Computational predictions of energy materials using density functional theory

787 citations recorded by the source corpus.

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows (2017, background): “Today, there exists several examples of new functional materials such as batteries [1,2], thermoelectrics [3,4], and catalysts [5,6] that have been designed primarily through such methods [7] and the use of computations has in some cases proven to save significant R&D costs and time [8].”
An autonomous laboratory for the accelerated synthesis of inorganic materials (2023, positive): “To close the gap between the rates of computational screening and experimental realization of novel materials 1,2 , we introduce the A-Lab, an autonomous laboratory for the solid-state synthesis of inorganic powders.”