| 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 | 2033 | 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 (1), 109-129, 2013 | 260 | 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 | 162 | 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 | 148 | 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 | 146 | 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), 22, 2020 | 145 | 2020 |
| 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 | 130 | 2015 |
| 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 | 97 | 2016 |
| 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), 2011 | 93 | 2011 |
| 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 | 87 | 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 | 76 | 2017 |
| 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 | 75 | 2012 |
| 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 | 72 | 2019 |
| 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 | 70 | 2010 |
| 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 | 67 | 2018 |
| 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 | 58 | 2015 |
| 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 | 56 | 2016 |
| 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), 2014 | 52 | 2014 |
| 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 | 43 | 2018 |
| Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO2/Ti3C2T2 MXene Heterostructures K Ganeshan, YK Shin, NC Osti, Y Sun, K Prenger, M Naguib, M Tyagi, ... ACS Applied Materials & Interfaces 12 (52), 58378-58389, 2020 | 41 | 2020 |
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityAdresse e-mail validée de psu.edu