DFT insight on oxygen adsorbed platinum trimer cluster (Pt 3 ) for CO oxidation

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 23.1K citations

Natural Sciences, Chemistry, Physics +16

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

Natural Sciences, Chemistry, Physics +16

Ab initio molecular orbital theory

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

Natural Sciences, Chemistry, Computational Chemistry +5

Single-atom catalysis of CO oxidation using Pt1/FeOx

Botao Qiao, Aiqin Wang, Xiaofeng Yang et al. · Nature Chemistry · 2011 · 7.3K citations

Natural Sciences, Chemical Engineering, Chemistry +14

Ab initio molecular orbital theory

Journal of Molecular Structure THEOCHEM · 1987 · 4.5K citations

Natural Sciences, Chemistry, Computational Chemistry +5