69 citations · 69 across the 2 of their papers we have counts for
3 papers
High-Throughput Computational Exploration of MOFs for Short-Chain PFAS Removal
Mengru Zhang, Satyanarayana Bonakala, Taku Watanabe +2
Short-chain per- and polyfluoroalkyl substances (PFASs) are increasingly replacing regulated long-chain PFASs, yet they remain challenging to remove from water due to their high pe…
Towards Accurate and Scalable High-throughput MOF Adsorption Screening: Merging Classical Force Fields and Universal Machine Learned Interatomic Potentials
Satyanarayana Bonakala, Mohammad Wahiduzzaman, Taku Watanabe +2
High-throughput computational screening (HTCS) of gas adsorption in metal-organic frameworks (MOFs) typically relies on classical generic force fields such as the Universal Force F…
Equation of state of fluid methane from first principles with machine learning potentials
Max Veit, Sandeep Kumar Jain, Satyanarayana Bonakala +3
The predictive simulation of molecular liquids requires models that are not only accurate, but computationally efficient enough to handle the large systems and long time scales req…