1. "Covalency and Magnetic Properties of 3d Ions", D.E. Ellis, A.J. Freeman, and R.E. Watson, Proc. of the Intl. Conf. on Magnetism, Nottingham, England, 1964 (The Institute of Physics and the Physical Society, Berkshire, 1965) p. 335.
2. "Crystal Field Potentials and the Optical Splitting of Transition Metal Ions", P. Ros, D.E. Ellis, and A.J. Freeman, in Optical Properties of Ions in Crystals, ed. H.M. Crosswhite and H.W. Moos (Interscience Publishers, New York, 1967), pp. 231-238.
3. "Open Shell Hartree-Fock Molecular Orbital Theory of Transition Metal Complexes: KNiF3", D.E. Ellis, A.J. Freeman, and P. Ros, J. Appl. Phys. 38, 1051 (1967).
4. "Model Calculations for the Study of Direct and Superexchange Interactions", D.E. Ellis and A.J. Freeman, J. Appl. Phys. 39, 424 (1968).
5. "Application of Diophantine Integration to Hartree-Fock and Configuration Interaction Calculations", D.E. Ellis, Intl. J. Quant. Chem. 2S, 35 (1968).
6. "Theory of Transition Metal Complexes: Unrestricted Hartree-Fock Molecular Orbital Method and its Application to KNiF3", D.E. Ellis, A.J. Freeman, and P. Ros, Phys. Rev. 176, 688 (1968).
7. "A Direct Numerical Method for the Energy Band Problem: Preliminary Results for Li", G.S. Painter and D.E. Ellis, Intl. J. Quant. Chem. IIIS, 801 (1970).
8. "Covalency, Spin Densities and Neutron Magnetic Scattering", D.E. Ellis and A.J. Freeman, J. Appl. Phys. 41, 937 (1970).
9. "Covalent Bonding and the Neutron Magnetic Form Factor of the Mn2+ Ion", A.J. Freeman and D.E. Ellis< Phys. Rev. Lett. 24, 516 (1970).
10. "Electronic Band Structure and Optical Properties of Graphite from a Variational Approach", G.S. Painter and D.E. Ellis, Phys. Rev. B 1, 4747 (1970).
11. "Discrete Variational Method for the Energy Band Problem with General Crystal Potentials", D.E. Ellis and G.S. Painter, Phys. Rev. B 2, 2887 (1970).
12. "Discrete Variational Method for the Energy Band Problem", D.E. Ellis and G.S. Painter, in Computational Methods in Band Theory, (Plenum Press, 1971) p. 271.
13. "Discrete Variational Method for the Energy Band Problem with LCAO Basis and Non-Spherical Local Potential", G.S. Painter and D.E. Ellis, Ibid, p. 276.
14. "Heisenberg Exchange Model and Multiplet Structure: Ring of Hydrogen Atoms", F.L.M.A.H. De Laat and D.E. Ellis, Intl. J. Magnetism 1, 159 (1971).
15. "Electronic Structure and Optical Properties of Diamond", G.S. Painter, D.E. Ellis, and A.R. Lubinsky, Phys. Rev. B 4, 3610 (1971).
16. "Electronic Structure of TiCl4", D.E. Ellis and T. Parameswaran, Intl. J. Quant. Chem. 5, 443 (1971).
17. "First Principles Calculation of the Optical Absorption in Diamond", A.R. Lubinsky, D.E. Ellis, and G.S. Painter, Phys. Rev. B 6, 3950 (1972).
18. "A Theoretical Study of the Interaction of Ethylene with Transition Metal Complexes", E.J. Baerends, D.E. Ellis, and P. Ros, Theor. Chim. Acta (Berl.) 27, 339 (1972).
19. "Covalency versus Overlap Distortion in the Mossbauer Isomer Shift", P.F. Walch and D.E. Ellis, Phys. Rev. B 7, 903 (1973).
20. "Photoelectron and Optical Spectra of TiCl4", T. Parameswaran and D.E. Ellis, J. Chem. Phys. 58, 2088 (1973).
21. "Covalency, Spin Densities, and Core Electron Binding Energy Splittings in Rare Earth Ion Complexes", E. Byrom, D.E. Ellis and A.J. Freeman, A.I.P. Conf. Proc. 10, 1294 (1973).
22. "Electron States and Bonding in Titanium Sulfide", D.E. Ellis and A. Seth, Intl. J. Quant. Chem. S7, 223 (1973).
23. "One-electron Interpretation of Optical Absorption and X-ray Data in MgO", P.F. Walch and D.E. Ellis, Phys. Rev. B 8, 5920 (1973).
24. "Self-consistent Molecular Hartree-Fock-Slater Calculations", E.J. Baerends, D.E. Ellis, and P. Ros, Chem. Phys. 2, 41 (1973).
25. "An Efficient Numerical Multicenter Basis Set for Molecular Orbital Calculations: Application to FeCl4", F.W. Averill and D.E. Ellis, J. Chem. Phys. 59, 6412 (1973).
26. "Electronic Structure of FeCl4 Anions in the Hartree-Fock-Slater Model", D.E. Ellis and F.W. Averill, J. Chem. Phys. 60, 2856 (1974).
27. "The Electronic Structure of FeO42+, RuO4, RuO4-, RuO42- , and OsO4 by the HFS-DVM Method", A. Rauk, T. Ziegler, and D.E. Ellis, Theor. Chim. Acta (Berl.) 34, 49 (1974).
28. "First Principles Calculation of Optical Properties of Silicon Carbide", A.R. Lubinsky, D.E. Ellis, and G.S. Painter, Phys. Rev. B 11, 1537 (1975).
29. "Compton Profile and Momentum Density of TiCl4", A. Seth and D.E. Ellis, Phys. Rev. A 13, 1083 (1976).
30. "Molecular Cluster Study of the Approach of CO to a Ni(100) Surface", J.T. Waber, H. Adachi, F.W. Averill, and D.E. Ellis, Japan J. Appl. Phys. Supp. 2, Pt. 2, 695 (1974).
31. "Relativistic Molecular Wavefunctions: XeF2", A. Rosen and D.E. Ellis, Chem. Phys. Lett. 27, 595 (1974).
32. "Theoretical Determination of Charge and Spin Densities", A.J. Freeman and D.E. Ellis, J. de Physique 35, C6-3 (1974).
33. "X-ray Absorption and Emission Spectra of Diamond", A.R. Lubinsky, D.E. Ellis, and G.S. Painter, Phys. Rev. B 11, 3131 (1975).
34. "Relativistic Molecular Calculations in the Dirac-Slater Model", A. Rosen and D.E. Ellis, J. Chem. Phys. 62, 3039 (1975).
35. "Large Electron-phonon Interaction But Low Temperature Superconductivity in LaB6", A.J. Arko, G. Crabtree, J.B. Ketterson, F.M.Mueller, P.F. Walch, L.R. Windmiller, Z. Fisk, R.F. Hoyt, A.C. Mota, R. Viswanathan, D.E. Ellis, A.J. Freeman, and J. Rath, Intl. J. Quant. Chem. S9, 569 (1975).
36. "Applications of the Dirac-Slater Model to Molecules", D.E. Ellis, A. Rosen, and P.F. Walch, Intl. J. Quant. Chem. S9, 351 (1975).
37. "Covalency Effects on Tetrahedral and Octahedral Fe3+ Sites in YIG: Charge and Spin Densities and Neutron Form Factors", E. Byrom, A.J. Freeman, and D.E. Ellis, A.I.P. Conf. Proc. 24, 209 (1975).
38. "Molecular Cluster Theory for Chemisorption of First Row Atoms on Ni(100) Surfaces", D.E. Ellis, H. Adachi, and F.W. Averill, Surf. Sci. 58, 497 (1976).
39. "Calculations of Molecular Ionization Energies, Using a Self-consistent-charge Hartree-Fock-Slater Method", A. Rosen, D.E. Ellis, H. Adachi, and F.W. Averill, J. Chem. Phys. 65, 3629 (1976).
40. "Effects of Secondary Ligands on the electronic Structure of Uranyls", P.F. Walch and D.E. Ellis, J. Chem. Phys. 65, 2387 (1976).
41. "Relativistic Energy Levels and Bonding in Actinide Hexaflourides", D.D. Koelling, D.E. Ellis, and R.J. Bartlett, J. Chem. Phys. 65, 3331 (1976).
42. "Electronic Structure and Properties of EuO and EuS in the Molecular Cluster Approximation", E. Byrom, D.E. Ellis, and A.J. Freeman, Phys. Rev. B 14, 3558 (1976).
43. "Cluster Model for Lattice Distortion Effects on Electronic Structure: VO and VO2", Michele Gupta and D.E. Ellis, Phys. Rev. B 13, 3405 (1976).
44. "The Problem of Non-characteristic Quasi-Molecular X-rays in Heavy Ion Collisions", T. Morovic, B. Fricke, A. Rosen, and D.E. Ellis, Intl. J. Quant. Chem. S10, 227 (1976).
45. "Calculation of Charge and Spin Densities in Solids", A.J. Freeman and D.E. Ellis, in Mossbauer Isomer Shifts, eds. G.K. Shenoy and F. Wagner (North-Holland, Amsterdam, 1976).
46. "Xa Calculations of Electronic Structure of Clusters in Metallic and Semiconducting Phases of Vanadium Oxide", V.A. Gubanov and D.E. Ellis, J. Struc. Chem. (USSR) 17, 962 (1976).
47. "Interpretation of Non-characteristic M X-rays in Heavy Colliding Systems by Self-consistent Relativistic Molecular Calculations: Au-I",B. Fricke, T. Morovic, W.D. Sepp, A. Rosen, and D.E. Ellis, Phys. Rev. Lett. 59, 375 (1976).
48. "Calculations of Electronic Structure of Octahedral Clusters in VO by the Xa-DV and Xa-SW Methods", V.A. Gubanov, D.E. Ellis and A.K. Chirkov, J. Struc. Chem. (USSR) 17, 955 (1976).
49. "Energy Bands and Bonding in La6 and YB6", P.F. Walch, D.E. Ellis, and F.M. Mueller, Phys. Rev. B15, 1859 (1977).
50. "Molecular Cluster Theory of CO Chemisorption on a (100) Transition Metal Surface", D.E. Ellis, E.J. Baerends, H. Adachi, and F.W. Averill, Surf. Sci. 64, 649 (1977).
51. "Electronic Spectra and Energy Levels of YVO4-Eu", V.A. Gubanov and D.E. Ellis, Optics and Spectros. (USSR), 42,720 (1977).
52. "Xa DVM Calculations of Octahedral Clusters in EuO", V.A. Gubanov, D.E. Ellis, and A.J. Freeman, Fiz. Tverdovo Tela (USSR), 19, 409 (1977).
53. "A Relativistic Exchange Potential", D.E. Ellis, J. Phys. B10, 1 (1977).
