FT-IR, FT-Raman spectra and scaled quantum mechanical study of 4-amino-1-benzylpiperidine

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

Optimization of equilibrium geometries and transition structures

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

Natural Sciences, Chemistry, Computational Chemistry +14

Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

Péter Pulay, Géza Fogarasi, Gábor Pongor et al. · Journal of the American Chemical Society · 1983 · 1.6K citations

Natural Sciences, Chemistry, Physics +17

A guide to the complete interpretation of infrared spectra of organic structures

Choice Reviews Online · 1995 · 1.3K citations

Natural Sciences, Chemistry, Organic Chemistry +15