Combine multi-scale simulation methods to explore detailed mechanisms of important chemical reactions applicable in material or biological systems.
Selected Publications
The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites Z. Cao, G.A. Voth J. Chem. Phys., Submitted, (2015)
Hydrated proton structure and diffusion at platinum surfaces Z. Cao, R. Kumar, Y. Peng, G.A. Voth J. Chem. Phys. C., 119(26), 14675-14682, (2015)
Ion transport through ultrathin electrolyte under applied voltages Z. Cao, Y. Peng, R. Kumar, G.A. Voth J. Phys. Chem. B., 119(24), 7516-7521, (2015)
Path integral coarse-graining replica exchange method for enhanced sampling Y. Peng, Z. Cao, R. Zhou, G.A. Voth J. Chem. Theory Chem, 10(9), 3634-3640, (2014)
Proton transport under external applied voltage Z. Cao, R. Kumar, Y. Peng, G.A. Voth J. Phys. Chem. B, 118(28), 8090-8098, (2014)
Solvent free ionic solution models from multiscale coarse-graining Z. Cao, J.F. Dama, L. Lu, G.A. Voth J. Chem. Theory Chem., 9(1), 172-178, (2012)
Cation-π interaction between a free-base porphyrin and an ionic liquid: a computational study Z. Cao, S. Li, T. Yan ChemPhysChem., 13(7), 1743-1747, (2012)
Mechanism of fast proton transport along one-dimensional water chains confined in carbon nanotubes Z. Cao, Y. Peng, T. Yan, S. Li, A. Li, G.A. Voth J. Am. Chem. Soc., 132(33), 11395-11397, (2010)
Molecular dynamics simulation of fullerene C60 in ethanol solution Z. Cao, Y. Peng, S. Li, L. Liu, T. Yan J. Phys. Chem. C., 113(8), 3096-3104, (2008)
Education
Ph.D., Physical Chemistry, University of Chicago, Chicago, IL, USA, 2015
M.S., Physical Chemistry, University of Chicago, Chicago, IL, USA, 2011
