Research Interests

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 s...
    Z. Cao, G. A. Voth
    J. Chem. Phys, (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. 2014, 10(9), 3634-3640, (2014)
  • Proton Transport Under External Applied Voltage
    Z. Cao, R. Kumar, Y. Peng, G. A. Voth
    J. Phys. Chem. B, 2014, 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. 2012, 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. 2012, 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., 2010, 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., 2008, 113(8), 3096-3104, (2008)

Education Profile

 

  • B. S. Chemistry, Department of Chemistry, Nankai University, Tianjin, China, 2007
  • M. S. Inorganic Chemistry, Department of Chemistry, Nankai University, Tianjin, China, 2010
  • M. S. Physical Chemistry, Department of Chemistry, University of Chicago, Chicago, IL, USA, 2011
  • Ph. D. Physical Chemistry, Department of Chemistry, University of Chicago, Chicago, IL, USA, 2015

Professional Profile

  • 2015-: Postdoctoral fellow, KAUST, Jeddah, Saudi Arabia

KAUST Affiliations

  • KAUST Catalysis Center (KCC)
  • Physical Sciences and Engineering Division(PSE)