450 citations · 450 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…
Towards Universal Neural Network Potential for Material Discovery Applicable to Arbitrary Combination of 45 Elements
So Takamoto, Chikashi Shinagawa, Daisuke Motoki +19
Computational material discovery is under intense study owing to its ability to explore the vast space of chemical systems. Neural network potentials (NNPs) have been shown to be p…