Ab initio study of spin-forbidden unimolecular decomposition of carbon dioxide

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

Electron Density, Chemical Thermodynamics, Engineering +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations

Electron Density, Gradient Expansions, Engineering +14

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Engineering, Databases, Altmetric Attention Score +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

An improved algorithm for reaction path following

Carlos A. Gonzalez, H. Bernhard Schlegel · The Journal of Chemical Physics · 1989 · 6.1K citations

Engineering, Computational Chemistry, Chemistry +19