54. "Chemical Bonding and X-ray Emission Spectra Analysis for Niobium Carbide, Nitride, and Oxide", Michele Gupta, V.A. Gubanov, and D.E. Ellis, J. Phys. Chem. Sol. 39, 499 (1977).
55. "Momentum Densities and Compton Profiles of Diamond, Silicon, and Silicon Carbide", A. Seth and D.E. Ellis, J. Phys. C10, 181 (1977).
56. "Electronic Structure and Bonding in UO2 and ThO2", V.A. Gubanov, A. Rosen, and D.E. Ellis, Sol. St. Commun. 22, 219 (1977).
57. "Ionization Energies and Optical Spectra of 5d-Metal Hexafluorides as Calculated in the Dirac-Slater Model", D.E. Ellis and A. Rosen, Z. Physik A283, 3 (1977).
58. "Rare-Earth Orthovanadates: Covalency, Chemical Bonding,a nd Optical Spectra", V.A. Buganov, D.E. Ellis and A.A. Votieve, J. Sol. St. Chem. 21 303 (1977).
59. "Dirac-Slater Model Calculations of Ionization Energies for Cesium Halide Molecules", H. Adachi, A. Rosen and D.E. Ellis, Mol. Phys. 33, 199 (1977).
60. "Moment-Polarized Relativistic Potentials", D.E. Ellis, Intl. J. Quant. Chem. Symp. 11, 201 (1977).
61. "Ionization Energies and Optical Spectra of 4d, 5d and 6d-Metal Hexaflourides as Calculated in the Dirac-Slater Model", A. Rosen, B. Fricke and D.E. Ellis, Proc. conf. on Ultraviolet Spectroscopy, Montpelier, France, August 1977.
62. "Molecular Cluster Calculations of CO Chemisorption on a Ni(110) Surface", A. Rosen, E.J. Baerends and D.E. Ellkis, Proc. 7th Intl. Vac. Congress, 3rd Intl. Conf. on Sol. Surf., Vienna, Sept. 1977, Eds. R. Dobrozemsky, F. Rudenauer, F.P. Viehbock, and A. Breth, p. 1031.
63. Electronic Structure and Lattice Instability of Metallic VO2", M. Gupta, A.J. Freeman and D.E. Ellis, Phys. Rev. B 16, 3338 (1977).
64. "Molecular Cluster Studies of Binary Alloys: LiAl", D.E. Ellis, G.A. Benesh and E. Byrom, Phys. Rev. B 16, 3308 (1977).
65. "Interpretation of Quasimolecular L X-rays in Heavy Ion Collisions", T. Morovic, B. Fricke, W.-D. Sepp, A. Rosen and D.E. Ellis, Phys. Lett. 63A, 12 (1977).
66. "Self-consistent Embedded Cluster Model for Magnetic Impurities: beta'-NiAl", D.E. Ellis, G.A. Benesh and E. Byrom, J. Appl. Phys. 49, 1543 (1978).
67. "Quasi Molecular Effects in Elastic Scattering of Heavy Ions", T. Morovic, B. Frice, W.-D. Sepp, A. Rosen and D.E. Ellis, Proc. Intl. Conf. on X-ray and XUV Spectroscopy, Sendai, 1978, Japan. J. Appl. Phys. 17, Suppl. 17-2, p. 393.
68. "Electronic Structure of Mono- and Dioxides of Thorium and Uranium", V.A. Gubanov, A. Rosen and D.E. Ellis, J. Inorg. Nucl. Chem. 41, 975 (1979).
69. "Electronic Structure and Chemical Bonding in Actinide Oxides: Monoxides and Dioxides of Np, Pu, Am, Cm and Bk", V.A. Gubanov, A.R. Rosen and D.E. Ellis, J. Phys. Chem. Sol. 40, 17 (1979).
70. "Self-consistent Embedded Cluster Model for Magnetic Impurities: beta-NiAl", D.E. Ellis, G.A. Benesh and E. Byrom, Phys. Rev. B 20, 1198 (1979).
71. "Molecular Cluster Calculations for the Interpretation of CO Chemisorption on a Ni(100) Surface", A. Rosen, E.J. Baerends and D.E. Ellis, Surf. Sci. 82, 139 (1979).
72. "Electronic Structure of Metal-Hydrogen Systems: PdH", P. Jena, F.Y. Fradin and D.E. Ellis, Phys. Rev. B 20, 3542 (1979).
73. "Relativistic Molecular Calculations of Superheavy Molecules", A. Rosen, B. Fricke, T. Morovic and D.E. Ellis, J. de Physique 40 ,C4, 218 (1979).
74. "Molecular Cluster Theory of Chemical Bonding in Actinide Oxides", D.E. Ellis, V.A. Gubanov and A. Rosen, J. de Physique 40, C4-187(1979)
75. "Electronic Band Structure, Optical Properties, and Generalized Susceptibility of NbO2", M. Posternak, A.J. Freeman, and D.E. Ellis, Phys. Rev. B 19, 6555 (1979).
76. "Calculation of One-Electron Charge, Momentum, and Spin Densities: The Statistical Exchange Approximation", D.E. Ellis, in Electronic and Magnetic Distributions in Molecules and Crystals: Application of Diffraction Methods, P. Becker, editor (Plenum, New York, 1980), p. 107.
77. "Local Density Calculations on Silicon-containing Molecules I. Silyl Chlorides", P.R. Andersen, D.E. Ellis and M.A. Ratner, Chem. Phys. 41, 209 (1979).
78. "Spectroscopic and Theoretical Studies of Metal Cluster Complexes I. The He(I) Photoelectron Spectrum of Re3Cl9 and Calculations by the HFS Method", W.C. Trogler, D.E Ellis and J. Berkowitz, J. Amer. Chem. Soc. 101, 5896 (1979).
79. "Embedded Cluster Model of NbO2: Compton Profile and Electronic Structure", C. Umrigar and D.E. Ellis, Phys. Rev. B21, 852 (1980).
80. "Magnetic Transition State Approach to Antiferromagnetic Ordering: NiO", V.A. Gubanov and D.E. Ellis, Phys. Rev. Lett. 44, 1633 (1980).
81. "Electronic Structure and Mossbauer Hyperfine Interactions of Au(I) Compounds", D. Guenzburger and D.E. Ellis, Phys. Rev. B 22, 4203 (1980).
82. "Electronic Structure and Experimental Spectra of Some Rare-Earth Oxyfluorides", M.V. Ryzhkov, V.A. Gubanov, D.E. Ellis, A.L. Hagstrum, and E.Z. Kurmaev, Physica 1-1B, 364 (1980).
83. "Embedded Molecular Cluster Approach to the Electronic Structure of Amorphous and Liquid Metals", B. Delley, D.E. Ellis, and A.J. Freeman, J. de Physique C8, 437 (1980).
84. "Electronic Structure of Lanthanum Perovskites with 3d-Transition Elements", D.J. Lam, B.W. Veal, and D.E. Ellis, Phys. Rev. B 22, 5730 (1980).
85. "Charge and Spin Distributions of Copper and Silver Porphine", D.E. Ellis and Ziva Berkovitch-Yellin, J. Chem. Phys. 74, 2427 (1981).
86. "Hexammineruthenium (II,III) and Pentamminedinitrogenruthenium (II). A Hartree-Fock-Slater Study", M.J. Ondrechen, M.A. Ratner, and D.E. Ellis, J. Am. Chem. Soc. 103, 1656 (1981).
87. "Calculations of Band Structure of Intermetallic Compounds Using the MS-Xa Cluster Method with K-Dependent Boundary Conditions", V.I. Anisimov, V.A. Gubanov, D.E. Ellis, and E.Z. Kurmaev, J. Phys. F:Metal Physics 11, 405 (1981).
88. "Spectroscopic and Theoretical Studies of Iron Tricarbonyl-1,4-dimethyl tetraazadiene and Related Complexes. Evidence for a Huckel Aromatic Metal-Nitrogen Ring", W.C. Trogler, C.E. Johnson and D.E. Ellis, Inorg. Chem. 20, 980 (1981).
89. "Na Chemisorption on the Al(001) Surface", G.A. Benesh, H. Krakauer, D.E. Ellis, and M. Posternak, Surf. Sci. 104, 599 (1981).
90. "Charge and Spin Distribution in Transition Metal Porphines and Phthalocyanines", D.E. Ellis and Ziva Berkovitch-Yellin, Proc. Conf. on Magnetism and Magnetic Materials, Dallas, 1980, J. Appl. Phys. 52, 1633 (1981).
91. "Transition Metal Impurities in CoGa", G.A. Benesh and D.E. Ellis, Proc. Conf. on Magnetism and Magnetic Materials, Dallas, 1980, J. Appl. Phys. 52, 1633 (1981).
92. "Electronic Structure of Free Base and Transition Metal Tetrazaporphyrins", Ziva Berkovitch-Yellin and D.E. Ellis, J. Am. Chem. Soc. 103, 6066 (1981).
93. "Valence States of Titanium Atoms in Non-stoichiometric Carbides: X-ray Emission Spectra and Cluster Calculations", V.A. Gubanov, E.Z. Kurmaev and D.E. Ellis, J. Phys. C14, 5567 (1981).
94. "Intramolecular Electron Localization and Local-density Calculations on Silicon-containing Molecules: Tetramethylsilane and Hexamethyldisilane", Z. Berkovitch-Yellin, D.E. Ellis and M.A. Ratner, Chem. Phys. 62, 21 (1981).
95. "Transition Metal Impurities in CoGa", G.A. Benesh and D.E. Ellis, Phys. Rev. B 24,1603 (1981).
96. "Hartree-Fock-Slater Calculations and Optical, Resonance Raman and Photoelectron Spectroscopic Studies of Ru3(CO)12 and Os3(CO)12", B. Delley, M.C. Manning, D.E. Ellis, J. Berkowitz, and W.C. Trogler, Inorg. Chem. 21, 2247 (1982).
97. "Electronic Structure of Chemisorbed Chalcogen Atoms on Ni(hkl) Surfaces":, Pei-Lin Cao, D.E. Ellis and A.J. Freeman, Phys. Rev. B25, 2124 (1982).
98. "Efficient and Accurate Expansion Methods for Molecules in Local Density Models", B. Delley and D.E. Ellis, J. Chem. Phys. 76, 1949 (1982).
99. "First Principles Calculations on Actinide Compounds", D.E. Ellis, in Actinides in Perspective, edited by N.M. Edelstein (Pergammon, New York, 1982) p. 123.
100. "Electronic Structure of Tetrafluoro- and Tetraoxo-Actinide Complexes", D.E. Ellis, A. Rosen, and V.A. Gubanov, J. Chem. Phys. 77, 4051 (1982).
101. "Band Structure, Intercalation and Interlayer Interactions of Transition Metal Dichalcogenides: TiS2 and LiTiS2", C. Umrigar, D.E. Ellis, D.-S. Wang, H. Krakauer, and M. Posternak, Phys. Rev. B26, 4935 (1982).
