Concepedia

Designing a new class of excess electron compounds with unique electronic structures and extremely large non-linear optical responses

Xianghui Li, Li Zhang, Xiaoling Zhang, Bi‐Lian Ni, Wei‐Ming Sun

New Journal of Chemistry · 2020 · 31 citations · 65 references

DOI

Concepts

Abstract

New Ca<sup>+</sup>-<bold>1</bold>-M′<sup>−</sup> (M′ = Li, Na, and K) compounds with typical alkalide features and electride-like characteristics have been obtained.

References

65

VMD: Visual molecular dynamics

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

, , +12

Multiwfn: A multifunctional wavefunction analyzer

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

, , +15

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

, , +10

Density Functionals with Broad Applicability in Chemistry

Yan Zhao, Donald G. Truhlar · Accounts of Chemical Research · 2008 · 7.1K citations

, , +17