohexanone I Polyak, MT Reetz, W Thiel The Journal of Physical Chemistry B 117 (17), 4993-5001, 2013 | 47 | 2013 |
| Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation I Polyak, T Benighaus, E Boulanger, W Thiel The Journal of chemical physics 139 (6), 2013 | 46 | 2013 |
| The Phenoxyl Radical–Water Complex - A Matrix Isolation and Computational Study W Sander, S Roy, I Polyak, JM Ramirez-Anguita, E Sanchez-Garcia Journal of the American Chemical Society 134 (19), 8222-8230, 2012 | 41 | 2012 |
| Toward accurate QM/MM reaction barriers with large QM regions using domain based pair natural orbital coupled cluster theory G Bistoni, I Polyak, M Sparta, W Thiel, F Neese Journal of Chemical Theory and Computation 14 (7), 3524-3531, 2018 | 40 | 2018 |
| A model for short α-neurotoxin bound to nicotinic acetylcholine receptor from Torpedo californica: comparison with long-chain α-neurotoxins and α-conotoxins DY Mordvintsev, YL Polyak, OV Levtsova, YV Tourleigh, IE Kasheverov, ... Computational Biology and Chemistry 29 (6), 398-411, 2005 | 40 | 2005 |
| A New Type of Stereoselectivity in Baeyer–Villiger Reactions: Access to E‐ and Z‐Olefins ZG Zhang, GD Roiban, JP Acevedo, I Polyak, MT Reetz Advanced Synthesis & Catalysis 355 (1), 99-106, 2013 | 37 | 2013 |
| Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane M Vacher, FEA Albertani, AJ Jenkins, I Polyak, MJ Bearpark, MA Robb Faraday discussions 194, 95-115, 2016 | 32 | 2016 |
| Computer modeling of binding of diverse weak toxins to nicotinic acetylcholine receptors DY Mordvitsev, YL Polyak, DA Kuzmin, OV Levtsova, YV Tourleigh, ... Computational Biology and Chemistry 31 (2), 72-81, 2007 | 29 | 2007 |
| Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression I Polyak, GW Richings, S Habershon, PJ Knowles The Journal of Chemical Physics 150 (4), 2019 | 28 | 2019 |
| Theoretical rotation-vibration spectrum of thioformaldehyde A Yachmenev, I Polyak, W Thiel The Journal of Chemical Physics 139 (20), 2013 | 28 | 2013 |
| A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer I Polyak, CSM Allan, GA Worth The Journal of chemical physics 143 (8), 2015 | 25 | 2015 |
| Novel long-chain neurotoxins from Bungarus candidus distinguish the two binding sites in muscle-type nicotinic acetylcholine receptors YN Utkin, U Kuch, IE Kasheverov, DS Lebedev, E Cederlund, BE Molles, ... Biochemical Journal 476 (8), 1285-1302, 2019 | 24 | 2019 |
| Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine I Polyak, AJ Jenkins, M Vacher, MEF Bouduban, MJ Bearpark, MA Robb Molecular Physics 116 (19-20), 2474-2489, 2018 | 20 | 2018 |
Peter KnowlesProfessor of Theoretical Chemistry, Cardiff UniversityVerified email at Cardiff.ac.uk