102. "Hyperfine Fields and Electronic Structure of Hydrogen Impurities in Transition Metals", B. Lindgren and D.E. Ellis, Phys. Rev. B 26, 636 (1982).
103. "Theory of Localized Magnetic Moments In Metals: I. Finite Cluster Approach", B. Delley, D.E. Ellis, and A.J. Freeman, J. Magn. Magn. Matls. 30, 71 (1982).
104. "Binding Energy and Electronic Structure of Small Copper Particles", B. Delley, D.E. Ellis, A.J. Freeman, E.J. Baerends, and D. Post, Phys. Rev. B 27, 2132 (1983).
105. "The Electronic Structure of V(CO)6. Why it is Black", G.F. Holland, M.C. Manning, D.E. Ellis, and W.C. Trogler, J. Am. Chem. Soc. 105, 2308 (1983).
106. "X-Ray Absorption Near Edge Structure in Solid Kr and KrF2", F.W. Kutzler, D.E. Ellis, T.I. Morrison, G.K. Shenoy, P.J. Viccaro, P.A. Montano, E.H. Appelman, L. Stein, M.J. Pellin and D.M. Gruen, Sol. Sta. Commun..46, 803 (1983).
107. "Metal-Metal Bonding in Cr-Cr and Mo-Mo Dimers: Another Success of Local Spin Density Theory", B. Delley, A.J. Freeman, and D.E. Ellis, Phys. Rev. Lett. 50, 488 (1983).
108. "Charge Density and Bonding in 5, 10, 15, 20-Tetramethylporphyrinatonickel(II): A Combined Experimental and Theoretical Study", F.W. Kutzler, P.N. Swepston, Ziva Berkovitch-Yellin, D.E. Ellis and James A. Ibers, J. Am. Chem. Soc. 105, 2996 (1983).
109. "CO Interactions with Copper-Covered Ru(0001)", S.D. Bader, L. Richter, P.-L. Cao, D.E. Ellis, and A.J. Freeman, J. Vac. Sci. Technol. Al, 1185 (1983).
110. "Molecular Cluster Studies of LiAl with Different Vacancy Structures", B. Lindgren and D.E. Ellis, J. Phys. F 13, 1471 (1983).
111. "All-electron Local Density Theory of Local Magnetic Moments in Metals", B. Delley, T. Jarlborg, A.J. Freeman, and D.E. Ellis, J. Mag. Magn. Matls. 31-34, 549 (1983).
112. "Electric Field Gradient and Electronic Structure of Linear-Bonded Halide Compounds", D.E. Ellis, D. Guenzburger, and H.B. Jansen, Phys. Rev. B28 3697 (1983).
113. "Cohesive Energy, Spectroscopic, and Magnetic Properties of Small Clusters", D.E. Ellis and B. Delley, in Local Density Approximations in Quantum Chemistry and Solid State Physics, ed. J.P. Dahl and J. Avery (Plenum Publ. Corp., 1984) p. 559-572.
114. "Spectroscopic and Theoretical Studies of Binuclear Molybdenum(II) Carboxylates", M.C. Manning, G.F. Holland, D.E. Ellis, and W.C. Trogler, J. Phys. Chem. 87, 3083 (1983).
115. "Nature of the Frontier Orbitals in Phosphine, Trimethylphosphine and Trifluorophosphine", X.-X. Xiao, W.C. Trogler, D.E. Ellis, and Z. Berkovitch-Yellin, J. Am. Chem. Soc. 105, 7033 (1983).
116. "Self-consistent Dirac-Slater Calculations for Molecules and Embedded Clusters", D.E. Ellis and G.L. Goodman, Intl. J. Quant. Chem. 25, 185 (1984).
117. "Self-consistent Cluster Calculation of the Potential for Positive Muons in Al and Cu", B. Lindgren, B. Delley, and D.E. Ellis, Hyperfine Interactions 17, 393 (1984).
118. "Vacancies and the Energy Spectrum of Refractory Metal Compounds: TiC and TiO", V.A. Gubanov, A.L. Ivanovsky, G.P. Shveikin and D.E. Ellis, J. Phys. Chem. Solids,45, 719 (1984).
119. "Improved Potential Representations in the Discrete-Variational Local-Exchange Method: The Electronic Structure of Benzene and P-Xylene", K.A. Doris, B. Delley, M.A. Ratner, T.J. Marks, and D.E. Ellis, J. Phys. Chem.88,3157 (1984).
120. "Models for π-π Interactions in 'Molecular Metals'. Ionization Potentials, Electronic Structure, and Through-Space/Through-Bond Interactions in [2.2] p-Cyclophane. A Hartree-Fock-Slater Study", K.A.Doris, D.E. Ellis, M.A. Ratner, and T.J. Marks, J. Am. Chem. Soc. 106, 2491 (1984).
121. "Electronic Structure of Rare Earth Orthovanadates and its Relationship to Photoelectron and Optical Spectra", F.W. Kutzler, D.E. Ellis, D.J. Lam, B.W. Veal, A.P. Paulikas, A.T. Aldred, and V.A. Gubanov, Phys. Rev. B 29, 1008 (1984).
122. "Building Blocks for Molecular and Macromolecular 'Metals'. Electronic Structure of Group IVA Phthalocyanine Monomers and Cofacially-joined Dimers", W.J. Pietro, D.E. Ellis, T.J. Marks, and M.A. Ratner, Mol. Cryst. Liq. Cryst. 105, 273 (1984).
123. "K-Edge Photoabsorption Cross Section in Metal Oxides: Effect of Vacancies in TiOx and VOx", F.W. Kutzler and D.E. Ellis, Phys. Rev. B29, 6890 (1984).
124. "Self-Consistent Calculation of Electron Density and Muon Hyperfine Field in Transition Metals and Their Compounds", D.E. Ellis and B. Lindgren, Hyperfine Interact. 17-19, 279 (1984).
125. "Molecular Clusters", D.E. Ellis, Chapter in Handbook on the Physics and Chemistry of the Actinides, eds. A.J. Freeman and G.H. Lander (North-Holland, Amsterdam, 1985) p. 1.
126. "Small Cluster Analogs of CO Adsorption on Cu/Ru(0001): Total Energy and Carbon-Metal Stretch Frequency Calculations", P.-L. Cao, D.E. Ellis, A.J. Freeman, Q.-Q. Zheng, and S.D. Bader, Phys. Rev. B 30, 4146 (1984).
127. "Pi-Pi 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, D.E. Ellis, I. Fragala, F.H. Herbstein, M.A. Ratner, and T.J. Marks, J. Am. Chem. Soc.106, 2691 (1984).
128. "The Electronic Structure of the Creutz-Taube Ion: A Hartree-Fock-Slater Study"
M.J. Ondrechen, D.E. Ellis, and M.A. Ratner, Chem. Phys. Lett.109, 50 (1984).
129. "Electronic Structure, Magnetic Properties and Mossbauer Isomer Shifts of Fe and Fe Ti Alloys"
D. Guenzburger and D.E. Ellis, Phys. Rev. B31, 93 (1985).
130. "Electronic Structure, Magnetic and Hyperfine Properties of Dilute Alloys of Fe in Ti and Zr Hosts"
D.E. Ellis and D. Guenzburger, Phys. Rev. B31, 1514 (1985).
131. "Self-consistent Cluster Calculation of Binding Energy and Potential for Positive Muons in Copper and Copper-Impurity Systems"
C.-X. Guo and D.E. Ellis, Phys. Rev B31, 5006 (1985).
132. "Electronic Structure of Actinide Monosulfides and Monophosphides"
D.J. Lam and D.E. Ellis, Physica 130B,, 541 (1985).
133. "X-ray Absorption Spectra in KrF2 and FeCl2: Theory"
S.H. Chou, F.W. Kutzler, D.E. Ellis, G.K. Shenoy and P.A. Montano, Phys. Rev. B 31, 1069 (1985).
134. "Electronic Structure and Energy Levels of the Phosphor ZnS:Tm3+ Using Nonrelativistic and Relativistic Cluster Models"
C.-X. Guo and D.E. Ellis, J. Lumines.31&32, 210 (1984).
135. "Local Density Studies on Transition-Metal Clusters, Surfaces, and the Oxide Defect State"
D.E. Ellis, Int. J. Quantum Chem. Symp.18, 183 (1984).
136. "Energy Levels, Luminescence and Electronic Structure of ZnS:Tm3+"
C.-X. Guo and D.E. Ellis, J. Luminescence, 33, 345 (1985).
137. "Binding Energies and K-edge Spectra of NO Chemisorbed on Ru(001)"
S.-H. Chou, F.W. Kutzler, D.E. Ellis, and P.-L. Cao, Surf. Sci.,164, 85 (1985).
138. "Effect of Oxygen Impurities on Properties of the Ternary Superconductor SnMo6S8. EXAFS Determination of Bond Distances and Local Density Cluster Calculations"
D. Guenzburger, D.E. Ellis, P.A. Montano, S.K. Malik, D.G. Hinks, P. Vaishnava, and C.W. Kimball, Phys. Rev. B.32, 4398 (1985).
139. "The Electronic Structure of Tetrahedral Iron, Cobalt and Nickel Clusters. Partial Quenching of Magnetism in Partially CarbonylatedDerivatives"
G.F. Holland, D.E. Ellis, and W.C. Trogler, J. Chem. Phys.83, 3507 (1985).
140. "A Comparison of the One-Dimensional Band Structures of Ni Tetrabenzoporphyrin and Phthalocyanine Conducting Polymers"
F.W. Kutzler and D.E. Ellis, J. Chem. Phys., J. Chem. Phys.,84, 1033 (1986).
141. "Molecular Cluster Study of Core Level X-ray Photoelectron Spectra: Application to FeCl2"
B.W. Veal, D.E. Ellis, and D.J. Lam, Phys. Rev. B 32, 5391 (1985).
142. "A Combined He-I/He-II Photoelectron Spectroscopic and Hartree-Fock-Slater Investigation of Electronic Structure and Bonding in Uranium Hexamethoxide"
E. Ciliberto, B.E. Bursten, M. Casarin, D.E. Ellis, I. Fragala, and T.J. Marks, Inorg. Chem., 25, 1257 (1986).
143. "Ligand Effects on the Electronic Structure, Spectra, and Electrochemistry of Tetracobalt Carbonyl Clusters"
G.F. Holland, D.E. Ellis, and W.C. Trogler,
J. Am. Chem. Soc.,108, 1884 (1986).
144. "Molecular Cluster Studies of Charge and Magnetization Densities in Transition and Heavy Metal Compounds"
D.E. Ellis and G.F. Holland,
Chemica Scripta, 26, 441 (1986).
145. "Self-consistent Cluster Calculations of Local Magnetic Properties of Fe-Ni Alloys"
D. Guenzburger, D.E. Ellis, and J. Danon,
J. Mag. Magn.Matls.59, 139 (1986).
146. ""Electronic Structure and Magnetic and Hyperfine Properties of Fe/V Sandwiches and Interfaces"
M.E. Elzain, D.E. Ellis, and D. Guenzburger,
Phys. Rev. B 34, 1430 (1986).
