Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

280 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.

Review of 5-V electrodes for Li-ion batteries: status and trends (2013, result): “These experimental values are in excellent agreement with recent theoretical predictions [431–433].”
The high-throughput highway to computational materials design. (2013, background): “…the various forms of generalized gradient approximations (GGA) — may lead to large errors in voltage predictions in redox processes that involve electron transfer between different orbitals, and more advanced and precise hybrid functionals are currently too computationally expensive for HT 116 .”
Efficient first-principles prediction of solid stability: Towards chemical accuracy (2018, background): “Self-interaction error manifests itself in transition metal compounds, especially in semiconducting and insulating oxides, more than in main group compounds due to the presence of valence d electrons that localize more than valence sp electrons.(50) The late 3d elements Cr, Mn, Fe, Co, and Ni, are e”