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Arun Gopalan
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Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks
BJ Bucior, NS Bobbitt, T Islamoglu, S Goswami, A Gopalan, T Yildirim, ...
Molecular Systems Design & Engineering 4 (1), 162-174, 2019
2142019
Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks
S Kancharlapalli, A Gopalan, M Haranczyk, RQ Snurr
Journal of Chemical Theory and Computation 17 (5), 3052-3064, 2021
682021
Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites
A Gopalan, BJ Bucior, NS Bobbitt, RQ Snurr
Molecular Physics 117 (23-24), 3683-3694, 2019
252019
Molecular building block-based electronic charges for high-throughput screening of metal–organic frameworks for adsorption applications
E Argueta, J Shaji, A Gopalan, P Liao, RQ Snurr, DA Gómez-Gualdrón
Journal of chemical theory and computation 14 (1), 365-376, 2018
232018
Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks
S Hwang, A Gopalan, M Hovestadt, F Piepenbreier, C Chmelik, ...
Molecules 23 (3), 668, 2018
212018
In silico engineering of ion-exchanged zeolites for high-performance carbon capture in PSA processes
Z Deng, A Gopalan, L Sarkisov
Chemical Engineering Journal 459, 141597, 2023
62023
Molecular Siting of C1–C6 n-Alkanes in ZIF-4: A Hybrid Monte Carlo Study
A Gopalan, RQ Snurr
The Journal of Physical Chemistry C 125 (29), 16256-16267, 2021
52021
Molecular Simulations of the Chain Length Dependent Adsorption of C7‐C14 n‐Alkanes in ZIF‐8 
A Gopalan, RQ Snurr
Chemie Ingenieur Technik, 2023
12023
Adsorption in Metal-Organic Frameworks for Energy Applications
A Gopalan
Northwestern University, 2021
2021
Accelerating the Characterization and Design of Nanoporous Materials with Data-Driven Models
B Bucior, NS Bobbitt, T Islamoglu, S Goswami, A Gopalan, T Yildirim, ...
2018 AIChE Annual Meeting, 2018
2018
Computationally-Efficient High-Throughput Screening of Nanoporous Materials for Hydrogen Storage
NS Bobbitt, B Bucior, A Gopalan, N Bagheri, RQ Snurr
2018 AIChE Annual Meeting, 2018
2018
Identifying New Descriptors for Gas Storage in Nanoporous Materials
B Bucior, NS Bobbitt, A Gopalan, RQ Snurr
2017 AIChE Annual Meeting, 2017
2017
Computationally-Efficient High-Throughput Screening of Metal-Organic Frameworks for Hydrogen Storage
NS Bobbitt, A Gopalan, B Bucior, J Chen, RQ Snurr
2017 AIChE Annual Meeting, 2017
2017
Supplementary Information for Fast and Accurate Prediction of Hydrogen Adsorption in Nanoporous Materials
A Gopalan, B Bucior, NS Bobbitt, RQ Snurr
Rn 124, 4.25, 0
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