147. "Electronic Structure and X-ray Absorption Spectra of Wustite Fe1-xO"
S.-H. Chou, J. Guo and D.E. Ellis,
Phys. Rev. B 34, 12 (1986).
148. "Molecular Dynamics Studies of a Two Dimensional System with Screened Coulomb Interactions"
H.P.Cheng, P. Dutta, D.E. Ellis, and R.K. Kalia,
J. Chem. Phys. 85, 2232 (1986).
149. "Impurities and Defects in Transition Metals and their Oxides"
D.E. Ellis, D. Guenzburger and M.R. Press,
Intl. J. Quantum Chem. Symp. 20, 353 (1986).
150. "A Relativistic Muffin-tin Free Xa Molecular Orbital Study of Metal Tetrakis Tetrahydroborates: M(BH4)4, M=Zr,U"
D. Hohl, D.E. Ellis, and N. Rosch,
Inorg. Chim. Acta 127, 195 (1987).
151. "Magnetism in Fe/V Superlattices and Alloys"
M.E. Elzain and D.E. Ellis,
J. Mag. Magn. Matls.65, 128 (1987).
152. "Vacancy and Defect Structures in Metal Oxides"
D.E. Ellis,
Phys. Chem. Minerals, 14,, 303 (1987).
153. "Electronic Structure, Magnetic Properties, Mossbauer Isomer Shifts and Hyperfine Fields of Disordered Fe-Rich Fe-Al Alloys"
H. Chacham, E. Galvao da Silva, D. Guenzburger and D.E. Ellis,
Phys. Rev. B 35, 1602 (1987).
154. "Defect Clusters in Wustite Fe1-xO"
M. Press and D.E. Ellis,
Phys. Rev. B 35, 4438 (1987).
155. "Electronic Structure of Alumina and Ruby"
S. Xia, C.-X. Guo, L. Lin, and D.E. Ellis,
Phys. Rev. B 35, 7671 (1987).
156. "Local Density Models for Bare and Ligated Transition Metal Clusters"
D.E. Ellis, H.P. Cheng, and G.F. Holland, in
Physics and Chemistry of Small Clusters, eds. P. Jena, B.K. Rao and S.N. Khanna (Plenum, New York, 1987) p. 881.
157. "Electronic Structure, Cohesion and Effective Interatomic Potentials in Small Transition Metal Particles"
D.E. Ellis and H.P. Cheng, in
Microclusters, eds. S. Sugano, Y. Nishina and S. Ohnishi (Springer-Verlag, NY, 1987) p. 63.
158. "Theoretical Studies of Defects in Binary and Ternary Oxides"
W.Y. Ching, D.E. Ellis and D.J. Lam,
Mat. Res. Soc. Symp. Proc., vol. 82 (Materials Res. Soc., 1987, N.Y.) p. 181.
159. "Combined UV-PES and Theoretical Study of Dinuclear M2(CO)6(C4(H4) Complexes (M = Fe, Ru, Os)"
M. Casarin, D. Ajo, A. Vittadini, D.E. Ellis, G. Granozzi, R. Bertoncello and D. Osella,
Inorg. Chem.26, 2041(1987).
160. "On the Electronic Structure of Substituted Phthalocyanines: A Hartree-Fock-Slater Study of Octacyano- and Octafluoro-substituted Pthalocyanotosilicon Hydroxide"
P.D. Hale, W.J. Pietro, M.A. Ratner, D.E. Ellis and T.J. Marks,
J. Am. Chem. Soc.109, 5943 (1987).
161. "Determination of Valence of Cu in Superconducting La2-x (Sr,Ba)xCuO4"
E.E. Alp, G.K. Shenoy, D.G. Hinks, D.W. Capone, L. Soderholm, H.B. Schuttler, J. Guo, D.E. Ellis, P.A. Montano and M. Ramanathan,
Phys. Rev. B 35, 7199 (1987).
162. "The Nature of Defect Structure in CoO"
P.K. Khowash and D.E. Ellis,
Phys. Rev. B 36, 3394 (1987).
163. "Origin and Orientation of Electric Field Gradient in Ordered FeNi"
D. Guenzburger and D.E. Ellis,
Phys. Rev. B 36, 6971 (1987).
164. "A Study of Titanium Core Level Spectra in Titanium Tetrahalide Molecules"
K. Lee, B.W. Veal and D.E. Ellis,
Phys. Rev. B 37, 1839 (1988).
165. "Electronic Structure Due to Hydrogen and Vanadium as Substitutional Impurities in InP"
P.K. Khowash and D.E. Ellis,
Phys. Rev. B. 37, 2973 (1988).
166. "Theoretical, Spectroscopic, and Electrochemical Studies of Tetracobalt, Tetrarhodium, and Tetrairidium Dodecacarbonyl and Tris(diphenylphosphino) Methane Substituted Derivatives"
G.F. Holland, D.E. Ellis, D.R. Tyler, H.B. Gray and W.C. Trogler,
J. Am. Chem. Soc. 109, 4276 (1987).
167. "Cluster Approach to Structure of Surfaces and Chemisorption"
D.E. Ellis, J. Guo and H.P. Cheng, J. Phys. Chem., 92, 3024 (1988).
168. "Discrete Variational Methods and Their Application to Electronic Structures"
D.E. Ellis and D. Guenzburger,in
"I. Escola Brasileiro de Estrutura Eletronica ", eds. J.D.M. Vianna, A. Fazzio, L.M. Brescansin, and S.R.A. Canuto, (Editora Univ. de Brasilia, Brasilia, Brasil,1989) p524.
169. "Embedded Cluster Models for Electronic Structure and Energetics of Complex Oxides"
D.E. Ellis and D.J. Lam, Physica B150, 25 (1988)..
170. "Theoretical Studies of Pt Chemisorption on -Al2O3"
J.J. Low and D.E. Ellis, Mat. Res. Soc. Symp. Proc. 111,347(1988).
171. "Internal Strain and Dynamic Effective Charges in CuCl and CuBr",
M.R. Press and D.E. Ellis, Phys. Rev. B 38, 3102 (1988).
172. "Defect Structure in Transition Metal Monoxides"
P.K. Khowash and D.E. Ellis, Phys. Rev. B 39, 1908(1989).
173. "X-Ray Absorption Studies of La2-xSrxO4 and Yy-xPrxBa2Cu3O7-y",
E.E. Alp, G.K. Shenoy, L. Soderholm, G.L. Goodman, D.G. Hinks, B.W. Veal, and D.E. Ellis, Mat. Res. Soc. Symp. Proc. 99, 177 (1988).
174. "Electronic Defect Structure in TiO and MnO"
P.K. Khowash and D.E. Ellis, J. Appl Phys. 65,4815(1989).
175. "Self-consistent Charge and Spin Distributions in Oxide Superconductors"
D.E. Ellis, D.J. Lam and B.W. Veal, Prog. in High Temp. Superconductivity, Vol.9, eds. R. Nicolsky, R.A. Barrio, O.F. deLima and R. Escudero,(World Scientific,Singapore,1988)p259.
l76. "First Principle Calculations of K-Edge X-ray Absorption Spectra for Small Iron and Nickel Clusters"
B. Wastberg, A. Rosen and D.E. Ellis, Z. Phys. D12, 153 (1989).
177. "X-ray Absorption Studies of La2-xSrxO4 and Y1-xPrxBa2Cu3O7-d",
E.E. Alp, G.K. Shenoy, L. Soderholm, G.L. Goodman, D.G. Hinks, B.W. Veal and D.E. Ellis, Matl. Res. Soc. Symp. Proc. 99, 177 (1988).
178. "Multiple-Scattering Approach to the M-Edge X-Ray absorption Spectra of UO2 and UCl4"
J. Guo, D.E. Ellis, E.E. Alp, L. Soderholm and G.K. Shenoy , Phys. Rev. B 39, 6125(1989).
179. "Embedded-Cluster-Energy Calculation of Electronic Structure of Alumina, Ruby and Vacancies in Alumina"
S. Xia and D.E. Ellis,
J. Lumines. 40&41, 413 (1988).
180. "Transition Metal Clusters: Electronic Structure and Interaction with Hydrogen and Oxides"
D.E. Ellis, J. Guo, H.-P. Cheng and J.J. Low,
Adv. in Quantum Chem. 22, 125 (1991).
181. "Polarized X-ray Absorption Studies of Oxide Superconductors"
E.E. Alp, S.M. Mini, M. Ramanathan, B.W. Veal, L. Soderholm, G.L. Goodman, B. Dabrowski, G.K. Shenoy, J. Guo, D.E. Ellis, A. Bommanavar and O.B. Hyun,
Mat. Res. Soc. Symp. Proc. 143,97(1989).
182. "First Principles Potentials in Modelling Structure and Thermodynamics of Fe-Ni Alloys"
H.P. Cheng and D.E. Ellis,
Phys.Rev. B 39,12469(1989).
183. "Interactions and Bonding of Molecules with Surfaces",
D.E. Ellis,
Lecture Notes for VI Escola Latino Americana de Quimica Teorica ,Colecao Galileo, Textos de Fisica II, Monografia,(Centro Brasileiro de Pesquisas Fisicas, Rio de Janeiro, 1989), vol. 1,p61.
184. "Structural, Electronic and Optical Properties of Polyacetylene from a Total Energy Local Density Molecular Cluster Approach"
L. Ye, A.J. Freeman, D.E. Ellis and B. Delley ,
Phys. Rev. B40, 6277 (1989).
185. "Electronic Structure of Kink and Kink-Antikink Defects in Polyacetylene"
L.Ye, D.E. Ellis, A.J. Freeman and B. Delley ,
Phys. Rev. B40, 6285 (1989).
186. Charge Distributions and Valency in Copper Oxide Crystals Related to Superconductivity"
G.L. Goodman, D.E. Ellis, E.E. Alp and L. Soderholm ,
J.Chem.Phys. 91, 2983(1989).
187. "On the Nature of Empty States in YBa2Cu3O7-x"
E.E. Alp, J.C. Campuzano, G. Jennings, J. Guo, D.E. Ellis, L. Beaulaigne, S. Mini, M. Faiz, Y. Zhou, B.W. Veal and J.Z. Liu ,
Phys. Rev. B40, 9385 (1989).
188. ".'Auriophilie' als Konzertierter Effekt: Relativistische Moleculorbital-Rechnungen an Kohlenstoff-zentrierten Goldclustern"
N. Roesch, A. Goerling, D.E. Ellis and H. Schmidbaur,
Angew. Chemie 101, 1410 (1989).
189. "First Principles Calculations of K-edge X-ray Absorption Near Edge Spectra of Some Transition Metal Dimers",
B. Wastberg, A. Rosen and D.E. Ellis,
Z. Phys. D12, 377 (1989).
190. "Defect Structure Studies of Transition Metal Compounds",
D. E. Ellis,
Portgal. Phys. 19, 1 (1988).
