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Number of items: 12.

Sibaev, Marat, Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Manby, Frederick R. and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2020. Molecular second-quantized Hamiltonian: electron correlation and non-adiabatic coupling treated on an equal footing. The Journal of Chemical Physics 153 (12) , 124102. 10.1063/5.0018930
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Werner, Hans-Joachim, Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331, Manby, Frederick R., Black, Joshua A., Doll, Klaus, Heßelmann, Andreas, Kats, Daniel, Köhn, Andreas, Korona, Tatiana, Kreplin, David A., Ma, Qianli, Miller, Thomas F., Mitrushchenkov, Alexander, Peterson, Kirk A., Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Rauhut, Guntram and Sibaev, Marat 2020. The Molpro quantum chemistry package. The Journal of Chemical Physics 152 (14) , 144107. 10.1063/5.0005081
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Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Hutton, Lewis, Crespo-Otero, Rachel, Barbatti, Mario and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2019. Ultrafast photoinduced dynamics of 1,3-Cyclohexadiene using XMS-CASPT2 surface hopping. Journal of Chemical Theory and Computation 15 (7) , pp. 3929-3940. 10.1021/acs.jctc.9b00396
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Utkin, Yuri N., Kuch, Ulrich, Kasheverov, Igor E., Lebedev, Dmitry S., Cederlund, Ella, Molles, Brian E., Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Ivanov, Igor A., Prokopev, Nikita A., Ziganshin, Rustam H., Jornvall, Hans, Alvelius, Gunvor, Chanhome, Lawan, Warrell, David A., Mebs, Dietrich, Bergman, Tomas and Tsetlin, Victor I. 2019. Novel long-chain neurotoxins from Bungarus candidus distinguish the two binding sites in muscle-type nicotinic acetylcholine receptors. Biochemical Journal 476 (8) , pp. 1285-1302. 10.1042/BCJ20180909
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Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Richings, Gareth W., Habershon, Scott and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150 (4) , -. 10.1063/1.5086358
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Bistoni, Giovanni, Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Sparta, Manuel, Thiel, Walter and Neese, Frank 2018. Toward accurate QM/MM reaction barriers with large QM regions using domain based pair natural orbital coupled cluster theory. Journal of Chemical Theory and Computation 14 (7) , pp. 3524-3531. 10.1021/acs.jctc.8b00348
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Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Jenkins, Andrew J., Vacher, Morgane, Bouduban, Marine E. F., Bearpark, Michael J. and Robb, Michael A. 2018. Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine. Molecular Physics 116 (19-20) , pp. 2474-2489. 10.1080/00268976.2018.1478136
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Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Bearpark, Michael J. and Robb, Michael A. 2017. Application of the unitary group approach to evaluate spin density for configuration interaction calculations in a basis of S2 eigenfunctions 2 eigenfunctions. International Journal of Quantum Chemistry 2017 , e25559. 10.1002/qua.25559
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Vacher, Morgane, Albertani, Fabio E. A., Jenkins, Andrew J., Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Bearpark, Michael J. and Robb, Michael A. 2016. Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane. Faraday Discussions 194 , pp. 95-115. 10.1039/C6FD00067C
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Orr-Ewing, Andrew J., Verlet, Jan R. R., Penfold, Tom J., Minns, Russell S., Minitti, Michael P., Sølling, Theis I., Schalk, Oliver, Kowalewski, Markus, Marangos, Jon P., Robb, Michael A., Johnson, Allan S., Wörner, Hans Jakob, Shalashilin, Dmitrii V., Miller, R. J. Dwayne, Domcke, Wolfgang, Ueda, Kiyoshi, Weber, Peter M., Cireasa, Raluca, Vacher, Morgane, Roberts, Gareth M., Decleva, Piero, Bencivenga, Filippo, Neumark, Daniel M., Gessner, Oliver, Stolow, Albert, Mishra, Pankaj Kumar, Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Baeck, Kyoung Koo, Kirrander, Adam, Dowek, Danielle, Jiménez-Galán, Álvaro, Martín, Fernando, Mukamel, Shaul, Sekikawa, Taro, Gelin, Maxim F., Townsend, Dave, Makhov, Dmitry V. and Neville, Simon P. 2016. Electronic and non-adiabatic dynamics: general discussion. Faraday Discussions 194 , pp. 209-257. 10.1039/C6FD90070D
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Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Allan, Charlotte S. M. and Worth, Graham A. 2015. A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer. Journal of Chemical Physics 143 (8) , 084121. 10.1063/1.4929478

Richings, G.W., Polyak, I. ORCID: https://orcid.org/0000-0002-2894-0657, Spinlove, K.E., Worth, G.A., Burghardt, I. and Lasorne, B. 2015. Quantum dynamics simulations using Gaussian wavepackets: the vMCG method. International Reviews in Physical Chemistry 34 (2) , pp. 269-308. 10.1080/0144235X.2015.1051354

This list was generated on Tue Apr 15 08:17:17 2025 BST.


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