Shin YK - Search Results

1

Self-limiting stoichiometry in SnSe thin films.

Chin JR, Frye MB, Liu DS, Hilse M, Graham IC, Shallenberger J, Wang K, Engel-Herbert R, Wang M, Shin YK, Nayir N, van Duin ACT, Garten LM. Chin JR, et al. Among authors: shin yk. Nanoscale. 2023 Jun 15;15(23):9973-9984. doi: 10.1039/d3nr00645j. Nanoscale. 2023. PMID: 37272496

2

Ab initio based multiscale modeling of alloy surface segregation.

Kwak H, Shin YK, van Duin AC, Vasenkov AV. Kwak H, et al. Among authors: shin yk. J Phys Condens Matter. 2012 Dec 5;24(48):485006. doi: 10.1088/0953-8984/24/48/485006. Epub 2012 Nov 1. J Phys Condens Matter. 2012. PMID: 23114706

3

Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: molecular dynamics study of elastic constants, diffusion, and segregation.

Shin YK, Kwak H, Zou C, Vasenkov AV, van Duin AC. Shin YK, et al. J Phys Chem A. 2012 Dec 13;116(49):12163-74. doi: 10.1021/jp308507x. Epub 2012 Nov 30. J Phys Chem A. 2012. PMID: 23167515

4

Reactive molecular dynamics study of the pH-dependent dynamic structure of α-helix.

Golkaram M, Shin YK, van Duin AC. Golkaram M, et al. Among authors: shin yk. J Phys Chem B. 2014 Nov 26;118(47):13498-504. doi: 10.1021/jp507915j. Epub 2014 Nov 17. J Phys Chem B. 2014. PMID: 25365332

5

Development of a ReaxFF Reactive Force Field for the Pt-Ni Alloy Catalyst.

Shin YK, Gai L, Raman S, van Duin ACT. Shin YK, et al. J Phys Chem A. 2016 Oct 20;120(41):8044-8055. doi: 10.1021/acs.jpca.6b06770. Epub 2016 Oct 3. J Phys Chem A. 2016. PMID: 27670674

6

Enabling Computational Design of ZIFs Using ReaxFF.

Yang Y, Shin YK, Li S, Bennett TD, van Duin ACT, Mauro JC. Yang Y, et al. Among authors: shin yk. J Phys Chem B. 2018 Oct 18;122(41):9616-9624. doi: 10.1021/acs.jpcb.8b08094. Epub 2018 Oct 9. J Phys Chem B. 2018. PMID: 30265536

7

Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory.

Yang Y, Wilkinson CJ, Lee KH, Doss K, Bennett TD, Shin YK, van Duin ACT, Mauro JC. Yang Y, et al. Among authors: shin yk. J Phys Chem Lett. 2018 Dec 20;9(24):6985-6990. doi: 10.1021/acs.jpclett.8b03348. Epub 2018 Dec 3. J Phys Chem Lett. 2018. PMID: 30484656

8

Development of the ReaxFF Methodology for Electrolyte-Water Systems.

Fedkin MV, Shin YK, Dasgupta N, Yeon J, Zhang W, van Duin D, van Duin ACT, Mori K, Fujiwara A, Machida M, Nakamura H, Okumura M. Fedkin MV, et al. Among authors: shin yk. J Phys Chem A. 2019 Mar 14;123(10):2125-2141. doi: 10.1021/acs.jpca.8b10453. Epub 2019 Mar 1. J Phys Chem A. 2019. PMID: 30775922

9

A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing.

Gao Y, Shin YK, Martinez D, Manogharan G, van Duin ACT. Gao Y, et al. Among authors: shin yk. Phys Chem Chem Phys. 2019 Oct 14;21(38):21517-21529. doi: 10.1039/c9cp03585k. Epub 2019 Sep 19. Phys Chem Chem Phys. 2019. PMID: 31536067

10

ReaxFF molecular dynamics simulations of electrolyte-water systems at supercritical temperature.

Dasgupta N, Shin YK, Fedkin MV, van Duin A. Dasgupta N, et al. Among authors: shin yk. J Chem Phys. 2020 May 29;152(20):204502. doi: 10.1063/5.0006676. J Chem Phys. 2020. PMID: 32486685

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