ORCA
Online Research @ Cardiff
Browse by Current Cardiff authors
 | Up a level |
Number of items: 12.
| Sibaev, Marat, Polyak, Iakov, Manby, Frederick R. and Knowles, Peter J. 2020. Molecular second-quantized Hamiltonian: electron correlation and non-adiabatic coupling treated on an equal footing. Journal of Chemical Physics 153 (12) , 124102. 10.1063/5.0018930 |
|
|
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
|
|
|
| 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 |
|
|
| 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 |
|
|
| 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 |
|
|
|
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
|
|
|
| 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 |
|
| 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 |
|
|
|
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
|
|
|
| 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 |
|
|
| 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 |
|
|
Cardiff University Information Services