Concepedia

Effect of π-conjugation spacer (CC) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study

Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Usman Khan, Beenish Bashir, Muhammad Iqbal, Yuzhi Song, Syed Ali Raza Naqvi, Zulfiqar Ali Khan

Computational and Theoretical Chemistry · 2012 · 161 citations · 62 references

DOI

Concepts

References

62

Density-functional exchange-energy approximation with correct asymptotic behavior

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

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations

, , +11

Chemistry with ADF

G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends et al. · Journal of Computational Chemistry · 2001 · 10K citations

, , +17

Relativistic regular two-component Hamiltonians

Erik van Lenthe, Evert Jan Baerends, J. G. Snijders · The Journal of Chemical Physics · 1993 · 4.4K citations

, , +11

Towards an order- N DFT method

Célia Fonseca Guerra, J. G. Snijders, G. te Velde et al. · Theoretical Chemistry Accounts · 1998 · 2.8K citations

, , +11