Electronic structure and reactivity of 1,1′-diphosphaferrocene. Photoelectron, EHT and MS Xα studies

An Extended Hückel Theory. I. Hydrocarbons

Roald Hoffmann · The Journal of Chemical Physics · 1963 · 4.6K citations

Hydrogen Orbitals, Physics, Natural Sciences +11

Chemical reactivity and the concept of charge- and frontier-controlled reactions

Gilles Klopman · Journal of the American Chemical Society · 1968 · 1.5K citations

Frontier-controlled Reactionsgilles Klopmancite, Engineering, Chemical Analysis +16

Optimization of the Statistical Exchange Parameter<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>for the Free Atoms H through Nb

Karlheinz Schwarz · Physical review. B, Solid state · 1972 · 1.2K citations

Engineering, Nuclear Physics, Computational Chemistry +18

Counterintuitive orbital mixing in semiempirical and ab initio molecular orbital calculations

J. H. Ammeter, Hans Beat Buergi, Jack C. Thibeault et al. · Journal of the American Chemical Society · 1978 · 1.1K citations

Molecular Sciences, Engineering, Physics +12

Approximate Radial Functions for First-Row Transition-Metal Atoms and Ions. I. Inner-Shell, 3<i>d</i> and 4<i>s</i> Atomic Orbitals

James W. Richardson, W. C. Nieuwpoort, R. R. Powell et al. · The Journal of Chemical Physics · 1962 · 493 citations

First-row Transition-metal Atoms, Engineering, Computational Chemistry +16