191. "Hyperfine Interactions Associated with Iron Substituted Superconducting Oxides",
D. E. Ellis, B.D. Dunlap, E. Baggio-Saitovitch, I. Souza Azevedo, R.B. Scorzelli, and C.W. Kimball, in
Applications of the Mossbauer Effect, eds. E. Baggio-Saitovitch, E. Galvao da Silva and H.R. Rechenberg, (World Scientific, Singapore, 1990) p54. .
192. "Theoretical Calculations on X-ray Absorption Spectra of Copper in La2CuO4 and Related Oxide Compounds",
J. Guo, D.E. Ellis, G.L.Goodman, E.E. Alp, L. Soderholm, and G.K. Shenoy,
Phys. Rev. B 41, 82 (1990).
193. "Theoretical Investigation of the Electric Field Gradient of Fe Impurity in Be",
D. Guenzburger and D.E. Ellis, Hyperfine Int. 60, 635(1990).
194. "Electronic Structure, Binding Energies and Interatomic Potentials of Transition Metal Clusters"
H. P. Cheng and D. E. Ellis ,
J. Chem. Phys. 94 ,3735 (1991)
195. " Polarized Copper K-edge X-ray Absorption Spectra of YBa2Cu3O 7-y and Related Compounds"
J. Guo, D.E. Ellis, E.E. Alp and G.L. Goodman ,
Phys. Rev. B 42 251 (1990).
196. "Interaction of Transition Metal Clusters with Atoms, Molecules, and Surfaces"
D.E. Ellis, J. Guo and J.J. Low, in
Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis, ed. F. Ruette,(Kluwer, Dordrecht, 1992)p69.
197. "Embedded Cluster Models of Oxide Ceramics"
D.E. Ellis, J. Guo, and D.J. Lam ,
J.Am.Cer.Soc. 73, 3231 (1990).
198. "Topological Analysis of the Charge Density Response of a Ni4 Cluster to a Probe H2 Molecule"
J. Guo, D. E. Ellis, R.F.W. Bader and P.W. MacDougall,
J. Cluster Science 1, 201(1990).
199. "Hyperfine Interactions in Iron Substituted High-Tc Superconductors",
D. E. Ellis, E. Baggio-Saitovitch, and D.J. Lam,
Physica C 198, 57(1992)
200. "Charge and Spin Transfer and Optical Properties in Conducting Porphyrin Compounds"
X. Liang, S. Flores, D.E. Ellis, B. Hoffman and R. Musselman,
J. Chem. Phys. 95, 403 (1991).
201. "The Defect Structure of Mn1-xO"
M.J. Radler, J.B. Cohen, G.P. Sykora, T.O. Mason, D.E. Ellis and J.Faber,Jr., J.Chem.Phys.Solids 53, 141 (1992).
202. "First Principles Calculations of Electronic Structure of Sapphire: Bulk Properties"
J. Guo, D.E. Ellis and D.J. Lam,
Phys. Rev. B 45, 3240(1992).
203. "Embedded Cluster Models of Ceramic Electronic Properties"
D.E. Ellis, J. Guo and D.J. Lam,
Revs. Solid State Sci., 5, 227(1991);
also in "Quantum Mechanical Cluster Calculations in Solid State Studies", eds. R.W. Grimes, C.R.A. Catlow and A.L. Shluger,(World Scientific, Singapore,1992)p227.
204. "On the Electronic Structure of Main-Group-Element Centered Octahedral Gold Clusters"
A. Gorling, N. Rosch, D.E. Ellis, and H. Schmidbaur,
Inorg. Chem. 30, 3986(1991)
205. "Fe Impurity in Al: Magnetic or Non-magnetic?"
D. Guenzburger and D.E. Ellis,
Phys.Rev. Letters 67, 3832(1991).
206. "Relativistic DV-Xa Studies of Three-Coordinate Actinide Complexes"
W.F.Schneider, R.J.Strittmatter, B.E.Bursten and D.E.Ellis,
in Density Functional Methods in Chemistry, eds. J.K.Labanowski and J.W.Andzelm,
(Springer-Verlag, New York, 1991)p.247
207. "A Molecular Orbital Study of Bonding and Ionization Energies in Pentavalent Uranium Imide/Amide Complexes"
G.A. Bowmaker, A. Gorling, O. Haberlen,N. Rosch, G.L. Goodman and D.E. Ellis,
Inorg. Chem. 31, 577(1992)
208. "Electronic Structure of C60 and KC60 "
J. Guo, D.E. Ellis and D.J. Lam ,
Chem. Phys. Lett. 184, 418 (1991).
209. "Magnetism of Fe Impurities in Alkaline Earth Metals and Al",
D.J. Guenzburger and D.E. Ellis,
Phys. Rev. B 45, 285 (1992).
210. "Electronic Structure and Energetics of Sapphire (0001) and (01-120) Surfaces"
J. Guo, D.E. Ellis and D.J. Lam,Phys. Rev. B45 ,13647(1992).
211. "Metal Substitution and Atom Displacement Effects in PZT and PSZT",
O. Gubanova and D.E. Ellis, Ferroelectrics,150,227(1993).
212. "Theory of Electronic Properties of Metal Clusters and Particles"
D.E. Ellis, in "Metal Cluster Compounds", ed. L.J. deJongh, (Reidel,Amsterdam,1994)p135.
213. "Electronic Structure and Optical Properties of a Tin Encapsulated Nickel Porphyrazine Compound"
X-L Liang, D.E. Ellis, O.V.Gubanova, B.M. Hoffman and R.L. Musselman,
Int.J.Quantum Chem. 52,657(1994).
214. "Theoretical Interpretation of Metal Substitution Effects in PZT and PSZT"
D.E. Ellis and O.V. Gubanova, Ferroelectrics, 153,61(1994).
215. "Cluster Models of Bulk, Surface, and Impurity Structure in -Alumina",
D.E. Ellis, J. Guo, and D.J. Lam, J.Am.Cer.Soc.,77,398(1994).
216. "Lattice Distortion Effects on the Magnetism of Mn Impurities in Al and Cu",
D. Guenzburger and D.E. Ellis, Phys.Rev. B49,6004(1994).
217. "Cluster Models for Point Defect Structure in La2CuO4+d "
Y. Wu, D.E. Ellis, and T.O. Mason, Sympos. Mat.Res.Soc. 341,201(1994).
218. "Embedded Clusters: A Viable Approach to Surfaces and Impurities",
D.E. Ellis and J.Guo, in "Electronic Density Functional Theory of Molecules, Clusters, and Solids", ed. D.E. Ellis, (Kluwer, Dordrecht, 1995)p263.
219. "X-Ray Absorption Near Edge Spectra and Electronic Structure of Rhodium Compounds"
Y. Wu and D.E. Ellis, J.Phys.:Condens.Matter, 7,3973(1995).
220."Solid-Solid Interface and Solid Solution of Oxides with Rock-Salt Structure (I): Lattice Properties"
Q.Shen and D.E. Ellis, Phys.Rev.B51,15732(1995).
221. "Ligand Substitution Effect on Optical Properties in Conducting Tetraazaporphyrines",
L Guo, D.E.Ellis, O.V.Gubanova, and B.M.Hoffman, Proc.Symp. Mat.Res.Soc. 393,137(1995).
222."Electronic Structure of Mo6 Based Compounds: A Density Functional Treatment",
L. Robinson, R. Bain, D.F. Shriver and D.E.Ellis, Inorg.Chem.34,5588(1995).
223. "Magnetic and Hyperfine Properties of fcc Fe",
D. Guenzburger and D.E. Ellis,Phys.Rev. B51,12519(1995).
224."Electronic Structure and Hyperfine Interactions of T, T*, and T' Phases of (La1-xGdx)2Cu1-yFeyO4 "
L. Guo, D.E.Ellis and E.Baggio-Saitovitch, J.Phys.:Cond.Mat. 7,5025(1995).
225. "Magnetic Properties of -iron and -iron/Al Particles in Copper",
D. Guenzburger and D.E.Ellis, Phys.Rev. B52, 13390(1995).
226. "Embedded Cluster Models of Electronic Structure of Oxide Surfaces"
D.E.Ellis and J. Guo, in "Electron Processes at Solid Surfaces", ed E.Ilisca and K.Makoshi,(World Scientific, Singapore, 1996)p205.
227. "Co K-Edge Spectra of Oxides"
T. Jiang, D.E. Ellis, J.Mater.Res., 11,2242 (1996).
228."Electronic Bonding Characteristics of Hydrogen in bcc Iron.I. Interstitials"
Y. Itsumi and D.E.Ellis, J.Mater.Res., 11,2206(1996).
229. "Point Defects of La2CuO4-Based Ceramics (I): Oxygen Interstitials"
Y.Wu, D.E. Ellis, L.Shen and T.O. Mason,J.Am.Cer.Soc. 79,1599(1996).
230."Magnetic Properties of a Cu1-cNic(pc)I Spin Chain"
Q.Shen, D.E. Ellis Y.Lee, W.P.Halperin, J.A.Thompson and B.M.Hoffman,
,Int.J.Mag.Magn.Matl. 152,139 (1996).
231. "Electronic Structure of Ni-Substituted Y(Ni1-xMx)B2C Superconductors",
Z.Zeng, D.E.Ellis, D.Guenzburger and E.M. Baggio-Saitovitch,Phys.Rev. B53, 6613(1996).
232. "Density Functional Study of fcc Iron and Iron Particles in Copper",
D. Guenzburger and D.E.Ellis, J.Appl.Phys. 79, 6429 (1996).
233. "Electronic Bonding Characteristics of Hydrogen in bcc Iron.II. Grain Boundaries"
Y. Itsumi and D.E. Ellis, J. Mater.Res.,11,2214(1996)
234. "Ligand Substitution Effect on Electronic Structure and Optical Properties of Nickel Porphyrazines"
L. Guo, D.E. Ellis, B.M. Hoffman and Y. Ishikawa, Inorg. Chem, 35, 5304(1996).
235. "Spin Density and Magnetism of Rare-Earth Nickel Borocarbides:RENi2B2C"
Z. Zeng, D.E.Ellis, D.Guenzburger and E. Baggio-Saitovitch, Phys. Rev. B54, 13020(1996)
236. "Effect of Magnetism on Superconductivity in Rare-Earth Compounds REBNi2B2C"
Z. Zeng, D. Guenzburger, D.E.Ellis and E.M. Baggio-Saitovitch, Physica C 271, 23 (1996)
237. "Electronic Structure of Grain Boundaries in SrTiO3"
H. Chang, R.P.Rodrigues, J.-H. Xu, D.E.Ellis and V.P.Dravid, Ferroelectrics,194, 249(1997).
238. “X-Ray Absorption Near-Edge Structure and Electronic Structure of La2-x(AE)xCuO4-y (AE=Ca, Sr, and Ba)”
Y.Wu, D.E. Ellis, and S.A.Hoffman, in “Computational Modeling of Materials and Processing”, editors J.H.Simmons, E.R.Fuller,Jr., A.L.Dragoo, and E.J.Garboczi, Ceram. Trans. Vol. 69, (Amer. Ceram. Soc., 1997)p107.
