Density functional theory (DFT) has been widely applied in modern materials discovery and
many materials databases, including the open quantum materials database (OQMD) …

The availability of quantitatively accurate total energies (E tot) of atoms, molecules, and
solids, enabled by the development of density functional theory (DFT), has transformed solid …

Multicomponent alloys and oxides are material systems, offering the great promise of unique
yet advantageous catalytic properties through appropriate choice of compositions. However …

Spinel‐structured LiMn2O4 (LMO) is a desirable cathode material for Li‐ion batteries due to
its low cost, abundance, and high power capability. However, LMO suffers from limited cycle …

Future lithium (Li) energy storage technologies, in particular solid-state configurations with a
Li metal anode, opens up the possibility of using cathode materials that do not necessarily …

Embedding a lithiated cobalt oxide spinel (Li2Co2O4, or LiCoO2) component or a nickel-
substituted LiCo1–x Ni x O2 analogue in structurally integrated cathodes such as x …

Set forth herein are positive electrode active material com positions, eg, lithium-rich nickel
manganese cobalt oxides. The lithium-rich nickel manganese cobalt oxides set forth herein …

The performance of olivine cathode materials can be improved using core/shell structures
such as LiMnPO4/LiFePO4 and LiMnPO4/LiNiPO4. We use density functional theory to …

Abstract Anodes made of Li, Na, or Mg metal present a rare opportunity to double the energy
density of rechargeable batteries. However, these metals are highly reactive with many …

The enthalpy of formation is an important thermodynamic property. Developing fast and
accurate methods for its prediction is of practical interest in a variety of applications. Material …