The synchronous-transit method for determining reaction pathways and locating molecular transition states

Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method

James McIver, Andrew Komornicki · Journal of the American Chemical Society · 1972 · 812 citations

Natural Sciences, Chemistry, Computational Chemistry +8

Efficient determination and characterization of transition states using ab-initio methods

Andrew Komornicki, Kazuhiro Ishida, Keiji Morokuma et al. · Chemical Physics Letters · 1977 · 254 citations

Natural Sciences, Chemistry, Physics +15

Self-consistent-field wavefunctions for complex molecules. The approximation of partial retention of diatomic differential overlap

Thomas A. Halgren, William N. Lipscomb · The Journal of Chemical Physics · 1973 · 208 citations

Natural Sciences, Chemistry, Physics +14

Molecular orbital theory of the electronic structure of organic compounds. XXVI. Geometries, energies and polarities of C4 hydrocarbons

Warren J. Hehre, John A. Pople · Journal of the American Chemical Society · 1975 · 188 citations

Natural Sciences, Chemistry, Physics +14

Molecular orbital theory of the electronic structure of organic compounds. XIX. Geometries and energies of C3H5 cations. Energy relations among allyl, vinyl, and cyclopropyl cations

Leo Radom, P. C. Hariharan, John A. Pople et al. · Journal of the American Chemical Society · 1973 · 164 citations

Natural Sciences, Chemistry, Physics +13