| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 638 | 2021 |
| Adaptive pruning-based optimization of parameterized quantum circuits S Sim, J Romero, JF Gonthier, AA Kunitsa Quantum Science and Technology 6 (2), 025019, 2021 | 61 | 2021 |
| First-Principles Calculations of the Energy and Width of the 2Au Shape Resonance in p-Benzoquinone: A Gateway State for Electron Transfer AA Kunitsa, KB Bravaya The journal of physical chemistry letters 6 (6), 1053-1058, 2015 | 46 | 2015 |
| CAP-XMCQDPT2 method for molecular electronic resonances AA Kunitsa, AA Granovsky, KB Bravaya The Journal of Chemical Physics 146 (18), 2017 | 29 | 2017 |
| Scalable molecular GW calculations: Valence and core spectra D Mejia-Rodriguez, A Kunitsa, E Apra, N Govind Journal of Chemical Theory and Computation 17 (12), 7504-7517, 2021 | 21 | 2021 |
| Flip: A flexible initializer for arbitrarily-sized parametrized quantum circuits F Sauvage, S Sim, AA Kunitsa, WA Simon, M Mauri, A Perdomo-Ortiz arXiv preprint arXiv:2103.08572, 2021 | 16 | 2021 |
| Electronic structure of the para-benzoquinone radical anion revisited AA Kunitsa, KB Bravaya Physical Chemistry Chemical Physics 18 (5), 3454-3462, 2016 | 15 | 2016 |
| Basis Set Selection for Molecular Core-Level GW Calculations D Mejia-Rodriguez, A Kunitsa, E Aprà, N Govind Journal of Chemical Theory and Computation 18 (8), 4919-4926, 2022 | 14 | 2022 |
| Reducing the cost of energy estimation in the variational quantum eigensolver algorithm with robust amplitude estimation PD Johnson, AA Kunitsa, JF Gonthier, MD Radin, C Buda, EJ Doskocil, ... arXiv preprint arXiv:2203.07275, 2022 | 12 | 2022 |
| Radiation telomerization of tetrafluoroethylene in tetrahydrofuran IP Kim, EO Perepelitsyna, AF Shestakov, YM Shul’ga, AA Kunitsa High Energy Chemistry 45, 475-480, 2011 | 11 | 2011 |
| Reducing runtime and error in VQE using deeper and noisier quantum circuits A Katabarwa, A Kunitsa, B Peropadre, P Johnson arXiv preprint arXiv:2110.10664, 2021 | 10 | 2021 |
| Grid-based diffusion Monte Carlo for fermions without the fixed-node approximation AA Kunitsa, S Hirata Physical Review E 101 (1), 013311, 2020 | 10 | 2020 |
| NMR identification of the terminal groups of the telomers of tetrafluoroethylene with tetrahydrofuran IP Kim, AA Kunitsa, AV Chernyak Russian Journal of Physical Chemistry A 87, 1845-1850, 2013 | 6 | 2013 |
| NWChem: Recent and Ongoing Developments D Mejia-Rodriguez, E Aprà, J Autschbach, NP Bauman, EJ Bylaska, ... Journal of Chemical Theory and Computation 19 (20), 7077-7096, 2023 | 4 | 2023 |
| Feshbach projection XMCQDPT2 model for metastable electronic states AA Kunitsa, KB Bravaya arXiv preprint arXiv:1906.11390, 2019 | 4 | 2019 |
| Near-term quantum algorithm for computing molecular and materials properties based on recursive variational series methods PWK Jensen, PD Johnson, AA Kunitsa Physical Review A 108 (2), 022422, 2023 | 3 | 2023 |
| Обобщённое соотношение Поляни-Семёнова в приложении к мономолекулярным реакциям распада олефинов и виниловых эфиров АА Куница, АФ Шестаков Бутлеровские сообщения 29 (3), 13-22, 2012 | 3 | 2012 |
| G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions D Mejia-Rodriguez, AA Kunitsa, JL Fulton, E Aprà, N Govind The Journal of Physical Chemistry A 127 (46), 9684-9694, 2023 | 1 | 2023 |
| Mechanistic origins of accelerated hydrogenation of mixed alkylaromatics by synchronised adsorption over Rh/SiO 2 N Cherkasov, S Asano, Y Tsuji, K Okazawa, K Yoshizawa, H Miyamura, ... Reaction Chemistry & Engineering 8 (6), 1341-1348, 2023 | 1 | 2023 |
| Theoretical analysis of hydrogen atom abstraction reactions by radicals within the framework of generalized Polanyi-Semenov relationship taking into account the formation of … AA Kunitsa, AF Shestakov, IP Kim Russian Chemical Bulletin 60, 1791-1796, 2011 | 1 | 2011 |
Ksenia BravayaBoston UniversityVerified email at bu.edu
