Cory’s Google Scholar profile.
👀 can’t access? see ChemRxiv or arXiv for preprints or email Cory for a PDF.
pubs
@ Oregon State University
"Multi-fidelity Bayesian Optimization of Covalent Organic Frameworks for Xenon/Krypton Separations"
N. Gantzler, A. Deshwal, J. Doppa, C. Simon
N. Gantzler, A. Deshwal, J. Doppa, C. Simon
Digital Discovery. 2023.
link.
"Data-driven imputation of miscibility of aqueous solutions via graph-regularized logistic matrix factorization"
D. Behnoudfar, C. Simon, J. Schrier
D. Behnoudfar, C. Simon, J. Schrier
The Journal of Physical Chemistry B. 2023.
link.
"A tutorial on the Bayesian statistical approach to inverse problems"
F. Waqar, S. Patel, C. Simon
F. Waqar, S. Patel, C. Simon
APL Machine Learning. 2023.
link.
"A Bayesian treatment of the German tank problem"
C. Simon
C. Simon
The Mathematical Intelligencer. 2023.
link.
"Classifying the toxicity of pesticides to honey bees via support vector machines with random walk graph kernels"
P. Yang, E. A. Henle, X. Z. Fern, C. Simon
P. Yang, E. A. Henle, X. Z. Fern, C. Simon
The Journal of Chemical Physics. 2022.
link.
note: on the cover; JCP Editors' Choice 2022; covered by Scilight "The buzz about machine learning and pesticide toxicity".
"Computation-informed optimization of Ni(PyC)₂ functionalization for noble gas separations"
N. Gantzler, M.-B. Kim, A. Robinson, M. W. Terban, S. Ghose, R. E. Dinnebier, A. H. York, D. Tiana, C. M. Simon, P. K. Thallapally
N. Gantzler, M.-B. Kim, A. Robinson, M. W. Terban, S. Ghose, R. E. Dinnebier, A. H. York, D. Tiana, C. M. Simon, P. K. Thallapally
Cell Reports Physical Science. 2021.
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"PoreMatMod.jl: Julia package for in silico post-synthetic modification of crystal structure models"
E. A. Henle, N. Gantzler, P. K. Thallapally, X. Z. Fern, C. Simon
E. A. Henle, N. Gantzler, P. K. Thallapally, X. Z. Fern, C. Simon
Journal of Chemical Information and Modeling. 2021.
link.
note: ACS Editors’ Choice
"Bayesian optimization of nanoporous materials"
A. Deshwal, C. Simon, J. R. Doppa
A. Deshwal, C. Simon, J. R. Doppa
Molecular Systems Design & Engineering. 2021.
link.
"Non-injective gas sensor arrays: identifying undetectable composition changes"
N. Gantzler*, A. Henle*, P. Thallapally, X. Fern, C. Simon. * => equal contribution
N. Gantzler*, A. Henle*, P. Thallapally, X. Fern, C. Simon. * => equal contribution
Journal of Physics: Condensed Matter. 2021.
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"Recommendation System to Predict Missing Adsorption Properties of Nanoporous Materials"
A. Sturluson, A. Raza, G. McConachie, D. Siderius, X. Fern, C. Simon
A. Sturluson, A. Raza, G. McConachie, D. Siderius, X. Fern, C. Simon
Chemistry of Materials. 2021.
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"Adsorbed xenon propellant storage: are nanoporous materials worth the weight?"
M. T. Huynh, N. Gantzler, S. Hough, D. Roundy, P. K. Thallapally, C. M. Simon
M. T. Huynh, N. Gantzler, S. Hough, D. Roundy, P. K. Thallapally, C. M. Simon
Materials Advances. 2021.
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"Evaluating the Fitness of Combinations of Adsorbents for Quantitative Gas Sensor Arrays"
R. Sousa, C. Simon
R. Sousa, C. Simon
ACS Sensors. 2020.
