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  1. No Access

    Chapter and Conference Paper

    Theoretical modeling of bifunctional multilayer systems

    Crystalline multilayer systems with structure ABABA... offer the possibility of combining functional properties of two distinctly different materials, and of exploiting the interfaces to couple functionality o...

    D. E. Ellis, N. M. Tubman, D. M. Wells in HFI/NQI 2007 (2008)

  2. No Access

    Article

    Theoretical modeling of bifunctional multilayer systems

    Crystalline multilayer systems with structure ABABA... offer the possibility of combining functional properties of two distinctly different materials, and of exploiting the interfaces to couple functionality o...

    D. E. Ellis, N. M. Tubman, D. M. Wells in Hyperfine Interactions (2007)

  3. No Access

    Article

    Self-interaction correction and isotropic hyperfine parameter of light atoms

    Numerical self-consistent field (SCF) calculations in density functional theory (DFT) and the local spin-density approximation (LSDA) were performed for the light atoms H, Li, B, C, N, O and F, in order to inv...

    Diana Guenzburger, D.E. Ellis, Joice Terra in Theoretical Chemistry Accounts (2005)

  4. No Access

    Article

    First-principles study of initial stage of Ni thin-film growth on a TiO2 (110) surface

    The bonding structure and binding character for the initial stage of thin-film growth of Ni on a rutile (110) surface were studied using first-principles density functional theory. Our results show that, in th...

    P. L. Cao, D. E. Ellis, V. P. Dravid in Journal of Materials Research (1999)

  5. No Access

    Article

    Simulations of Defect and Diffusion Properties in The Interstitial CU-C Solid Solutions

    HRSEM analyses of copper/graphite interfaces are presented, showing a narrow solid solution zone. Atomistic simulations in the framework of the Generalized Simulated Annealing approach lead to very reasonable ...

    D. E. Ellis, K. C. Mundim, D. Fuks, S. Dorfman, A. Berner in MRS Online Proceedings Library (1998)

  6. No Access

    Article

    Electronic Structure of Mn Acceptor Impurity Incorporated SrTiO3 Using Embedded Cluster Method

    We have performed atomic-level first principle electronic structure calculations on doped grain boundaries (GB) in SrTiO3. This was motivated by the electron holography experiments, which were able to quantify th...

    Hyunju Chang, J. D. Lee, R. P. Rodrigues… in Journal of Materials Synthesis and Process… (1998)

  7. No Access

    Article

    First‐principles calculations of Mössbauer hyperfine parameters for solids and large molecules

    Electronic structure calculations based on density functional theory were performed for solids and large molecules. The solids were represented by clusters of 60–100 atoms embedded in the potential of the exte...

    Diana Guenzburger, D.E. Ellis, Z. Zeng in Hyperfine Interactions (1998)

  8. No Access

    Article

    Effects of Alloying Elements on Iron Grain Boundary Cohesion

    X. Chen, D. E. Ellis, G. B. Olson in MRS Online Proceedings Library (1997)

  9. No Access

    Article

    Effects of Impurities And Alloying Elements on Iron Grain Boundary Cohesion

    D. E. Ellis, X. Chen, G. B. Olson in MRS Online Proceedings Library (1997)

  10. No Access

    Article

    Scale-up issues for in situ anaerobic tetrachloroethene bioremediation

    For the full scale implementation of in situ anaerobic bioremediation of tetrachloroethene (PCE) in groundwater, the following issues must be addressed: which organic substrates at which concentration would be ...

    M D Lee, G E Quinton, R E Beeman, A A Biehle… in Journal of Industrial Microbiology and Bio… (1997)

  11. No Access

    Article

    Electronic bonding characteristics of hydrogen in bcc iron: Part I. Interstitials

    Electronic structure calculations were carried out for bcc iron (Fe) clusters with or without hydrogen (H), and also involving a vacancy, using the self-consistent Discrete Variational method (DV-Xα) within the l...

    Yoshio Itsumi, D. E. Ellis in Journal of Materials Research (1996)

  12. No Access

    Article

    Electronic bonding characteristics of hydrogen in bcc iron: Part II. Grain boundaries

    Electronic structure calculations were carried out for bcc iron grain boundaries (GB) with or without hydrogen, using the self-consistent Discrete Variational embedded cluster method within the first-principle...

    Yoshio Itsumi, D. E. Ellis in Journal of Materials Research (1996)

  13. No Access

    Article

    X-ray absorption near edge structures in cobalt oxides

    Theoretical studies have been made of K-edge x-ray absorption near edge structure (XANES) of Co in CoO, Co(OH)2, CoTiO3, Co3O4, and CoAl2O4. Correlations of experimental near edge features with site symmetry, loc...

    T. Jiang, D. E. Ellis in Journal of Materials Research (1996)

  14. No Access

    Book

    Density Functional Theory of Molecules, Clusters, and Solids

    D. E. Ellis in Understanding Chemical Reactivity (1996)

  15. No Access

    Chapter

    Embedded Clusters: A Viable Approach for Surfaces and Impurities

    Formulation of physical problems in terms of localized orbitals has been utilized since the earliest days of quantum mechanics. Introduction and refinement of the Crystal Field (CF) model by VanVleck and others 1

    D. E. Ellis, J. Guo in Density Functional Theory of Molecules, Clusters, and Solids (1996)

  16. No Access

    Article

    Ligand Substitution Effect on Optical Properties in Conducting Tetraazaporphyrines

    Self-consistent Density Functional calculations have been performed on a variety of planar conjugated Ni-centered macrocycles with a basic tetraazaporphyrinic core and dithiolene groups (PZ) or fused-benzo gro...

    Liqun Guo, D. E. Ellis, O. V. Gubanova, B. M. Hoffman in MRS Online Proceedings Library (1995)

  17. No Access

    Article

    Cluster Models for Point Defect Structure in La2CuO4+δ

    We report theoretical studies on oxygen excess defect structure of lanthanum cuprate, La2CuO4+δ, using the Local Density formalism. The self-consistent Discrete Variational method has been used to find energy lev...

    Yue Wu, D. E. Ellis, T. O. Mason in MRS Online Proceedings Library (1994)

  18. No Access

    Chapter

    Theory of Electronic Properties of Metal Clusters and Particles

    In this chapter, the word ‘particle’ is used in a general sense, referring to naked clusters, to ligated molecular units, and to structural fragments of an extended system such as a supported catalyst. One the...

    D. E. Ellis in Physics and Chemistry of Metal Cluster Compounds (1994)

  19. No Access

    Chapter

    Interaction of Transition Metal Clusters with Atoms, Molecules and Surfaces

    First principles methods are used to gain insight into the interactions of transition metal clusters with atoms, molecules, and surfaces. Local density theory can be used to study complex systems with modest c...

    D. E. Ellis, J. Guo, J. J. Low in Quantum Chemistry Approaches to Chemisorpt… (1992)

  20. No Access

    Article

    Theoretical investigation of the electric field gradient of Fe impurity in Be

    Diana Guenzburger, D. E. Ellis in Hyperfine Interactions (1990)

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