239. "DV-Xa Calculation of Optical Spectra and Their Pressure-Induced Shifts for Ruby"
D-P Ma, D.E. Ellis, Y-Y Liu, and J-R Chen, Commun. Theor. Phys. 28, 265(1997).
240. "Optical Spectra and Their Pressure-Induced Shifts for MgO:Cr3+ and MgO:V2+"
D-P Ma and D.E. Ellis, J. Luminescence 71,329(1997).
241. "Embedded Cluster Models for Electronic State of Silicate Glasses"
Y. Kowada and D.E. Ellis, Adv.Quantum Chem. 29, 233(1997).
242. "Mössbauer Spectroscopy of 57Fe in the Compounds R(Ni0.99Fe0.01)2B2C (RE=Y,Gd,Tb,Dy,Ho,Er): Theory and Experiment"
Z.Zeng, D.R.Sanchez, D.Guenzburger, D.E.Ellis, E.M.Baggio-Saitovitch, and H. Micklitz,Phys.Rev. B55, 3087(1997).
243. "Electronic Structure, Chemical Bonding and Hyperfine Parameters in Layered Silicates"
J. Terra and D.E. Ellis, Phys.Rev. B56, 1834(1997).
244. "Hyperfine Interactions in Layered Silicates"
J. Terra and D.E. Ellis, Hyperfine Interactions(C) 2,82(1997).
245. “Effects of Impurities and Alloying Elements on Iron Grain Boundary Cohesion”
D.E.Ellis, X. Chen, and G.B. Olson, Mat.Res.Soc. Sympos. Proc. 475, 499(1997).
246."Structural, Electrical, Magnetic, and Spectroscopic Properties of Ring-Oxidized Molecular Metals Produced by Iodination of Metal-Free and Nickel Tetrabenzporphyrins",
K. Murata, K-K. Liou, J.A.Thompson, E.M.McGhee, D.E.Rende, D.E.Ellis, R.L.Musselman, B.M.Hoffman and J.A.Ibers, Inorg. Chem. 36, 3363(1997).
247. "Chemical Embrittlement of Iron Grain Boundaries: P and the P/Mo Couple"
L.P.Sagert, G.B. Olson, and D.E. Ellis, Philos. Mag. B77, 871(1998).
248. “Hyperfine Interactions of cis and trans Octahedral Fe2+ Sites in the Layered Silicate Annite”
J. Terra and D.E. Ellis, J.Am. Ceram. Soc. 81, 465 (1998).
249. “ Embedded Cluster and Supercell Study of the Structure of Interstitial Cu-C Solid Solutions”
D.E.Ellis, S. Dorfman, D. Fuks, and R. Evenhaim, Int. J. Quantum Chem. 70, 1085 (1998).
250. “Simulations of Defect and Diffusion Properties in the Interstitial Cu-C Solid Solutions”
D.E. Ellis, K.C.Mundim, D. Fuks, S. Dorfman, and A. Berner,
Mat.Res.Soc. Symp. Proc. 527, 69,1998.
251.”First-Principles Calculations of Mössbauer Hyperfine Parameters for Solids and Large Molecules”
D. Guenzburger, D.E. Ellis, and Z.Zeng,Hyperfine Int. 113, 25(1998).
252. “A Divide and Conquer Implementation of the Discrete Variational Method for Large Molecular and Solid Systems”
O. Warschkow, D.E. Ellis, and J.M.Dyke, J. Comp. Phys. 143, 70(1998).
253. “Effects of Alloying Elements on Iron Grain Boundary Cohesion”
X.Chen, D.E. Ellis, and G.B.Olson, Proc MRS Symp. 492,243(1998).
254. “Electronic Structure of Mn Acceptor Impurity Incorporated SrTiO3 Using Embedded Cluster Method”
H. Chang, J.D. Lee, R.P. Rodrigues, D.E. Ellis, and V.P. Dravid, J. Mater. Synth. and Processing 6, 323 (1998).
255. "Discrete Variational Method and its Applications to Large Molecules and Solids"
D.E. Ellis and D. Guenzburger,
Adv. Quantum Chem. 34, 51 (1999).
256."Macrocycle-Macrocycle Interactions Within One-Dimensional Cu Phthalocyanine Chains"
L. Guo, D.E. Ellis, K. Mundim, and B.M.Hoffman,J. Porph. & Phthal. 3, 196 (1999).
257. “Stochastic Classical Molecular Dynamics Coupled to Density Functional Theory: Applications to Large Molecular Systems”
K.C. Mundim and D.E. Ellis, Brazil. J. of Physics 29, 199 (1999).
258. "“Electronic Structure of Pristine and Solute- Incorporated SrTiO3, : I, Perfect- Crystal Geometry and Acceptor Doping"
R.P.Rodrigues, H.J. Chang, D.E. Ellis, and V.P.Dravid,
J.Am.Cer.Soc. 82, 2373 (1999).
259. “Electronic Structure of Pristine and Solute- Incorporated SrTiO3,: II, Grain Boundary Geometry and Acceptor Doping"
R.P.Rodrigues, H.J. Chang, D.E. Ellis, and V.P.Dravid,
J.Am.Cer.Soc. 82, 2385 (1999).
260. “Electronic Structure of Pristine and Solute- Incorporated SrTiO3, : III, Perfect- Crystal, Grain-Boundary Geometry, and Acceptor Doping”
R.P.Rodrigues, D.E. Ellis, and V.P. Dravid, J.Am.Cer.Soc. 82,2395 (1999).
261.”Hybrid Classical and Quantum Modeling of Defects, Interfaces, and Surfaces”,
D.E. Ellis, K.Mundim, V.P. Dravid, and J.W. Rylander, in “Computer Aided Design of High Temperature Materials”, eds. A. Pechenik, R.K.Kalia, and P. Vashishta, (Oxford University Press, Oxford, 1999)p350.
262. “An Embedded Cluster Approach to Computational Materials Science”,
D.E. Ellis and K.C. Mundim, Proc. of 9th CIMTEC Congress, Ed. P. Vincenzini,
(Techna, Faenza, 1999)p 151.
263. "Magnetic Interactions in Dimeric Transition Metal Complexes: Basic Erythro-Chromium(III)"
S. Flores and D.E.Ellis,Inorg. Chem. 37, 6346 (1998).
264. “Uronium Sulfate H2 [CO(NH2)2]2SO4”
S-X Xiao, T-L Chen, B-Y Zhong, and D.E. Ellis,Acta Cryst. C55, 994(1999).
265. “ The Defect and Electronic Structures of Ca Doped Lanthanum Cuprate”
J. Okasinski, J.B. Cohen, J.-H. Hwang, T.O. Mason, Z. Ding, O. Warschkow, and D.E. Ellis, J.Am.Cer.Soc. 82,2451 (1999).
266. “Formation of Nano-crystalline Structure at the Interface in Cu-C Composite”
A. Berner, D. Fuks, D.E. Ellis, K.C. Mundim, and S. Dorfman
Applied Surface Science 144-145, 677(1999).
267. “Microstructure of Cu-C Interface in Cu-based Metal Matrix Composite”
A. Berner, K.C. Mundim, D.E. Ellis, S. Dorfman, D. Fuks, and R. Evenhaim,
Sensors and Actuators 74, 86 (1999).
268.” Electronic Structure, Spin Coupling and Hyperfine Properties of Nanoscale Molecular Magnets”
Z.Zeng, D. Guenzburger, and D.E. Ellis, Phys. Rev. B59, 6927 (1999).
269. “Interstitial Carbon in Copper:Electronic and Mechanical Properties”
D.E.Ellis, K.C.Mundim, D.Fuks, S.Dorfman and A.Berner,
Philos. Mag. B79, 1615 (1999).
270.”First Principles Study of Initial Stage of Ni Thin Film Growth on a TiO2(110) Surface”
P.L. Cao, D.E. Ellis and V.P. Dravid, J. Mat. Res. 14, 3684 (1999).
271.”Modeling of Copper-Carbon Solid Solutions”
D.E. Ellis, K.C. Mundim, D. Fuks, S. Dorfman and A. Berner,
Mater. Sci. in Semicond. Processing, 3, 123 (2000).
272. “Configuration of CO2- Radicals in -Irradiated A-type Carbonated Apatites: Theory and Experimental EPR and ENDOR Studies”
D.U. Schramm, J. Terra, A.M. Rossi, and D.E. Ellis, Phys. Rev. B63, 24107 (2000).
273.”Solution of p(2x2) NiO(111) Surface Structure Using Direct Methods Applied to X-Ray Diffraction Data”, N. Erdman, O. Warschkow, D.E. Ellis, and L.D. Marks, Surface Sci. 470, 1 (2000).
274.”Carbon in Copper and Silver: Diffusion and Mechanical Properties”
D. Fuks, K.C. Mundim, L.A.C. Malbouisson, A. Berner, S. Dorfman, and D.E. Ellis, J. of Molecular Structure (Theochem), 539, 199 (2001).
275.”Magnetic and Electronic Properties of Peripherally Fused Macrocycles: Molybdocene Porphyrazines”, K. Deng, Z. Ding, D.E. Ellis, S.L.J. Michel, and B.M. Hoffman, Inorg. Chem. 40, 1110 (2001).
276. “Electroceramics: Modeling of Grain Boundaries, Interfaces, and Defects”,
D.E. Ellis and K.C. Mundim, Encyclo. of Materials:Science and Technology (Elsevier Science, Amsterdam, 2001).
277. “Fully Relativistic Calculations of the Effect of Pressure on the Magnetism of EuCo2P2 “, D. Guenzburger and D.E. Ellis, J. Magn. Magn. Matl. 226, 1111 (2001).
278.”A Fukui Function Overlap Method for Predicting Reactivity in Complex Systems”
L.A. Clark, D.E. Ellis and R.Q. Snurr, J. Chem. Phys. 114, 2580 (2001).
279.”Subsurface Dimerization in III-V Semiconductor (001)-Surfaces”
C. Kumpf, L.D. Marks, D. Ellis, D. Smilgies, E. Landemark, M.Nielsen, R. Feidenhans’l, J. Zegenhagen, O. Bunk, J.H. Zeysing, Y. Su, and R.L. Johnson, Phys. Rev. Letters 86, 3586 (2001).
280.“Structure of Metal-rich Surfaces of III-V Compound Semiconductors”,
C. Kumpf, D. Smilgies, E. Landemark, M. Nielsen, R. Feidenhans’l, O. Bunk, J.H. Zeysing, Y. Su, R.L. Johnson, L. Cao, J. Zegenhagen, B.O. Fimland, L.D. Marks, and D.E. Ellis, Phys. Rev. B64, 75307 (2001).
