D. E. Ellis

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

Evert Jan Baerends, D. E. Ellis, P. Ros · Chemical Physics · 1973 · 3.2K citations

Computational Procedure, Physics, Natural Sciences +3

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

David Dubbeldam, Sofı́a Calero, D. E. Ellis et al. · Molecular Simulation · 2015 · 1.9K citations · Full text

Engineering, Nanoporous Material, Material Simulation +22

Calculations of molecular ionization energies using a self-consistent-charge Hartree–Fock–Slater method

Arne Rosén, D. E. Ellis, H. Adachi et al. · The Journal of Chemical Physics · 1976 · 517 citations

Electron Density, Molecular Ionization Energies, Engineering +15

Electronic Band Structure and Optical Properties of Graphite from a Variational Approach

G. S. Painter, D. E. Ellis · Physical review. B, Solid state · 1970 · 516 citations

Optical Materials, Engineering, Electronic Structure +18

Efficient and accurate expansion methods for molecules in local density models

B. Delley, D. E. Ellis · The Journal of Chemical Physics · 1982 · 431 citations · Full text

Engineering, Computational Chemistry, Scm Approach +19