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 | 246 | 2013 |
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 | 115 | 2015 |
Peel-and-stick: mechanism study for efficient fabrication of flexible/transparent thin-film electronics CH Lee, JH Kim, C Zou, IS Cho, JM Weisse, W Nemeth, Q Wang, ... Scientific reports 3 (1), 2917, 2013 | 78 | 2013 |
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 | 78 | 2012 |
Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study MM Islam, C Zou, ACT Van Duin, S Raman Physical Chemistry Chemical Physics 18 (2), 761-771, 2016 | 76 | 2016 |
A Reaxff reactive force-field for proton transfer reactions in bulk water and its applications to heterogeneous catalysis ACT van Duin, C Zou, K Joshi, V Bryantsev, WA Goddard | 72 | 2013 |
Molecular dynamics investigation of the effects of tip–substrate interactions during nanoindentation F Tavazza, TP Senftle, C Zou, CA Becker, ACT Van Duin The Journal of Physical Chemistry C 119 (24), 13580-13589, 2015 | 68 | 2015 |
Theoretical investigation of hydrogen adsorption and dissociation on iron and iron carbide surfaces using the ReaxFF reactive force field method C Zou, ACT Van Duin, DC Sorescu Topics in Catalysis 55, 391-401, 2012 | 68 | 2012 |
Investigation of complex iron surface catalytic chemistry using the ReaxFF reactive force field method C Zou, A Van Duin Jom 64, 1426-1437, 2012 | 61 | 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), 2014 | 47 | 2014 |
Large Scale Reactive Molecular Dynamics Simulation and Kinetic Modeling of High Temperature Pyrolysis of the Gloeocapsomorphaprisca Microfossils C Zou, S Raman, ACT van Duin The Journal of Physical Chemistry B 118 (23), 6302–6315, 2014 | 26 | 2014 |
Development and application of the Reaxff potential for heterogeneous catalysis and metal oxidation: Toward the dynamic sampling of large free energy surface C Zou The Pennsylvania State University, 2014 | | 2014 |
Computational Catalysis Royal Society of Chemistry Staff Royal Society of Chemistry, 2013 | | 2013 |
Development and application of a ReaxFF description for formation of hydrocarbons on iron and iron carbide Fisher-Tropsch catalysts C Zou, A Van Duin, DC Sorescu 2011 AIChE Annual Meeting, 11AIChE, 2011 | | 2011 |