Use and abuse of the distinguished-coordinate method for transition-state structure searching

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

Warren J. Hehre, R. F. Stewart, John A. Pople · The Journal of Chemical Physics · 1969 · 4.2K citations

Engineering, Self-consistent Molecular-orbital Methods, Computational Chemistry +18

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

Thomas A. Halgren, William N. Lipscomb · Chemical Physics Letters · 1977 · 2K citations

Biochemistry, Synchronous-transit Method, Natural Sciences +10

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 · 811 citations

Transition States, Engineering, Heterocyclic +15

On finding transition states

C. Cerjan, William H. Miller · The Journal of Chemical Physics · 1981 · 722 citations · Full text

Engineering, Computational Chemistry, Chemistry +19

Symmetries of activated complexes

J.N. Murrell, Keith J. Laidler · Transactions of the Faraday Society · 1968 · 446 citations

Chemical Thermodynamics, Engineering, Physics +15