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Number of items: 11.

Werner, Hans-Joachim, Knowles, Peter J., 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, Rauhut, Guntram and Sibaev, Marat 2020. The Molpro quantum chemistry package. Journal of Chemical Physics 152 (14) , 144107. 10.1063/5.0005081
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Polyak, Iakov, Hutton, Lewis, Crespo-Otero, Rachel, Barbatti, Mario and Knowles, Peter J. 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, 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, Richings, Gareth W., Habershon, Scott and Knowles, Peter J. 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, 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, 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, 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, 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, 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, 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., 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 Aug 4 06:52:51 2020 BST.