Advanced initial-guess algorithm for self-consistent-field calculations on organometallic systems

Density-functional thermochemistry. III. The role of exact exchange

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Natural Sciences, Chemistry, Physics +13

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.5K citations

Natural Sciences, Chemistry, Physics +15

Advanced inorganic chemistry

Choice Reviews Online · 1999 · 14.3K citations

Natural Sciences, Chemistry, Chemistry Education +7

Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields

Michael D. Beachy, David Chasman, Robert B. Murphy et al. · Journal of the American Chemical Society · 1997 · 338 citations

Natural Sciences, Biophysics, Chemistry +16

Theoretical studies of the first- and second-row transition-metal mono- and dicarbonyl positive ions

Leslie A. Barnes, Marzio Rosi, Charles W. Bauschlicher · The Journal of Chemical Physics · 1990 · 190 citations

Natural Sciences, Chemistry, Physics +17