| Non‐covalent self‐assembly and covalent polymerization co‐contribute to polydopamine formation S Hong, YS Na, S Choi, IT Song, WY Kim, H Lee Advanced Functional Materials 22 (22), 4711-4717, 2012 | 1249 | 2012 |
| Efficient basin-hopping sampling of reaction intermediates through molecular fragmentation and graph theory Y Kim, S Choi, WY Kim Journal of Chemical Theory and Computation 10 (6), 2419-2426, 2014 | 51 | 2014 |
| Feasibility of activation energy prediction of gas‐phase reactions by machine learning S Choi, Y Kim, JW Kim, Z Kim, WY Kim Chemistry–A European Journal 24 (47), 12354-12358, 2018 | 48 | 2018 |
| Transfer learning from simulation to experimental data: NMR chemical shift predictions H Han, S Choi The Journal of Physical Chemistry Letters 12 (14), 3662-3668, 2021 | 31 | 2021 |
| Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitals J Kim, K Hong, S Choi, SY Hwang, WY Kim Physical Chemistry Chemical Physics 17 (47), 31434-31443, 2015 | 25 | 2015 |
| Energy refinement and analysis of structures in the QM9 database via a highly accurate quantum chemical method H Kim, JY Park, S Choi Scientific data 6 (1), 109, 2019 | 24 | 2019 |
| Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules S Choi, K Hong, J Kim, WY Kim The Journal of chemical physics 142 (9), 2015 | 24 | 2015 |
| Effects of the locality of a potential derived from hybrid density functionals on Kohn–Sham orbitals and excited states J Kim, K Hong, SY Hwang, S Ryu, S Choi, WY Kim Physical Chemistry Chemical Physics 19 (15), 10177-10186, 2017 | 19 | 2017 |
| Prediction of transition state structures of gas-phase chemical reactions via machine learning S Choi Nature Communications 14 (1), 1168, 2023 | 17 | 2023 |
| Machine learning applications for chemical reactions S Park, H Han, H Kim, S Choi Chemistry–An Asian Journal 17 (14), e202200203, 2022 | 16 | 2022 |
| A community-powered search of machine learning strategy space to find NMR property prediction models LA Bratholm, W Gerrard, B Anderson, S Bai, S Choi, L Dang, P Hanchar, ... Plos one 16 (7), e0253612, 2021 | 14 | 2021 |
| Feature of Exact Exchange Kohn–Sham Orbitals with Krieger–Li–Iafrate Approximation# J Kim, K Hong, S Choi, WY Kim Bulletin of the Korean Chemical Society 36 (3), 998-1007, 2015 | 14 | 2015 |
| Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method J Lim, S Choi, J Kim, WY Kim The Journal of Chemical Physics 145 (22), 2016 | 11 | 2016 |
| ACE-Molecule: An open-source real-space quantum chemistry package S Kang, J Woo, J Kim, H Kim, Y Kim, J Lim, S Choi, WY Kim The Journal of Chemical Physics 152 (12), 2020 | 10 | 2020 |
| Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid S Choi, OK Kwon, J Kim, WY Kim Journal of Computational Chemistry 37 (24), 2193-2201, 2016 | 10 | 2016 |
| Update to ACE‐molecule: Projector augmented wave method on lagrange‐sinc basis set S Kang, S Ryu, S Choi, J Kim, K Hong, WY Kim International Journal of Quantum Chemistry 116 (8), 644-650, 2016 | 10 | 2016 |
| Supersampling method for efficient grid-based electronic structure calculations S Ryu, S Choi, K Hong, WY Kim The Journal of Chemical Physics 144 (9), 2016 | 9 | 2016 |
| Improvement of initial guess via grid‐cutting for efficient grid‐based density functional calculations J Lim, S Choi, S Kang, J Kim, K Hong, WY Kim International Journal of Quantum Chemistry 116 (19), 1397-1403, 2016 | 7 | 2016 |
| System-specific separable basis based on tucker decomposition: Application to density functional calculations J Woo, WY Kim, S Choi Journal of chemical theory and computation 18 (5), 2875-2884, 2022 | 5 | 2022 |
| Computational Study of Hydrogen Chemisorption on a Multi‐Phenyl Organic Linker as a Model of Hydrogen Spillover on Metal‐Organic Frameworks# S Choi, K Jeong, JY Park, YS Lee Bulletin of the Korean Chemical Society 36 (3), 777-783, 2015 | 3 | 2015 |
