Concepedia

Regioselective synthesis and theoretical calculations of Bis(pyrido[2′,3′:3,4]pyrazolo[1,5-a]pyrimidines) linked to benzofuran units via piperazine spacer: A DFT, MM2, and MMFF94 study

Sherif M. H. Sanad, Mohamed S. Mohamed Ahmed, Ahmed E. M. Mekky, Zeinab A. Abdallah

Journal of Molecular Structure · 2021 · 28 citations · 66 references

DOI

Concepts

References

66

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations

, , +10

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.8K citations

, , +6

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.9K citations

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Density functional approach to the frontier-electron theory of chemical reactivity

Robert G. Parr, Weitao Yang · Journal of the American Chemical Society · 1984 · 3.6K citations

, , +8