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"Statistical mechanical model of gas adsorption in a metal-organic framework harboring a rotaxane molecular shuttle"
J. Carney, D. Roundy, C. Simon
J. Carney, D. Roundy, C. Simon
Langmuir. 2020.
link.
"Message passing neural networks for partial charge assignment to metal-organic frameworks"
A. Raza, A. Sturluson, C. Simon, X. Fern
A. Raza, A. Sturluson, C. Simon, X. Fern
Journal of Physical Chemistry C. 2020.
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"The SIR dynamic model of infectious disease transmission and its analogy with chemical kinetics"
C. Simon
C. Simon
PeerJ Physical Chemistry. 2020.
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note: highlighted in "Highlights in PeerJ Physical Chemistry"
"Curating metal-organic frameworks to compose robust gas sensor arrays in dilute conditions"
A. Sturluson, R. Sousa, Y. Zhang, M. T. Huynh, C. Laird, A. H. York, C. Silsby, C. H. Chang, C. Simon
A. Sturluson, R. Sousa, Y. Zhang, M. T. Huynh, C. Laird, A. H. York, C. Silsby, C. H. Chang, C. Simon
ACS Applied Materials & Interfaces. 2020.
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"Understanding Gas Storage in Cuboctahedral Porous Coordination Cages"
G. Lorzing, E. Gosselin, B. Trump, A. H. York, A. Sturluson, C. Rowland, G. P. A. Yap, C. M. Brown, C. Simon, E. D. Bloch
G. Lorzing, E. Gosselin, B. Trump, A. H. York, A. Sturluson, C. Rowland, G. P. A. Yap, C. M. Brown, C. Simon, E. D. Bloch
Journal of the American Chemical Society. 2019.
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"The Role of Molecular Modeling and Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation"
A. Sturluson, M. T. Huynh, A. Kaija, C. Laird, S. Yoon, F. Hou, Z. Feng, C. Wilmer, Y. Colon, Y. Chung, D. Siderius, C. Simon
A. Sturluson, M. T. Huynh, A. Kaija, C. Laird, S. Yoon, F. Hou, Z. Feng, C. Wilmer, Y. Colon, Y. Chung, D. Siderius, C. Simon
Molecular Simulation. 2019.
link.
"Eigencages: Learning a latent space of porous cage molecules"
A. Sturluson, M. T. Huynh, A. H. York, C. Simon
A. Sturluson, M. T. Huynh, A. H. York, C. Simon
ACS Central Science. 2018.
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"Multi- and instabilities in gas partitioning between nanoporous materials and rubber balloons"
C. Simon, C. Carraro
C. Simon, C. Carraro
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences. 2018.
link.
"High-Throughput Computational Screening of Multivariate Metal-Organic Frameworks (MTV-MOFs) for CO<sub>2</sub> Capture"
S. Li, Y. Chung, C. Simon, R. Snurr
S. Li, Y. Chung, C. Simon, R. Snurr
The Journal of Physical Chemistry Letters. 2018.
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"Xenon Gas Separation and Storage using Metal Organic Frameworks"
D. Banerjee, C. Simon, S. Elsaidi, M. Haranczyk, P. Thallapally
D. Banerjee, C. Simon, S. Elsaidi, M. Haranczyk, P. Thallapally
Chem. 2018.
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@ University of California, Berkeley
"Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties"
C. Simon, E. Braun, C. Carraro, B. Smit
C. Simon, E. Braun, C. Carraro, B. Smit
Proceedings of the National Academy of Sciences. 2017.
link.
"Adsorbate-induced lattice deformation in the IRMOF-74 series"
S. Jawahery, C. Simon, E. Braun, M. Witman, D. Tiana, B. Vlaisavljevich, B. Smit
S. Jawahery, C. Simon, E. Braun, M. Witman, D. Tiana, B. Vlaisavljevich, B. Smit
Nature Communications. 2017.
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"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
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. 2017.
