Yun Kyung Shin
Yun Kyung Shin
Verified email at psu.edu
TitleCited byYear
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, 15011, 2016
4162016
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
1382013
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
622011
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
572013
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
482012
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
482010
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
472015
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
432015
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
402012
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
362014
State-to-state reaction dynamics of CH3I photodissociation at 304 nm
G Li, YK Shin, HJ Hwang
The Journal of Physical Chemistry A 109 (41), 9226-9231, 2005
252005
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
242015
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
202015
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
142016
Reactive force fields: concepts of ReaxFF and applications to high-energy materials
A van Duin, O Verners, YK Shin
International Journal of Energetic Materials and Chemical Propulsion 12 (2), 2013
132013
npj Comput. Mater. 2, 15011 (2016)
TP Senftle, S Hong, MM Islam, SB Kylasa, Y Zheng, YK Shin, ...
122015
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, ACT van Duin, ...
Physical Review Materials 1 (6), 065406, 2017
112017
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
112016
The photodissociation reaction dynamics of at (, , and )
G Li, YK Shin, HJ Hwang
The Journal of chemical physics 125 (21), 214312, 2006
92006
Molecular dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation
O Verners, YK Shin, ACT van Duin
Journal of Applied Physics 114 (2), 023501, 2013
52013
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Articles 1–20