| Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry S Lee, J Lee, H Zhai, Y Tong, AM Dalzell, A Kumar, P Helms, J Gray, ... Nature communications 14 (1), 1952, 2023 | 212* | 2023 |
| The ground state electronic energy of benzene JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, ... The journal of physical chemistry letters 11 (20), 8922-8929, 2020 | 146 | 2020 |
| Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced … S Lee, M Filatov, S Lee, CH Choi The Journal of chemical physics 149 (10), 2018 | 87 | 2018 |
| Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) S Lee, EE Kim, H Nakata, S Lee, CH Choi The Journal of Chemical Physics 150 (18), 2019 | 55 | 2019 |
| Conical intersections in organic molecules: Benchmarking mixed-reference spin–flip time-dependent DFT (MRSF-TD-DFT) vs spin–flip TD-DFT S Lee, S Shostak, M Filatov, CH Choi The Journal of Physical Chemistry A 123 (30), 6455-6462, 2019 | 54 | 2019 |
| Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) as a simple yet accurate method for diradicals and diradicaloids Y Horbatenko, S Sadiq, S Lee, M Filatov, CH Choi Journal of Chemical Theory and Computation 17 (2), 848-859, 2021 | 53 | 2021 |
| Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond H Zhai, HR Larsson, S Lee, ZH Cui, T Zhu, C Sun, L Peng, R Peng, K Liao, ... The Journal of Chemical Physics 159 (23), 2023 | 48 | 2023 |
| Design of singlet fission chromophores with cyclic (alkyl)(amino) carbene building blocks A Japahuge, S Lee, CH Choi, T Zeng The Journal of Chemical Physics 150 (23), 2019 | 45 | 2019 |
| Impact of the dynamic electron correlation on the unusually long excited-state lifetime of thymine W Park, S Lee, M Huix-Rotllant, M Filatov, CH Choi The Journal of Physical Chemistry Letters 12 (18), 4339-4346, 2021 | 42 | 2021 |
| Performance analysis and optimization of mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) for vertical excitation energies and singlet–triplet … Y Horbatenko, S Lee, M Filatov, CH Choi The Journal of Physical Chemistry A 123 (37), 7991-8000, 2019 | 41 | 2019 |
| Diboron-and diaza-doped anthracenes and phenanthrenes: their electronic structures for being singlet fission chromophores E Pradhan, S Lee, CH Choi, T Zeng The Journal of Physical Chemistry A 124 (40), 8159-8172, 2020 | 32 | 2020 |
| Optimization of three state conical intersections by adaptive penalty function algorithm in connection with the mixed-reference spin-flip time-dependent density functional … YS Baek, S Lee, M Filatov, CH Choi The Journal of Physical Chemistry A 125 (9), 1994-2006, 2021 | 31 | 2021 |
| Fast overlap evaluations for nonadiabatic molecular dynamics simulations: Applications to SF-TDDFT and TDDFT S Lee, E Kim, S Lee, CH Choi Journal of Chemical Theory and Computation 15 (2), 882-891, 2019 | 31 | 2019 |
| Exploring Dyson’s orbitals and their electron binding energies for conceptualizing excited states from response methodology V Pomogaev, S Lee, S Shaik, M Filatov, CH Choi The Journal of Physical Chemistry Letters 12 (40), 9963-9972, 2021 | 26 | 2021 |
| Internal Conversion between Bright (11Bu+) and Dark (21Ag–) States in s-trans-Butadiene and s-trans-Hexatriene W Park, J Shen, S Lee, P Piecuch, M Filatov, CH Choi The Journal of Physical Chemistry Letters 12 (39), 9720-9729, 2021 | 26 | 2021 |
| Fast and accurate computation of nonadiabatic coupling matrix elements using the truncated leibniz formula and mixed-reference spin-flip time-dependent density functional theory S Lee, Y Horbatenko, M Filatov, CH Choi The Journal of Physical Chemistry Letters 12 (19), 4722-4728, 2021 | 26 | 2021 |
| Externally corrected ccsd with renormalized perturbative triples (R-ecCCSD (T)) and the density matrix renormalization group and selected configuration interaction external sources S Lee, H Zhai, S Sharma, CJ Umrigar, GKL Chan Journal of Chemical Theory and Computation 17 (6), 3414-3425, 2021 | 25 | 2021 |
| A plausible mechanism of uracil photohydration involves an unusual intermediate W Park, M Filatov, S Sadiq, I Gerasimov, S Lee, T Joo, CH Choi The Journal of Physical Chemistry Letters 13 (30), 7072-7080, 2022 | 22 | 2022 |
| How Beneficial Is the Explicit Account of Doubly-Excited Configurations in Linear Response Theory? Y Horbatenko, S Lee, M Filatov, CH Choi Journal of Chemical Theory and Computation 17 (2), 975-984, 2021 | 21 | 2021 |
| Shedding new light on an old molecule: quinophthalone displays uncommon N-to-O excited state intramolecular proton transfer (ESIPT) between photobases GR Han, D Hwang, S Lee, JW Lee, E Lim, J Heo, SK Kim Scientific Reports 7 (1), 3863, 2017 | 21 | 2017 |
Cheol Ho ChoiProfessor of Chemistry, Kyungpook National UniversityEmail verificata su knu.ac.kr