Zhen Cao, PhD

Postdoctoral Fellows

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 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
  • M.S., Inorganic Chemistry, Nankai University, Tianjin, China, 2010
  • B.S., Chemistry, Nankai University, Tianjin, China, 2007

Professional Profile

  • 2015-Present: Postdoctoral fellow, KAUST, Thuwal, Saudi Arabia

KAUST Affiliations

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

Research Interests Keywords

Density functional theory Catalysis