Concepedia

DFT investigations of uranium complexation with amidoxime-, carboxyl- and mixed amidoxime/carboxyl-based host architectures for sequestering uranium from seawater

Xiao-Jing Guo, Xiao‐Gen Xiong, Hengfeng Gong, Ping Huai, Jiangtao Hu, Chan Jin, Liangliang Huang, Guozhong Wu

Inorganica Chimica Acta · 2015 · 38 citations · 46 references

DOI

Concepts

References

46

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

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

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Andreas Klamt, Gerrit Schüürmann · Journal of the Chemical Society Perkin Transactions 2 · 1993 · 9.4K citations

, , +17

Energy-adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide

W. Küchle, Michael Dolg, Hermann Stoll · The Journal of Chemical Physics · 1994 · 1.7K citations

, , +17