Kim WY - Search Results

1

Molecular generative model based on conditional variational autoencoder for de novo molecular design.

Lim J, Ryu S, Kim JW, Kim WY. Lim J, et al. Among authors: kim wy, kim jw. J Cheminform. 2018 Jul 11;10(1):31. doi: 10.1186/s13321-018-0286-7. J Cheminform. 2018. PMID: 29995272 Free PMC article.

2

Supersampling method for efficient grid-based electronic structure calculations.

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

3

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: kim wy, kim j. J Chem Phys. 2016 Dec 14;145(22):224309. doi: 10.1063/1.4971786. J Chem Phys. 2016. PMID: 27984905

4

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: kim wy. Phys Chem Chem Phys. 2017 Apr 12;19(15):10177-10186. doi: 10.1039/c7cp00704c. Phys Chem Chem Phys. 2017. PMID: 28374031

5

Non-empirical atomistic dipole-interaction-model for quantum plasmon simulation of nanoparticles.

Lim J, Kang S, Kim J, Kim WY, Ryu S. Lim J, et al. Among authors: kim wy, kim j. Sci Rep. 2017 Nov 17;7(1):15775. doi: 10.1038/s41598-017-16053-6. Sci Rep. 2017. PMID: 29150649 Free PMC article.

6

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. Among authors: kim wy, kim z, kim y, kim jw. Chemistry. 2018 Aug 22;24(47):12354-12358. doi: 10.1002/chem.201800345. Epub 2018 Apr 24. Chemistry. 2018. PMID: 29473970

7

Efficient prediction of reaction paths through molecular graph and reaction network analysis.

Kim Y, Kim JW, Kim Z, Kim WY. Kim Y, et al. Among authors: kim wy, kim z, kim jw. Chem Sci. 2017 Dec 12;9(4):825-835. doi: 10.1039/c7sc03628k. eCollection 2018 Jan 28. Chem Sci. 2017. PMID: 29675146 Free PMC article.

8

Study of Li Adsorption on Graphdiyne Using Hybrid DFT Calculations.

Kim J, Kang S, Lim J, Kim WY. Kim J, et al. Among authors: kim wy. ACS Appl Mater Interfaces. 2019 Jan 23;11(3):2677-2683. doi: 10.1021/acsami.8b03482. Epub 2018 May 10. ACS Appl Mater Interfaces. 2019. PMID: 29745641

9

Performance of ACE-Reaction on 26 Organic Reactions for Fully Automated Reaction Network Construction and Microkinetic Analysis.

Kim JW, Kim Y, Baek KY, Lee K, Kim WY. Kim JW, et al. Among authors: kim wy, kim y. J Phys Chem A. 2019 Jun 6;123(22):4796-4805. doi: 10.1021/acs.jpca.9b02161. Epub 2019 May 22. J Phys Chem A. 2019. PMID: 31074624

10

Predicting Drug-Target Interaction Using a Novel Graph Neural Network with 3D Structure-Embedded Graph Representation.

Lim J, Ryu S, Park K, Choe YJ, Ham J, Kim WY. Lim J, et al. Among authors: kim wy. J Chem Inf Model. 2019 Sep 23;59(9):3981-3988. doi: 10.1021/acs.jcim.9b00387. Epub 2019 Sep 6. J Chem Inf Model. 2019. PMID: 31443612

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