Concepedia

Synthesis, characterization, molecular modeling and antioxidant activity of (1E,5E)-1,5-bis(1-(pyridin-2-yl)ethylidene)carbonohydrazide (H2APC) and its zinc(II), cadmium(II) and mercury(II) complexes

O.A. El‐Gammal, Gaber M. Abu El‐Reash, S. E. Ghazy, A.H. Radwan

Journal of Molecular Structure · 2012 · 104 citations · 59 references

Concepts

Inorganic ChemistryChemical EngineeringEngineeringCoordination ComplexAntioxidant ActivityMolecular ComplexChemistryMolecular ModelingInorganic Compound

References

59

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.7K citations · Full text

Engineering, Theoretical Inorganic Chemistry, Dmol3 Approach +20

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.3K citations · Full text

Numerical Analysis, Engineering, Ritz Variation Method +19

The use of conductivity measurements in organic solvents for the characterisation of coordination compounds

W. J. Geary · Coordination Chemistry Reviews · 1971 · 9.3K citations

Organic Charge-transfer Compound, Organic Material Chemistry, Chemical Engineering +7

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

Bjørk Hammer, L. B. Hansen, Jens K. Nørskov · Physical review. B, Condensed matter · 1999 · 8K citations · Full text

Materials Science, Molecular Adsorption, Chemical Engineering +15

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Engineering, Databases, Altmetric Attention Score +16