A molecular orbital study of bond length and angle variations in framework structures

New Developments in Molecular Orbital Theory

Clemens Roothaan · Reviews of Modern Physics · 1951 · 5.5K citations

Physics, Natural Sciences, Chemical Bond +4

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

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.8K citations

Mathematical Programming, Numerical Analysis, Engineering +12

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies

Robert S. Mulliken · The Journal of Chemical Physics · 1955 · 2K citations

Engineering, Physics, Electronic Population Analysis +15

THE PRINCIPLES DETERMINING THE STRUCTURE OF COMPLEX IONIC CRYSTALS

Linus Pauling · Journal of the American Chemical Society · 1929 · 1.9K citations

Crystal Structure, Engineering, Altmetric Attention Score +16