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Welcome to the web page for the McCabe Group in the Chemical and Biomolecular Engineering Department at Vanderbilt University.

On this site, you will find links to information on members of the research group, our current research projects, available softwarepublications including PDF files where available, information on contacting us, and miscellaneous links of interest.


  • Perspective on “Open-Source Molecular Modeling Software in Chemical Engineering Focusing on the Molecular Simulation DesignFramework,” accepted in AIChE Journal
  • OpenFF MoSDeF collaboration receives NIH support 09/01/2020
  • Congratulations Dr. Alex Yang who successfully defended his thesis 12/10/2019 (not a typo!)
  • NSF REU site grant in nanoscience ( renewed 05/01/2019
  • Congratulations Dr. Andrew Summers who successfully defended his thesis 12/10/2018

Recent papers

  1. N. C. Craven, J. B. Gilmer, C. J. Spindel, A. Z. Summers, C. R. Iacovella and C. McCabe, “Examining the self-assembly of patchy alkane-grafted silica nanoparticles using molecular simulation,” Journal of Chemical Physics, 154 034903 (2021)
  2. A. Z. Summers, J. B Gilmer, C. R. Iacovella, P. T. Cummings, C. McCabe, “MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films,” Journal of Chemical Theory and Computation, 16(3) 1779-1793 (2020).
  3. A. Yang, T. C. Moore, C. R. Iacovella, M.A. Thompson, D.J. Moore, and C. McCabe, “Examining Tail and Headgroup Effects on Binary and Ternary Gel-Phase Lipid Bilayer Structure,” Journal of Physical Chemistry B, 124(15) 3043–3053 (2020).
  4. M. W. Thompson, J. B, Gilmer, R. Q. Matsumoto, C. D. Quatch, P. K. Shamaprasad, A. H. Yang, C. R. Iacovella, C. McCabe, and P.T. Cummings, “Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE),” Molecular Physics, 118(9–10) article e1742938 (2020).
  5. A. K. Nelson, Y. V. Kalyuzhnyi, T. Patsahan, C. McCabe. “Liquid-vapor phase equilibrium of a simple liquid confined in a random porous media: Second-order Barker-Henderson perturbation theory and scaled particle theory”Journal of Molecular Liquids, 300 112348 (2020)
  6. T. C. Moore, C. R. Iacovella, A. C. Leonhard, A. L. Bunge, and C. McCabe, “Molecular Dynamics Simulations of Stratum Corneum Lipid Mixtures: A Multiscale Perspective298-313-2018, Biochemical and Biophysical Research Communications, 498 313-318 (2018).
  7. T. C. Moore, R. Hartkamp, C. R. Iacovella, A. L. Bunge, and C. McCabe, “Effect of Ceramide Tail Length on the Structure of Bilayers Composed of Stratum Corneum Lipids,” Biophysical Journal, 114 113-125 (2018).
  8. C. McCabe and P. R. Westmoreland, “Revisiting the Future of Chemical Engineering,” Chemical Engineering Process, 114(10) 26-38 (2018).