Concepedia

Quantum mechanical study of the structure and spectroscopic, first order hyperpolarizability, Fukui function, NBO, normal coordinate analysis of Phenyl-N-(4-Methyl Phenyl) Nitrone

N. R. Sheela, S. Sampathkrishnan, Mohit Kumar, S. Muthu

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 17 citations · 53 references

DOI

Concepts

References

53

Density-Functional Theory for Time-Dependent Systems

Erich Runge, E. K. U. Gross · Physical Review Letters · 1984 · 8.8K citations

, , +14

Absolute hardness: companion parameter to absolute electronegativity

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

, , +6

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.3K citations

, , +3

Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

Rüdiger Bauernschmitt, Reinhart Ahlrichs · Chemical Physics Letters · 1996 · 5.7K citations

, , +15

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

R. Stratmann, Gustavo E. Scuseria, Michael J. Frisch · The Journal of Chemical Physics · 1998 · 5.1K citations

, , +17