Influence of brønsted-acid and cation-exchange sites on ethene adsorption in ZSM-5 YH Yeh, C Rzepa, S Rangarajan, RJ Gorte Microporous and Mesoporous Materials 284, 336-342, 2019 | 11 | 2019 |
Estimating vibrational and thermodynamic properties of adsorbates with uncertainty using data driven surrogates H Tian, C Rzepa, R Upadhyay, S Rangarajan AIChE Journal 65 (12), e16838, 2019 | 6 | 2019 |
Computational investigation of correlations in adsorbate entropy for pure-silica zeolite adsorbents C Rzepa, DW Siderius, HW Hatch, VK Shen, S Rangarajan, J Mittal The Journal of Physical Chemistry C 124 (30), 16350-16361, 2020 | 4 | 2020 |
DFT based microkinetic modeling of confinement driven [4+ 2] Diels–Alder reactions between ethene and isoprene in H-ZSM5 C Rzepa, S Rangarajan Catalysis Science & Technology 12 (24), 7389-7407, 2022 | 1 | 2022 |
A computational framework accompanied by machine learning techniques for designing two-dimensional/organic hybrid quantum materials S Kastuar, C Rzepa, C Ekuma, S Rangarajan APS March Meeting Abstracts 2023, Q28. 002, 2023 | | 2023 |
Machine Learning-guided Design of Emerging 2D-based Materials S Kastuar, C Ekuma, C Rzepa, S Rangarajan, ZL Liu Bulletin of the American Physical Society 67, 2022 | | 2022 |
Inferring Structure-Entropy Correlations of Zeolite-Adsorbate Interactions Using Monte-Carlo Simulations & Machine Learning C Rzepa, S Rangarajan 2022 AIChE Annual Meeting, 2022 | | 2022 |
A DFT and Microkinetic Modeling Study of Confinement Driven Diels-Alder Reactions in Acidic Zeolites C Rzepa, S Rangarajan 2021 AIChE Annual Meeting, 2021 | | 2021 |
Towards Data-Driven Structure-Property Relations for Predicting Adsorption Entropy in Siliceous Zeolites C Rzepa, D Siderius, H Hatch, VK Shen, S Rangarajan, J Mittal 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
Quantification of the Thermodynamic Effects Regarding Alkane Adsorption within ZSM-5 Using Advanced Sampling Grand Canonical Monte Carlo Simulations C Rzepa, D Siderius, H Hatch, VK Shen, S Rangarajan, J Mittal 2019 AIChE Annual Meeting, 2019 | | 2019 |