Choi S - Search Results

1

Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method.

Lim J, Choi S, Kim J, Kim WY. Lim J, et al. Among authors: choi s. J Chem Phys. 2016 Dec 14;145(22):224309. doi: 10.1063/1.4971786. J Chem Phys. 2016. PMID: 27984905

2

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules.

Choi S, Hong K, Kim J, Kim WY. Choi S, et al. J Chem Phys. 2015 Mar 7;142(9):094116. doi: 10.1063/1.4913569. J Chem Phys. 2015. PMID: 25747070

3

Configuration interaction singles based on the real-space numerical grid method: Kohn-Sham versus Hartree-Fock orbitals.

Kim J, Hong K, Choi S, Hwang SY, Youn Kim W. Kim J, et al. Among authors: choi s. Phys Chem Chem Phys. 2015 Dec 21;17(47):31434-43. doi: 10.1039/c5cp00352k. Phys Chem Chem Phys. 2015. PMID: 25869540

4

Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory.

Kim Y, Choi S, Kim WY. Kim Y, et al. Among authors: choi s. J Chem Theory Comput. 2014 Jun 10;10(6):2419-26. doi: 10.1021/ct500136x. Epub 2014 May 22. J Chem Theory Comput. 2014. PMID: 26580762

5

Supersampling method for efficient grid-based electronic structure calculations.

Ryu S, Choi S, Hong K, Kim WY. Ryu S, et al. Among authors: choi s. J Chem Phys. 2016 Mar 7;144(9):094101. doi: 10.1063/1.4942925. J Chem Phys. 2016. PMID: 26957151

6

Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid.

Choi S, Kwon OK, Kim J, Kim WY. Choi S, et al. J Comput Chem. 2016 Sep 15;37(24):2193-201. doi: 10.1002/jcc.24443. Epub 2016 Jul 19. J Comput Chem. 2016. PMID: 27431905

7

Effects of the locality of a potential derived from hybrid density functionals on Kohn-Sham orbitals and excited states.

Kim J, Hong K, Hwang SY, Ryu S, Choi S, Kim WY. Kim J, et al. Among authors: choi s. Phys Chem Chem Phys. 2017 Apr 12;19(15):10177-10186. doi: 10.1039/c7cp00704c. Phys Chem Chem Phys. 2017. PMID: 28374031

8

Feasibility of Activation Energy Prediction of Gas-Phase Reactions by Machine Learning.

Choi S, Kim Y, Kim JW, Kim Z, Kim WY. Choi S, et al. Chemistry. 2018 Aug 22;24(47):12354-12358. doi: 10.1002/chem.201800345. Epub 2018 Apr 24. Chemistry. 2018. PMID: 29473970

9

ACE-Molecule: An open-source real-space quantum chemistry package.

Kang S, Woo J, Kim J, Kim H, Kim Y, Lim J, Choi S, Kim WY. Kang S, et al. Among authors: choi s. J Chem Phys. 2020 Mar 31;152(12):124110. doi: 10.1063/5.0002959. J Chem Phys. 2020. PMID: 32241122

10

System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations.

Woo J, Kim WY, Choi S. Woo J, et al. Among authors: choi s. J Chem Theory Comput. 2022 May 10;18(5):2875-2884. doi: 10.1021/acs.jctc.1c01263. Epub 2022 Apr 18. J Chem Theory Comput. 2022. PMID: 35437014 Free PMC article.

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