How do phosphoramides compete with phosphine oxides in lanthanide complexation? Structural, electronic and energy aspects at ab initio and DFT levels

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

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

Natural Sciences, Chemistry, Physics +17

A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation

Kazuo Kitaura, Keiji Morokuma · International Journal of Quantum Chemistry · 1976 · 2.1K citations

Natural Sciences, Chemistry, Physics +12

A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

Andreas W. Ehlers, Marlis Böhme, Stefan Dapprich et al. · Chemical Physics Letters · 1993 · 2.1K citations

Natural Sciences, Materials Science, Physics +12

Energy-adjusted pseudopotentials for the rare earth elements

Michael Dolg, Hermann Stoll, A. Savin · Theoretical Chemistry Accounts · 1989 · 1.3K citations

Natural Sciences, Chemistry, Materials Science +8