Charge balance in some BixSey phases through atomic structure determination and band structure calculations.

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides

R. D. Shannon · Acta Crystallographica Section A · 1976 · 63.5K citations

Engineering, Computational Chemistry, Chemistry +16

An Extended Hückel Theory. I. Hydrocarbons

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

Hydrogen Orbitals, Physics, Natural Sciences +11

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

The band structure of the tetracyanoplatinate chain

Myung‐Hwan Whangbo, Roald Hoffmann · Journal of the American Chemical Society · 1978 · 880 citations

Crystal Structure, Engineering, Media Standards +17

Importance of short interlayer Te···Te contacts for the structural distortions and physical properties of CdI2-type layered transition-metal ditellurides

Enric Cañadell, Stéphane Jobic, R. Brec et al. · Journal of Solid State Chemistry · 1992 · 112 citations

Materials Science, Structural Distortions, Transition Metal Chalcogenides +9