3T-VASP: fast ab-initio electrochemical reactor via multi-scale gradient energy minimization
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DOI: 10.1038/s41467-024-54453-1
Abstract: Ab-initio methods such as density functional theory (DFT) is useful for fundamental atomistic-level study and is widely used across many scientific fields, including for the discovery of electrochemical reaction byproducts. However, many DFT steps may… read more here.
Keywords: reaction; reaction byproducts; energy minimization; energy ... See more keywords