Yun Kyung Shin
Yun Kyung Shin
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The ReaxFF reactive force-field: development, applications and future directions
TP Senftle, S Hong, MM Islam, SB Kylasa, Y Zheng, YK Shin, ...
npj Computational Materials 2 (1), 1-14, 2016
Reactive potentials for advanced atomistic simulations
T Liang, YK Shin, YT Cheng, DE Yilmaz, KG Vishnu, O Verners, C Zou, ...
Annual review of materials research 43, 109-129, 2013
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field
S Monti, A Corozzi, P Fristrup, KL Joshi, YK Shin, P Oelschlaeger, ...
Physical Chemistry Chemical Physics 15 (36), 15062-15077, 2013
DNA binding to the silica surface
B Shi, YK Shin, AA Hassanali, SJ Singer
The Journal of Physical Chemistry B 119 (34), 11030-11040, 2015
The water–amorphous silica interface: analysis of the Stern layer and surface conduction
H Zhang, AA Hassanali, YK Shin, C Knight, SJ Singer
The Journal of chemical physics 134 (2), 024705, 2011
Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field
C Zou, YK Shin, ACT van Duin, H Fang, ZK Liu
Acta Materialia 83, 102-112, 2015
Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3 Catalyst
YK Shin, H Kwak, AV Vasenkov, D Sengupta, ACT Van Duin
Acs Catalysis 5 (12), 7226-7236, 2015
Multiscale computational understanding and growth of 2D materials: a review
K Momeni, Y Ji, Y Wang, S Paul, S Neshani, DE Yilmaz, YK Shin, ...
npj Computational Materials 6 (1), 1-18, 2020
Development of a ReaxFF reactive force field for the pt–ni alloy catalyst
YK Shin, L Gai, S Raman, ACT Van Duin
The Journal of Physical Chemistry A 120 (41), 8044-8055, 2016
The dissociated amorphous silica surface: Model development and evaluation
AA Hassanali, H Zhang, C Knight, YK Shin, SJ Singer
Journal of chemical theory and computation 6 (11), 3456-3471, 2010
Variable charge many-body interatomic potentials
YK Shin, TR Shan, T Liang, MJ Noordhoek, SB Sinnott, ACT Van Duin, ...
MRS bulletin 37 (5), 504-512, 2012
Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: Molecular dynamics study of elastic constants, diffusion, and segregation
YK Shin, H Kwak, C Zou, AV Vasenkov, ACT Van Duin
The Journal of Physical Chemistry A 116 (49), 12163-12174, 2012
Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers
NC Osti, M Naguib, K Ganeshan, YK Shin, A Ostadhossein, ...
Physical Review Materials 1 (6), 065406, 2017
Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field
CCW Verlackt, EC Neyts, T Jacob, D Fantauzzi, M Golkaram, YK Shin, ...
New Journal of Physics 17 (10), 103005, 2015
First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques
HZ Fang, SL Shang, Y Wang, ZK Liu, D Alfonso, DE Alman, YK Shin, ...
Journal of Applied Physics 115 (4), 043501, 2014
Atomistic adsorption of oxygen and hydrogen on platinum catalysts by hybrid grand canonical Monte Carlo/reactive molecular dynamics
L Gai, YK Shin, M Raju, ACT Van Duin, S Raman
The Journal of Physical Chemistry C 120 (18), 9780-9793, 2016
Enabling computational design of ZIFs using ReaxFF
Y Yang, YK Shin, S Li, TD Bennett, ACT Van Duin, JC Mauro
The Journal of Physical Chemistry B 122 (41), 9616-9624, 2018
Development of the ReaxFF methodology for electrolyte–water systems
MV Fedkin, YK Shin, N Dasgupta, J Yeon, W Zhang, D Van Duin, ...
The Journal of Physical Chemistry A 123 (10), 2125-2141, 2019
Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li 1+ x Al x Ti 2− x (PO 4) 3 (LATP)
YK Shin, MY Sengul, ASM Jonayat, W Lee, ED Gomez, CA Randall, ...
Physical Chemistry Chemical Physics 20 (34), 22134-22147, 2018
Prediction of the glass transition temperatures of zeolitic imidazolate glasses through topological constraint theory
Y Yang, CJ Wilkinson, KH Lee, K Doss, TD Bennett, YK Shin, ...
The Journal of Physical Chemistry Letters 9 (24), 6985-6990, 2018
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