A topological analysis of bond activations in alcohols and fluoroalkanes by protonation in the gas phase

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy et al. · Journal of the American Chemical Society · 1985 · 13.1K citations

Natural Sciences, Chemistry, Physics +10

The characterization of atomic interactions

R. F. W. Bader, Hanno Essén · The Journal of Chemical Physics · 1984 · 1.6K citations

Natural Sciences, Chemistry, Physics +15

Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements

William J. Pietro, Michelle Francl, Warren J. Hehre et al. · Journal of the American Chemical Society · 1982 · 1.2K citations

Natural Sciences, Chemistry, Computational Chemistry +7

The effect of d-functions on molecular orbital energies for hydrocarbons

P. C. Hariharan, John A. Pople · Chemical Physics Letters · 1972 · 1.1K citations

Natural Sciences, Chemistry, Physics +12

Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity

R. F. W. Bader, Preston J. MacDougall, C. D. H. LAU · Journal of the American Chemical Society · 1984 · 583 citations

Natural Sciences, Chemistry, Inorganic Chemistry +11