281."Stochastic Molecular Dynamics in Simulations of Metalloid Impurities in Metals",
D. Fuks, S. Dorfman, K.C. Mundim, and D.E. Ellis, Int. J. Quan. Chem. 85, 354 (2001).
282."Atomistic Study of Interaction Zone of Cu-C Interfaces",
S. Dorfman, K.C. Mundim, D. Fuks, A. Berner, D.E. Ellis, and J. Van Humbeeck, Mat. Sci. Engr. C- Biomimetic and Supramolecular Sys. 15, 191 (2001).
283.”Atomistic Simulation and Density Functional Analysis of Ni(111)-ZrO2(100)(Cubic) and NiO(111)-Ni(111)-ZrO2(100)(Cubic) Interfaces”
C.-X. Guo, D. E. Ellis, V. P. Dravid, and L. Brewer, Mat. Res. Soc. Symp. 654, AA4.5.1, (2001).
284. “A Relativistic One-electron Approach to the Effect of Pressure on the Magnetism of EuCo2P2”
D. Guenzburger, D.E. Ellis, and J.A. Gomez, Phys. Rev. B64, 214418 (2001).
285.”Oxide-Oxide Interfaces: Atomistic and Density Functional Study of Cubic ZrO2(100)||NiO(111)”, C-X Guo, O. Warschkow, D.E. Ellis, V.P. Dravid, and E.C.Dickey , J. Am. Ceram. Soc. 84, 2677 (2001).
286. “Extended Materials Based on the [Mo6Cl8]4+ Building Block Bridged by 4,4’ Bipyridine”, R.L. Bain, D.F. Shriver, and D.E. Ellis, Inorganica Chimica Acta 325, 171 (2001).
287. “Defects and Charge Transport Near the Hematite (0001) Surface – An Atomistic Study of Oxygen Vacancies”
O. Warschkow, D.E. Ellis, J.-H. Hwang, N. Mansourian-Hadavi, and T. O. Mason, J. Am. Cer. Soc. 85, 213 (2002).
288.“Preparation and Structure of (Cu(pc))3(ReO4)2 and Theoretical Investigation of Cu(pc)(ReO4), and Cu(pc)(ReO4)2, and (Cu(pc))3(ReO4)2”
A.S. Gardberg, K-M Deng, D.E. Ellis, and J.A. Ibers, J. Am. Chem. Soc.124, 5476 (2002).
289."Characterization of Electronic Structure and Bonding in Hydroxyapatite: Zn Substitution for Ca"
J. Terra, M. Jiang, and D.E. Ellis, Philos. Mag. A 82, 2357 (2002).
290.“The Structure and Chemistry of the TiO2-rich Surface of SrTiO3 (001)”
N. Erdman, K. R. Poepplemeier, M. Asta, O. Warschkow, D.E. Ellis, and L.D. Marks, Nature 419, 55 (2002).
291.'Fe2+/Fe3+ Substitution in Hydroxyapatite: Theory and Experiment'
M. Jiang, J. Terra, A.M. Rossi, M.A. Morales, E.M. Baggio-Saitovitch, and D.E. Ellis, Phys. Rev. B66, 224107 (2002).
292.”Influence of Many-Body Interactions on Resistance of a Grain Boundary with Respect to a Sliding Shift”
S. Dorfman, D. Fuks, L.A.C. Malbouisson, K.C. Mundim, and D.E. Ellis, Int. J. Quantum Chem. 90, 1448 (2002).
293.“Toward Structure/Functional Relationships- Hybrid Classical and Quantum Methodologies”
D.E. Ellis and O. Warschkow, Advan. Quantum Chem. 42, 35 (2003).
294.”Defect Structures of Tin-Doped Indium Oxide”
O. Warschkow, D.E. Ellis, G.B. Gonzales, and T.O. Mason, J. Am. Ceram. Soc. 86, 1700 (2003)
295.”On Defect Cluster Aggregation and Non-Reducibility in Tin-Doped Indium Oxides”
O. Warschkow, D.E. Ellis, G.B. Gonzales, and T.O. Mason, J. Am. Ceram. Soc. 86, 1707 (2003)
296.'New Layered Rubidium Rare-Earth Selenides: Syntheses, Structures, Physical Properties, and Electronic Structures for RbLnSe2'
B. Deng, D.E. Ellis, and J.A. Ibers, Inorg. Chem. 41, 5716 (2002),
297.“Evolution of Hybrid Classical/Quantum Methodologies: Application to Metal Oxide Surfaces and Interfaces”
D.E. Ellis and O. Warschkow, Coord. Chem. Revs. 238-239, 31 (2003).
298.”New Quarternary Bismuth Sulfides: Syntheses, Structures, and Band Structures of AMBiS4 (A=Rb,Cs; B=Si,Ge)”
J. Yao, B. Deng, D. E. Ellis, and J.A. Ibers, Inorg. Chem. 41, 7094 (2002).
299. “Theoretical and Experimental Study of α-Sn Deposited on (001)CdTe”
J.A. Gomes, D. Guenzburger, D.E. Ellis, M.Y. Hu, E. Alp, E.M. Baggio-Saitovitch, J.B. Ketterson, and S. Cho, Phys. Rev. B67, 115340 (2003).
300.”Alkali Ion-Cryptand Interactions and Their Effects on Electrolyte Conductivity”
Z. Ding, D.E. Ellis, E. Sigmund, W.P. Halperin, and D.F. Shriver, Phys. Chem. Chem. Phys. 5, 2072 (2003).
301.”Syntheses, Structures, Physical Properties, and Electronic Structure of KLn2CuS4 (Ln=Y, Nd, Sm, Tb, Ho) and K2Ln4Cu4S9 (Ln=Dy, Ho)”
Y. Yao, B. Deng, D.E. Ellis, and J.A. Ibers. J. Sol. Sta. Chem. 176, 5 (2003).
302.”Surface Structures of SrTiO3(001): A TiO2-rich Reconstruction with c(4x2) Unit Cell”
N. Erdman, O. Warschkow, K.R. Poeppelmeier, M. Asta, D.E. Ellis, and L.D. Marks, J. Am. Chem. Soc. 125, 10050 (2003).
303. “Reduction by Hydrogen of Vanadium in Vanadium Apatite Solid Solutions”
C.B. Boechat, J. Terra, J.-G. Eon, D.E. Ellis, and A.M. Rossi, Phys.Chem.Chem.Phys. 5, 4290 (2003).
304. “Direct Observation of Charge Transfer at a MgO (111) Surface”
A. Subramanian, L.D. Marks, O. Warschkow, and D.E. Ellis, Phys. Rev. Lett. 92, 026101-1 (2004)
305.”Magnetic and Hyperfine Properties of Deoxymyoglobin and Nitrosyl-myoglobin: a Density Functional Study”
Z. Zeng, D. Guenzburger, and D.E. Ellis, J. Mol. Struc.(Theochem) 678, 145 (2004).
306. “Structural Analysis of Porphyrin Molecular Squares using Molecular Mechanics and Density Functional Methods”
D.E. Ellis, L. Miljacic, B. Deng, M. Jiang, L. Sarkisov, and R.Q. Snurr, J.Chem.Phys. 121, 7228 (2004).
307. “Syntheses and structures of CsHo3Te5 and Cs3Tm11Te18 and the electronic structure of CsHo3Te5”
J. Yao, B. Deng, D.E. Ellis, and J.A. Ibers, J. Sol.Sta. Chem. 178, 41 (2005).
308. “Syntheses, Structure, Selected Band Gaps and Electronic Structures of CsLnZnTe3 (Ln= La, Pr, Nd, Sm, Gd, Dy, Tb, Ho, Er, Tm, Y)”
J-Y Yao, B. Deng, A. McFarland, L. Sherry, D.E. Ellis, R. P. Van Duyne, and J.A. Ibers , Inorg. Chem. 43, 7735 (2004).
309. “Defect Structure Studies of Bulk and Nano-Indium-Tin Oxide (ITO)”
G.B. Gonzalez, T. O. Mason, J. P. Quintana, O. Warschkow, D.E. Ellis, J.-H. Hwang, J. P. Hodges, and J. D. Jorgensen, J. Appl. Phys. 96, 3912 (2004).
310. “TiO2 Reconstruction of SrTiO3 (001): A Theoretical Study of Structural Patterns”
O. Warschkow, N. Erdman, K.R. Poeppelmeier, D.E.Ellis, and L.D. Marks , Surf. Sci. 573, 446 (2004).
311. “Molecular Boxes”, a tribute to Hirohide Nakamatsu.
D.E. Ellis, Bull. Soc. Discr. Var. Xα 17, 347 (2004)
311. “Interstitial Oxygen in Tin-Doped Indium Oxide Transparent Conductors”
O. Warschkow, G.B. Gonzalez, Lj. Miljacic, T.O. Mason, and D.E. Ellis, J. Am. Ceram. Soc. 89, 616 (2006).
312. “Preparation, Structures, and Band Gaps of RbInS2 and RbInSe2”
F.Q. Huang, B. Deng, D.E. Ellis, and J.A. Ibers, J. Sol. Sta. Chem. 178, 2128 (2005).
313. “Self-Interaction Corrections and Isotropic Hyperfine Parameter of Light Atoms”
314. “Synthesis, Crystal Structure, and Electronic Structure of RbVSe2”
B. Deng, F.Q. Huang, D.E. Ellis, and J.A. Ibers , J.Sol.Sta.Chem. 178, 3251 (2005).
315.”Synthesis, Structure, and Electronic Structure of K2CuSbS3”
B. Deng, G.H. Chan, D.E. Ellis, R.P. Van Duyne, and J.A. Ibers, J. Sol. Sta. Chem. 178, 3169 (2005).
316. “A Theoretical and Experimental Study of Lead Substitution in Hydroxyapatite”,
D.E. Ellis, J. Terra, O. Warschkow, M. Jiang, G.B. Gonzalez, J.S. Okasinski, M.J. Bedzyk, A.M. Rossi, and J-G. Eon, Phys.Chem.Chem.Phys, 8, 967 (2006).
317. “A Structural Analysis of Lead Hydroxyvanadinite”
J-G. Eon, C.B. Boechat, A.M. Rossi, J. Terra, and D.E. Ellis, Phys.Chem.Chem.Phys, 8, 1845 (2006).
318. “Metal Film Growth on Regular and Defective MgO(001) Surfaces: A Comparative Ab Initio Simulation and Thermodynamic Study”,
D. Fuks, Y.F. Zhukovskii, E.A. Kotomin, and D.E. Ellis, Surf. Sci. Lett. 600,L99 (2006)
319. “Adsorption of Atomic and Molecular Oxygen on the SrTiO3(0001) Surfaces: Predictions by mean of Hybrid Density Functional Calculations and ab initio Thermodynamics”,
S. Piskunov, E.A. Kotomin, Y.F. Zhukovskii, E. Heifets, and D.E. Ellis, Mater.Res.Soc.Symp.Proc. Vol 894, 0894-LL08-05,(2006).
