Density functional theory study of vibrational spectra of acridine and phenazine

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text

Quantum Dynamic, Dynamic Equilibrium, Engineering +16

Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.6K citations

Spectral Theory, Engineering, Scaling Factors +16

The crystal and molecular structures of heterocyclic compounds. I. The analysis of the crystal structure of α-phenazine

F. H. Herbstein, G. Schmidt · Acta Crystallographica · 1955 · 75 citations

Materials Science, Inorganic Chemistry, Cu Ks +15

Density functional calculation of phenoxyl radical and phenolate anion: an examination of the performance of DFT methods

Obinna Nwobi, James Higgins, Xuefeng Zhou et al. · Chemical Physics Letters · 1997 · 67 citations

Dft Methods, Engineering, Natural Sciences +9

Vibrational spectra and assignments for phenazine

Thomas J. Durnick, Samuel C. Wait · Journal of Molecular Spectroscopy · 1972 · 65 citations

Molecular Spectroscopy, Vibrational Spectra, Natural Sciences +5