Concepedia

Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory

Hitler Louis, Terkumbur E. Gber, Fredrick C. Asogwa, Ededet A. Eno, Tomsmith O. Unimuke, Victoria M. Bassey, Benedict I. Ita

Materials Chemistry and Physics · 2021 · 112 citations · 39 references

DOI

Concepts

References

39

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

, , +12

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

, , +17

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

, , +15

The electrostatic potential: an overview

Jane S. Murray, Peter Politzer · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 1.8K citations

, , +14