digs science, math, statistical mechanics,
machine learning, and computing.


Ph.D. Chemical Engineering, University of California, Berkeley (2012-2016)
Ph.D. Mathematics, University of British Columbia (passed quals) (2010-2012)
B.S. Chemical Engineering, The University of Akron (2005-2010)


  • École Polytechnique Fédérale de Lausanne (EPFL). Guest Ph.D. student. (2016) Sion, Switzerland
  • Lawrence Berkeley National Laboratory (LBNL). US Department of Energy Fellow. (2015) Berkeley, CA
  • Stitch Fix. Data science intern. (2014) San Francisco, CA
  • Okinawa Institute of Science and Technology (OIST). Student researcher. (2012) Okinawa, Japan
  • Virginia Bioinformatics Institute at Virginia Tech. REU student. (2009) Blacksburg, VA
  • Bridgestone Americas Center for Research and Technology. Chemical engineering co-op. (2007-2009) Akron, OH


Metal-organic frameworks (MOFs) are porous, crystalline materials with enormous internal surface areas. The consequent adsorption properties of MOFs have demonstrated promise towards solving paramount energy problems such as in gas storage and gas separations. MOFs are also being explored for chemical sensing, drug delivery, and catalysis. MOFs are synthesized via the self-assembly of metal nodes or clusters and organic linker molecules. The modular and versatile chemistry of MOFs has enabled the synthesis of tens of thousands of MOFs to date. Excitingly, the high chemical tunability of MOFs allows us to engineer MOFs with diverse properties and fine-tune existing MOF architectures to target specific guest molecules.

For example, the molecular buliding blocks in a pillared square grid MOF are metals, organic linkers, and pillars.

MOF schematic

By changing the metal, node, and pillar, pillared square grid MOFs have been synthesized with the shown molecular building blocks:

MOF schematic

Our understanding of the intricate structure-property relationships for the rational design of MOFs for a given application, however, is limited. A primary goal of my research is to deliver insights to employ nanoporous materials for energy-related applications using statistical mechanical models, molecular simulations, and machine learning. My efforts include fundamental studies of single systems or paradigms with simple, yet illuminating statistical mechanical models, the development of theoretical frameworks for property prediction, and high-throughput computational screenings to predict performance rankings of MOFs and elucidate useful structure-property relationships.


Google Scholar profile here.

1 Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties
C. Simon, E. Braun, C. Carraro, B. Smit.
Proceedings of the National Academy of Sciences. (2017)

2 Adsorbate-induced lattice deformation in the IRMOF-74 series
S. Jawahery, C. Simon, E. Braun, M. Witman, D. Tiana, B. Vlaisavljevich, B. Smit.
Nature Communications. (2017)

3 Effect of Ring Rotation upon Gas Adsorption in SIFSIX-3-M (M = Fe, Ni) Pillared Square Grid Network
S. K. Elsaidi, M. H. Mohamed, C. Simon, E. Braun, T. Pham, K. A. Forrest, W. Xu, D. Banerjee, B. Space, M. J. Zaworotko, P. K. Thallapally.
Chemical Science. (2016)

4 Noria, a highly Xe-selective Nanoporous Organic Solid
R. Patil, D. Banerjee, C. Simon, J. Atwood, P. Thallapally.
Chemistry- A European Journal. (2016)

5 Metal-Organic Framework with Optimal Adsorption, Separation, and Selectivity towards Xenon
D. Banerjee, C. Simon, A. Plonka, R. Motkuri, J. Liu, X. Chen, B. Smit, J. Parise, M. Haranczyk, P. Thallapally.
Nature Communications. (2016)

6 Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials
D. Gomez-Gualdron, C. Simon, W. Lassman, D. Chen, R. L. Martin, M. Haranczyk, O. K. Farha, B. Smit, R. Q. Snurr.
Chemical Engineering Science. (2016)

7 pyIAST: Ideal Adsorbed Solution Theory (IAST) Python package
C. Simon, B. Smit, M. Haranczyk.
Computer Physics Communications. (2016)

8 What Are the Best Materials To Separate a Xenon/Krypton Mixture?
C. Simon, R. Mercado, S. K. Schnell, B. Smit, and M. Haranczyk.
Chemistry of Materials. (2015)

9 The Materials Genome in Action: Identifying the Performance Limits to Methane Storage
C. Simon, J. Kim, D. Gomez-Gualdron, J. Camp, Y. Chung, R. L. Martin, R. Mercado, M.W. Deem, D. Gunter, M. Haranczyk, D. Sholl, R. Snurr, B. Smit.
Energy & Environmental Science. (2015)

10 In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks
Y. Bao, R. L. Martin, C. Simon, M. Haranczyk, B. Smit, and M.W. Deem.
Journal of Physical Chemistry C. (2014)

11 Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks
D. Feng, K. Wang, Z. Wei, Y.P. Chen, C. Simon, R. Arvapally, R.L. Martin, M. Bosch, T.F. Liu, S. Fordham, D. Yuan, M.A. Omary, M. Haranczyk, B. Smit, H.C. Zhou.
Nature Communications. (2014)

12 In silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species
R. L. Martin, C. Simon, B. Medasani, D. Britt, B. Smit, and M. Haranczyk.
Journal of Physical Chemistry C. (2014)

13 In silico design of porous polymer networks: high-throughput screening for methane storage materials
R. L. Martin, C. Simon, B. Smit, M. Haranczyk.
Journal of the American Chemical Society. (2014)

14 Optimizing nanoporous materials for gas storage
C. Simon, J. Kim, L.C. Lin, R.L. Martin, M. Haranczyk, B. Smit.
Physical Chemistry Chemical Physics. (2014)

15 Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks
R. L. Martin, H.C. Zhou, M.N. Shahrak, B. Smit, J. Swisher, C. Simon, J. Sculley, and M. Haranczyk.
Journal of Physical Chemistry C. (2013)

16 The role of dendritic spine morphology in the compartmentalization and delivery of surface receptors
C. Simon, I. Hepburn, W. Chen, E. De Schutter.
Journal of Computational Neuroscience. (2013)

17 Pattern formation of Rho GTPases in single cell wound healing
C. Simon, E. Vaughan, W. Bement, and L. Edelstein-Keshet.
Molecular Biology of the Cell. (2013)

18 A variational approach to modeling aircraft hoses and flexible conduits
K. Han, H. Hu, E. Ko, O. Ozer, C. Simon, C. Tan.
Mathematics-in-Industry Case Studies. (2012)

19 A mathematical model to distinguish the sociological and biological susceptibility factors in disease transmission in the context of H1N1/09 influenza
C. Simon, N. Yosinao.
Journal of Theoretical Biology. (2011)

Publications for Outreach

1 Accelerating Materials Discovery with CUDA
C. Simon, J. Kim, R. L. Martin, M. Haranczyk, B. Smit.
NVIDIA’s Parallel Forall Blog. (2015)

2 Computer-Aided Search for Materials to Store Natural Gas for Vehicles
C. Simon, J. Kim, D. Gomez-Gualdron, Y. Chung, R. L. Martin, R. Mercado, M. Deem, D. Gunter, M. Haranczyk, R. Snurr, and B. Smit.
Frontiers For Young Minds. (2015)

3 Viagra ads and NSA watch lists: smoke but usually no fire
C. Simon, B. Smit.
Scientific American Guest Blog. (2013)

4 Post-Combustion CO2 Capture to Mitigate Climate Change: Separation Costs Energy
C. Simon.
Scientific American Guest Blog. (2013)