Publications

Lukas W. Bingel, Andrew Chen, Mayank Agrawal, David S. Sholl (2020). Experimentally-Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-analysis. Journal of Chemical & Engineering Data, 65, 10, 4970–4979.

Ankit Agrawal, Mayank Agrawal, Donguk Suh, Yunsheng Ma, Ryotaro Matsuda, Akira Endo, Wei-Lun Hsu, Hirofumi Daiguji (2020). Molecular simulation study on the flexibility in the interpenetrated metal–organic framework LMOF-201 using reactive force field. Journal of Materials Chemistry A, 8, 16385-16391.

Ankit Agrawal, Mayank Agrawal, Donguk Suh, Shubo Fei, Amer Alizadeh, Yunsheng Ma, Ryotaro Matsuda, Wei-Lun Hsu, Hirofumi Daiguji (2020). Augmenting the Carbon Dioxide Uptake and Selectivity of Metal-Organic Frameworks by Metal Substitution: Molecular Simulations of LMOF-202. ACS Omega, 5 (28), 17193-17198.

Jongwoo Park, Mayank Agrawal, Dorina F. Sava Gallis, Jacob A. Harvey, Jeffrey A. Greathouse, David S. Sholl (2020). Impact of Intrinsic Framework Flexibility for Selective Adsorption of Sarin in Non-aqueous Solvents Using Metal-organic Frameworks. Physical Chemistry Chemical Physics, 22, 6441-6448.

Mayank Agrawal, Rebecca Han, Dinushka Herath, David S. Sholl (2020). Does Repeat Synthesis in Materials Chemistry Obey a Power Law?. Proceedings of National Academy of Sciences U.S.A., 201918484.

Mayank Agrawal, Salah Eddine Boulfelfel, Dorina F Sava Gallis, Jeffery A. Greathouse, David S. Sholl (2019). Determining Diffusion Coefficients of Chemical Warfare Agents in Metal-Organic Frameworks. The Journal of Physical Chemistry Letters, 10 (24), 7823-7830.

Mayank Agrawal, David S. Sholl (2019). Effect of Intrinsic Flexibility on Adsorption Properties of Metal-Organic Frameworks at Dilute and Non-dilute Loadings. ACS Applied Materials & Interfaces, 11 (34), 31060-31068.

Mayank Agrawal, Dorina F. Sava Gallis, Jeffery A. Greathouse, David S. Sholl (2018). How Useful Are Common Simulants of Chemical Warfare Agents at Predicting Adsorption Behavior?. The Journal of Physical Chemistry C, 122 (45), 26061-26069.

Mayank Agrawal, Souryadeep Bhattacharyya, Yi Huang, Krishna C. Jayachandrababu, Christopher R. Murdock, Jason A. Bentley, Alejandra Rivas-Cardona, Machteld M. Mertens, Krista S. Walton, David S. Sholl, Sankar Nair (2017). Liquid Phase Multicomponent Separation of Xylene Mixtures by Flexible MIL-53 Adsorbents. The Journal of Physical Chemistry C, 122 (1), 386-397.