On the umbrella model for supported vanadium oxide catalysts

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 23.1K citations

Natural Sciences, Chemistry, Physics +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 · 6.7K citations

Natural Sciences, Chemistry, Physics +14

The surface chemistry of amorphous silica. Zhuravlev model

L. T. Zhuravlev · Colloids and Surfaces A Physicochemical and Engineering Aspects · 2000 · 2.3K citations

Natural Sciences, Chemistry, Materials Science +13

Vibrational frequency prediction using density functional theory

Ming Wah Wong · Chemical Physics Letters · 1996 · 1.2K citations

Natural Sciences, Chemistry, Physics +14

On the parameterization of the local correlation functional. What is Becke-3-LYP?

Roland H. Hertwig, Wolfram Koch · Chemical Physics Letters · 1997 · 1K citations

Natural Sciences, Chemistry, Computational Chemistry +4