| 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 | 1254 | 2021 |
| Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra ML Vidal, P Pokhilko, AI Krylov, S Coriani The journal of physical chemistry letters 11 (19), 8314-8321, 2020 | 87 | 2020 |
| A combined experimental and theoretical study on the formation of interstellar propylene oxide (CH3CHCH2O)—A chiral molecule A Bergantini, MJ Abplanalp, P Pokhilko, AI Krylov, CN Shingledecker, ... The Astrophysical Journal 860 (2), 108, 2018 | 76 | 2018 |
| General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions P Pokhilko, E Epifanovsky, AI Krylov The Journal of Chemical Physics 151 (3), 2019 | 72 | 2019 |
| Double precision is not needed for many-body calculations: Emergent conventional wisdom P Pokhilko, E Epifanovsky, AI Krylov Journal of chemical theory and computation 14 (8), 4088-4096, 2018 | 66 | 2018 |
| Quantitative El-Sayed rules for many-body wave functions from spinless transition density matrices P Pokhilko, AI Krylov The Journal of Physical Chemistry Letters 10 (17), 4857-4862, 2019 | 63 | 2019 |
| Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets P Pokhilko, D Izmodenov, AI Krylov The Journal of Chemical Physics 152 (3), 2020 | 46 | 2020 |
| Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications A Carreras, H Jiang, P Pokhilko, AI Krylov, PM Zimmerman, D Casanova The Journal of Chemical Physics 153 (21), 2020 | 35 | 2020 |
| Iterative subspace algorithms for finite-temperature solution of Dyson equation P Pokhilko, CN Yeh, D Zgid The Journal of Chemical Physics 156 (9), 2022 | 34 | 2022 |
| Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green's function methods: theory and application to GW and GF2 P Pokhilko, S Iskakov, CN Yeh, D Zgid Journal of Chemical Physics 155 (2), 024119, 2021 | 34 | 2021 |
| Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices P Pokhilko, D Zgid Journal of Chemical Physics 155 (2), 024101, 2021 | 29 | 2021 |
| Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians P Pokhilko, AI Krylov The Journal of Chemical Physics 152 (9), 2020 | 29 | 2020 |
| Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P) P Pokhilko, R Shannon, D Glowacki, H Wang, AI Krylov The Journal of Physical Chemistry A 123 (2), 482-491, 2018 | 27 | 2018 |
| Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations S Kotaru, P Pokhilko, AI Krylov The Journal of Chemical Physics 157 (22), 2022 | 21 | 2022 |
| Broken-symmetry self-consistent GW approach: Degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets P Pokhilko, D Zgid The Journal of Chemical Physics 157 (14), 2022 | 19 | 2022 |
| Is solid copper oxalate a spin chain or a mixture of entangled spin pairs? P Pokhilko, DS Bezrukov, AI Krylov Journal of Physical Chemistry C 120, 23858-23869, 2021 | 17 | 2021 |
| The elusive dynamics of aqueous permanganate photochemistry OS Haggag, P Malakar, P Pokhilko, JF Stanton, AI Krylov, S Ruhman Physical Chemistry Chemical Physics 22 (18), 10043-10055, 2020 | 15 | 2020 |
| Solvent thermodynamic driving force controls stacking interactions between polyaromatics AS Rury, C Ferry, JR Hunt, M Lee, D Mondal, SMO O’Connell, ENH Phan, ... The Journal of Physical Chemistry C 120 (41), 23858-23869, 2016 | 15 | 2016 |
| Evaluation of Neel temperatures from fully self-consistent broken-symmetry GW and high-temperature expansion: Application to cubic transition-metal oxides P Pokhilko, D Zgid The Journal of Physical Chemistry Letters 14 (25), 5777-5783, 2023 | 12 | 2023 |
| Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: Theory, implementation, and role of the Green’s function second-order exchange for … P Pokhilko, CN Yeh, MA Morales, D Zgid The Journal of Chemical Physics 161 (8), 2024 | 8 | 2024 |
