Chemisorption of CO on defect sites of MgO

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

Natural Sciences, Chemistry, Physics +10

A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al4CO and Al4NH3

Paul S. Bagus, Klaus Hermann, Charles W. Bauschlicher · The Journal of Chemical Physics · 1984 · 552 citations

Natural Sciences, Chemistry, Materials Science +17

The electrostatic potential in the surface region of an ionic crystal

D.E. Parry · Surface Science · 1975 · 414 citations

Natural Sciences, Chemistry, Physics +16

Infrared spectroscopy of adsorbed species on the surface of transition metal oxides

A. Zecchina · Spectrochimica Acta Part A Molecular Spectroscopy · 1991 · 398 citations

Natural Sciences, Chemistry, Materials Science +16

On the nature of the bonding of lone pair ligands to a transition metal

Paul S. Bagus, Klaus Hermann, Charles W. Bauschlicher · The Journal of Chemical Physics · 1984 · 355 citations

Natural Sciences, Chemistry, Physical Chemistry +16