Donald E Ellis

Research.com Recognitions

• 1975 - Fellow of American Physical Society (APS)
• 1969 - Fellow of Alfred P. Sloan Foundation

Overview

Best Publications

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

  E.J. Baerends;D.E. Ellis;P. Ros

  4136
  Citations

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

  David Dubbeldam;Sofía Calero;Donald E. Ellis;Randall Q. Snurr

  1960
  Citations

• Discrete Variational Method for the Energy-Band Problem with General Crystal Potentials

  Donald E Ellis;Donald E Ellis;G. S. Painter

  941
  Citations

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

  A. Rosén;A. Rosén;Donald E Ellis;H. Adachi;H. Adachi;F. W. Averill;F. W. Averill

  636
  Citations

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

  G. S. Painter;D. E. Ellis

  534
  Citations

• Efficient and accurate expansion methods for molecules in local density models

  B. Delley;Donald E Ellis

  520
  Citations

• An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl4

  F. W. Averill;Donald E Ellis

  518
  Citations

• Binding energy and electronic structure of small copper particles

  B. Delley;D. E. Ellis;A. J. Freeman;E. J. Baerends

  481
  Citations

• The structure and chemistry of the TiO(2)-rich surface of SrTiO(3) (001).

  Natasha Erdman;Kenneth R. Poeppelmeier;Mark Asta;Oliver Warschkow

  451
  Citations

• Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks

  David Dubbeldam;Krista S. Walton;Donald E. Ellis;Randall Q. Snurr

  404
  Citations

• Relativistic molecular calculations in the Dirac–Slater model

  A. Rosen;A. Rosen;Donald E Ellis

  369
  Citations

• Ab Initio Calculation of the Electronic Structure and Optical Properties of Diamond Using the Discrete Variational Method

  G. S. Painter;D. E. Ellis;A. R. Lubinsky

  258
  Citations

• The structure of strontium-doped hydroxyapatite: an experimental and theoretical study.

  Unknown

  243
  Citations

• Defect structure studies of bulk and nano-indium-tin oxide

  G. B. González;Thomas O Mason;J. P. Quintana;O. Warschkow

  217
  Citations

• Surface structures of SrTiO3 (001): a TiO2-rich reconstruction with a c(4 x 2) unit cell.

  Natasha Erdman;Oliver Warschkow;Mark Asta;Kenneth R. Poeppelmeier

  188
  Citations

• Molecular cluster studies of binary alloys: LiAl

  D. E. Ellis;G. A. Benesh;E. Byrom

  188
  Citations

• Molecular cluster theory for chemisorption of first row atoms on nickel /100/ surfaces

  D.E. Ellis;D.E. Ellis;Hirohiko Adachi;F.W. Averill

  184
  Citations

• NATURE OF THE FRONTIER ORBITALS IN PHOSPHINE, TRIMETHYLPHOSPHINE, AND TRIFLUOROPHOSPHINE

  S.-X. Xiao;W. C. Trogler;D. E. Ellis;Z. Berkovitch-Yellin

  181
  Citations

• Band structure, intercalation, and interlayer interactions of transition-metal dichalcogenides: Ti S 2 and LiTi S 2

  Cyrus Umrigar;Donald E Ellis;Ding Sheng Wang;H. Krakauer

  179
  Citations

• π-π Interactions and bandwidths in "molecular metals". A chemical, structural, photoelectron spectroscopic, and Hartree-Fock-Slater study of monomeric and cofacially joined dimeric silicon phthalocyanines

  E. Ciliberto;K. A. Doris;W. J. Pietro;G. M. Reisner

  162
  Citations

• Metal-metal bonding in Cr-Cr and Mo-Mo dimers: Another success of local spin-density theory

  B. Delley;A. J. Freeman;Donald E Ellis

  161
  Citations