Doubly charged cation representation by pseudopotentials and its performance in predicting water–cation interactions

Roothaan-Hartree-Fock atomic wavefunctions

1974 • 5,462 citations

A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

1975 • 885 citations

Water Molecule Interactions

1970 • 620 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 334 citations

Testing the arbitrariness and limits of a pseudopotential technique through calculations on the series of diatoms HF, AlH, HCl, AlF, AlCl, F2, Cl2

1980 • 134 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 78 citations

Hydration number of lithium(1+) ion

1974 • 55 citations

Atomic coreless Hartree–Fock pseudopotentials for atoms K through Zn

1978 • 52 citations

Effect of ionic charge on energy contributions to the interaction of an ion with a polar molecule: ab initio calculations for M⋯H2O (M = Mg, Mg+, Mg2+, Ca, Ca+, Ca2+)

1981 • 16 citations

Pseudopotential calculations on hydrogen bonded systems : H₂O, CH₃OH and HCOOH dimers

1979 • 6 citations

Pseudopotential calculations on ion-molecule complexes

1976 • 5 citations