David P. Swerhone

An implementation of the coupled perturbed Kohn-Sham equations: perturbation due to nuclear displacements

Attila Bérces, Ross M. Dickson, Liangyou Fan et al. · Computer Physics Communications · 1997 · 190 citations

Numerical Analysis, Numerical Method For Partial Differential Equation, Perturbation Method +6

Analytic second derivatives of molecular energies: a density functional implementation

Heiko Jacobsen, Attila Bérces, David P. Swerhone et al. · Computer Physics Communications · 1997 · 185 citations

Engineering, Physics, Natural Sciences +7

A density functional study on olefin insertion and hydrogen transfer in the reaction between Cl2Ti⁺–ethyl and ethylene. Possible implications for the stereochemistry and chain termination in olefin polymerization

Liangyou Fan, Daryll G. Harrison, Liqun Deng et al. · Canadian Journal of Chemistry · 1995 · 32 citations

Materials Science, Density Functional Study, Olefin Polymerization +15