FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene

Spectrometric identification of organic compounds

Robert M. Silverstein, G. Clayton Bassler · Journal of Chemical Education · 1962 · 14.3K citations

Natural Sciences, Biochemistry, Chemistry +12

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 · 6.7K citations

Natural Sciences, Chemistry, Physics +14

Role of Frontier Orbitals in Chemical Reactions

Kenichi Fukui · Science · 1982 · 2.7K citations

Natural Sciences, Chemistry, Physical Chemistry +13

Advanced organic chemistry

David Runciman Boyd · Endeavour · 1993 · 1.9K citations

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

Guntram Rauhut, Péter Pulay · The Journal of Physical Chemistry · 1995 · 1.9K citations

Natural Sciences, Chemistry, Physics +10