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"The Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage"
Aaron W Thornton, Cory M Simon, Jihan Kim, Ohmin Kwon, Kathryn S Deeg, Kristina Konstas, Steven J Pas, Matthew R Hill, David A Winkler, Maciej Haranczyk, Berend Smit
Aaron W Thornton, Cory M Simon, Jihan Kim, Ohmin Kwon, Kathryn S Deeg, Kristina Konstas, Steven J Pas, Matthew R Hill, David A Winkler, Maciej Haranczyk, Berend Smit
Chemistry of Materials. 2017.
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"Noria, a highly Xe-selective Nanoporous Organic Solid"
R. Patil, D. Banerjee, C. Simon, J. Atwood, P. Thallapally
R. Patil, D. Banerjee, C. Simon, J. Atwood, P. Thallapally
Chemistry- A European Journal. 2016.
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"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
D. Banerjee, C. Simon, A. Plonka, R. Motkuri, J. Liu, X. Chen, B. Smit, J. Parise, M. Haranczyk, P. Thallapally
Nature Communications. 2016.
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"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
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.
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"pyIAST: Ideal Adsorbed Solution Theory (IAST) Python package"
C. Simon, B. Smit, M. Haranczyk
C. Simon, B. Smit, M. Haranczyk
Computer Physics Communications. 2016.
link.
"What Are the Best Materials To Separate a Xenon/Krypton Mixture?"
C. Simon, R. Mercado, S. K. Schnell, B. Smit, and M. Haranczyk
C. Simon, R. Mercado, S. K. Schnell, B. Smit, and M. Haranczyk
Chemistry of Materials. 2015.
link.
"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
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.
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"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
Y. Bao, R. L. Martin, C. Simon, M. Haranczyk, B. Smit, and M.W. Deem
Journal of Physical Chemistry C. 2014.
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"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
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.
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"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
R. L. Martin, C. Simon, B. Medasani, D. Britt, B. Smit, and M. Haranczyk
Journal of Physical Chemistry C. 2014.
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"In silico design of porous polymer networks: high-throughput screening for methane storage materials"
R. L. Martin, C. Simon, B. Smit, M. Haranczyk
R. L. Martin, C. Simon, B. Smit, M. Haranczyk
Journal of the American Chemical Society. 2014.
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"Optimizing nanoporous materials for gas storage"
C. Simon, J. Kim, L.C. Lin, R.L. Martin, M. Haranczyk, B. Smit
C. Simon, J. Kim, L.C. Lin, R.L. Martin, M. Haranczyk, B. Smit
Physical Chemistry Chemical Physics. 2014.
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"Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks"
R. L. Martin, M.N. Shahrak, J. Swisher, C. Simon, J. Sculley, H. C. Zhou, B. Smit, and M. Haranczyk
R. L. Martin, M.N. Shahrak, J. Swisher, C. Simon, J. Sculley, H. C. Zhou, B. Smit, and M. Haranczyk
Journal of Physical Chemistry C. 2013.
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@ Okinawa Institute of Science and Technology
"The role of dendritic spine morphology in the compartmentalization and delivery of surface receptors"
C. Simon, I. Hepburn, W. Chen, E. De Schutter
C. Simon, I. Hepburn, W. Chen, E. De Schutter
Journal of Computational Neuroscience. 2013.
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@ University of British Columbia
"Pattern formation of Rho GTPases in single cell wound healing"
C. Simon, E. Vaughan, W. Bement, and L. Edelstein-Keshet
C. Simon, E. Vaughan, W. Bement, and L. Edelstein-Keshet
Molecular Biology of the Cell. 2013.
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"A variational approach to modeling aircraft hoses and flexible conduits"
K. Han, H. Hu, E. Ko, O. Ozer, C. Simon, C. Tan
K. Han, H. Hu, E. Ko, O. Ozer, C. Simon, C. Tan
Mathematics-in-Industry Case Studies. 2012.
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@ Virginia Tech
"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
C. Simon, N. Yosinao
Journal of Theoretical Biology. 2011.
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