Computational modeling of the elemental catalysis in the Stone–Wales fullerene rearrangements

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

Engineering, Altmetric Attention Score, Molecular Biology +18

Ab initio molecular orbital theory

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

Engineering, Databases, Altmetric Attention Score +16

Optimization of parameters for semiempirical methods I. Method

James J. P. Stewart · Journal of Computational Chemistry · 1989 · 7.6K citations

Numerical Analysis, Adjustable Parameters, Engineering +10

Ab initio molecular orbital theory

Wong Ot · Journal of Molecular Structure THEOCHEM · 1987 · 4.5K citations

Engineering, Physics, Natural Sciences +4

The Conservation of Orbital Symmetry

R. B. Woodward, Roald Hoffmann · Angewandte Chemie International Edition in English · 1969 · 4K citations

Orbital Symmetry, Symmetry Principles, Physics +3