320. "Adsorption of atomic and molecular oxygen on the SrTiO3(001) surfaces: Predictions by means of hybrid density functional calculations.", S. Piskunov, Y.F. Zhukovskii, E.A. Kotomin, E. Heifets, and D.E. Ellis, In Combinatorial Methods and Informatics in Materials Science. edited by M.J.Fasolka, Q. Wang, R.A. Potyrailo, T. Chikyow, U.S. Schubert and A. Korkin, 295-300, 2006.
321. “Experimental and Theoretical Studies of Adsorption of CH3* on α-Fe2O3 Surfaces”
X-Y Ma, L Liu, J-J Jin, P.C. Stair and D.E. Ellis, Surf. Sci. 600, 2874 (2006).
322. “Syntheses, Structure, Optical Properties, and Electronic Structure of NaLiCdS2”,
B. Deng, G.H. Chan, F.Q. Huang, D.L. Gray, D.E. Ellis, R.P. van Duyne, and J.A. Ibers , J. Sol. Sta. Chem. 180, 759, (2007).
323. “Characterization of Crystalline Hydroxyapatite, Thin Coatings for Biomedical Applications”,
Z. Hong, A. Mello, L. Luan, M. Farin, L.R. Andrade, C.L. Ferreira, S-B Paik, B. Deng, J-G Eon, J. Terra, A.M. Rossi, D.E. Ellis, and J.B. Ketterson, Key Engineering Materials, 330-332, 525 (2007).
324. “Osteoblast Proliferation on Hydroxyapatite Thin Coatings Produced by Right Angle Magnetron Sputtering”,
A. Mello, Z. Hong, A.M. Rossi, L. Luan, M. Farina, W.Q. Maciel, J. Eon, J. Terra, G. Balasundaram, T. Webster, A Feinerman, D.E. Ellis, J.B. Ketterson and C.L. Ferreira, Biomed. Mater. 2, 67 (2007)
325.”Crystalline Hydroxyapatite Thin Films Produced at Room Temperature– An Opposing RF Magnetron Sputtering Approach”,
A. Mello, A.M. Rossi, J.-G. Eon, J. Terra, Z.D. Hong, L. Luan, S.-B. Paik, B. Deng, D. E. Ellis and J. B. Ketterson. Thin Solid Films 515, 6773 (2007).
326.”Electronic structure and thermodynamic stability of double-layered SrTiO3(001) surfaces: Ab initio simulations” E. Heifets, S. Piskunov, E. A. Kotomin, Y. F. Zhukovskii, and D. E. Ellis, Phys. Rev. B75, 115417 (2007).
327.”Differences in the Metallic Film Growth Mode Between Perfect and Defective MgO Surfaces”, Y.F. Zhukovskii, D. Fuks, E.A. Kotomin, and D.E. Ellis, Nuc. Inst. Meth. Phys. Res. B255, 219 (2007).
328.”Initial Stages of H2O Adsorption and Hydroxylation of Fe-terminated α-Fe2O3 (0001) Surface”,
S-X Yin, X-Y Ma, and D.E. Ellis, Surf. Sci. 601, 2426 (2007).
329.”Exceptional Negative Thermal Expansion in Metal-Organic Frameworks”,
D. Dubbledam, K.S. Walton, D.E. Ellis, and R.Q. Snurr, Angew. Chem. 46, 4496 (2007).
330. “Adsorption of V on a Hematite (0001) Surface and its Oxidation: Submonolayer Coverage”
J.J. Jin, X.Y. Ma, C-Y Kim, D.E. Ellis, and M.J. Bedzyk, Surf. Sci. 601, 3082 (2007).
331. “Adsorption of V on a Hematite (0001) Surface and its Oxidation: Monolayer Coverage”
J.J. Jin, X.Y. Ma, C-Y Kim, D.E. Ellis, and M.J. Bedzyk, Surf. Sci. 601, 4571 (2007)
332.”Periodic Models in Quantum Chemical Simulations of F Centers in Crystalline Metal Oxides”
Yu.F. Zhukovskii, E.A. Kotomin, R.A. Evarestov, and D.E. Ellis, Inter. J. Quan. Chem. 107, 2956 (2007).
333.”Electronic and Magnetic Structure of La0.875Sr0.125MnO3 Calculated by Means of Hybrid Density Functional Theory”
S. Piskunov, E. Spohr, T. Jacob, E.A. Kotomin, and D.E. Ellis, Phys. Rev. B76, 012410 (2007) .
334. “First Principles Thermodynamics of Coherent Interfaces in Samarium-Doped Ceria Nanoscale Superlattices”
A. van de Walle, D.E. Ellis, Phys. Rev. Lett. 98, 266101 (2007).
335. “Atomic and electronic structure of perfect and defective PbZrO3 perovskite: Hybrid DFT calculations of cubic and orthorhombic phases”
S. Piskunov, A. Gopeyenko, E.A. Kotomin, Yu. F. Zhukhovskii, and D.E. Ellis, Comp. Mat. Sci. 41, 195 (2007).
336. “Initial Stages of Hydration and Zn Substitution/occupation on Hydroxyapatite (0001) Surfaces”
X-Y Ma and D.E. Ellis, Biomaterials 29, 257 (2008).
337. “Theory of Bifunctional Multilayers”
D.E. Ellis, N.M. Tubman, and D.M. Wells, Hyper. Int. 179, 23 (2007).
338. “A Comparative ab initio Study of Cu/BaTiO3(001) and Cu/MgO(001) Overlayers”
Yu. F. Zhukhovskii, E.A. Kotomin, and D.E. Ellis, Phys. Stat. Sol. B 245, 980 (2008).
339.”Hybrid DFT Calculations of the F Centers in Cubic ABO3 Perovskites”,
E.A. Kotomin, Yu. F. Zhukovskii, S. Piskunov, and D.E. Ellis, J. Phys. Conf. Ser. C 117, 012019, 1 (2008).
340.”H2O adsorption and dissociation on defective hematite (0001) surfaces: a DFT study”
S-X Yin and D.E. Ellis, Surf. Sci. 602, 2047 (2008).
341. “Syntheses, Structures, Physical Properties, and Electronic Properties of Some AMUQ3 Compounds (A= Alkali metal; M = Cu or Ag; Q = S or Se)”
Y. Yao, D.M. Wells, G.C. Chan, H-Y Zeng, D.E. Ellis, R.P. Van Duyne and J.A. Ibers, Inorg. Chem. 47, 6873 (2008).
342. “Enhanced Hydrogen Uptake and the Electronic Structure of Lithium-Doped Metal-Organic Frameworks”,
P. Dalach, H. Frost, R.Q. Snurr and D.E. Ellis, J. Phys. Chem. 112, 9278 (2008).
343. “Osteoblast Proliferation on Hydroxyapatite Coated Substrates Prepared by Right Angle Magnetron Sputtering”,
Z. Hong, A. Mello, T. Yoshida, L Luan, P.H. Stern, A. Rossi, D.E. Ellis, and J.B. Ketterson, Bio. Med. Mater. Res. A (2009, to be published).
344. “Separation and Molecular-level Segregation of Complex Alkane Mixtures in Metal-Organic Frameworks",
D. Dubbeldam, C.J. Galvin, K.S. Walton, D.E. Ellis, and R.Q. Snurr, J. Am. Chem. Soc.130, 10884 (2008).
345.”The Structure of Strontium-Doped Hydroxyapatite: An Experimental and Theoretical Study”
J. Terra, E. R. Dourado, J-G. Eon, D. E. Ellis, G. Gonzalez and A. M. Rossi, Phys. Chem. Chem. Phys. 11, 568 (2009).
346. “Semi-empirical Electronic Structure Calculations on Ca and Pb Apatites”,
M. Matos, J. Terra, and D.E. Ellis, Intern. J. Quantum Chem. 109, 849 (2009).
347. “The Electronic Properties of an Oxygen Vacancy at ZrO2-terminated (001) Surfaces of a Cubic PbZrO3:Computer Simulations from the First Principles”
E.A. Kotomin, S. Piskunov, Yu. F. Zhukovskii, R.I.Eglitis, A. Gopejenko, and D.E. Ellis, Phys. Chem. Chem. Phys. 10, 4258 (2008).
348. “The Electronic Structure and Thermodynamic Stability of LaMnO3 and La1-xSrxMnO3 (001) Surfaces: Ab Initio Calculations”
S. Piskunov, E. Heifets, T. Jacob, E.A. Kotomin, D.E. Ellis, and E. Spohr, Phys. Rev. B78, 121406 (2008).
349. “The Effect of Oxygen Vacancies on the Atomic and Electronic Structure of Cubic ABO3 Perovskite Bulk and (001) Surface: Ab Initio Calculations”
Y.V. Zhukhovskii, E.A. Kotomin, S. Piskunov, Y.A. Mastrikov and D.E. Ellis, Ferroelectrics 379, 191 (2009).
350. “DFT studies of Cr (VI) complex adsorption on hydroxylated hematite ( ) surfaces”
S. Yin and D.E. Ellis, Surf. Sci. 603, 736 (2009).
351. “A New Perspective on the Order-n Algorithm for Measuring Correlation Functions",
D. Dubbeldam, D. C. Ford, D. E. Ellis, and R. Q. Snurr, Molec. Simul. 35, 1084 (2009).
352. “Structure, properties, and theoretical electronic structure of UCuOP and NpCuOP”
D. M. Wells, E. Ringe, S. Skanthakumar, L. Soderholm, D. E. Ellis and J. A. Ibers (Submitted).
353. "A Comparative ab initio Study of Bulk and Surface Oxygen Vacancies in PbTiO3 , PbZrO3, and SrTiO3 Perovskites"
Yu. F. Zhukovskii, E.A. Kotomin, S. Piskunov, and D.E. Ellis, Sol. Sta. Commun. 149, 1359 (2009).
354. "First-principles Investigations of Ti-substituted Hydroxyapatite Electronic Structure"
S. Yin and D.E. Ellis, Phys. Chem. Chem. Phys. 12, 156 (2010).
355. "Radial-template approach for accurate density representation in computational quantum theory"
Lj. Miljacic and D.E. Ellis, J. Comp. Chem, 2010: DOI 10.1002/jcc.21435.
356."UTa2O(S2)3Cl6: A ribbon structure containing a heterobimetallic 5d-5f M3 cluster"
D.M. Wells, G.H. Chan, D.E. Ellis, and J.A. Ibers, J. Sol. Sta. Chem. 2009 (to be published)
357. "A Combined Quantum Theoretical Methodology to Study Zn Substitution in (001) Hydrated
Hydroxyapatite Surfaces"
M. Matos, J. Terra, and D.E. Ellis, ICAM09 (submitted)
358. "Local Electronic and Magnetic Structure of Mixed Ferrite Multilayer Materials"
D.M. Wells, J. Cheng, D.E. Ellis, and B.W. Wessels (submitted).