| 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 | 664 | 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 | 165 | 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 | 76 | 2013 |
| 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 | 69 | 2011 |
| 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 | 65 | 2015 |
| 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 | 56 | 2015 |
| 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 | 51 | 2012 |
| 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 | 51 | 2010 |
| 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 | 44 | 2012 |
| 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 | 40 | 2014 |
| 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 | 39 | 2015 |
| 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 | 33 | 2015 |
| 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 | 26 | 2017 |
| 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 | 25 | 2005 |
| 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 | 24 | 2016 |
| 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 | 18 | 2020 |
| npj Comput. Mater. 2, 15011 (2016) TP Senftle, S Hong, MM Islam, SB Kylasa, Y Zheng, YK Shin, ... | 18 | 2015 |
| 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 | 15 | 2018 |
| 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 | 15 | 2016 |
| 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 | 14 | 2013 |
Adri van DuinProfessor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu
Adri van DuinProfessor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu