Sunghwan Choi
Sunghwan Choi
Senior Researcher, KISTI, Republic of Korea
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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
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
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), 094116, 2015
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
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
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
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), 1-8, 2019
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
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), 224309, 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
Supersampling method for efficient grid-based electronic structure calculations
S Ryu, S Choi, K Hong, WY Kim
The Journal of Chemical Physics 144 (9), 094101, 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
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
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
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
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), 124110, 2020
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
Machine Learning Applications for Chemical Reactions
S Park, H Han, H Kim, S Choi
Chemistry–An Asian Journal, 2022
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
On the achievement of high fidelity and scalability for large‐scale diagonalizations in grid‐based DFT simulations
S Choi, WY Kim, MS Yeom, H Ryu
International Journal of Quantum Chemistry 118 (16), e25622, 2018
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