270 results on '"Ellis, Donald E."'
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52. UTa2O(S2)3Cl6: A ribbon structure containing a heterobimetallic 5d–5f M3 cluster
53. First-principles investigations of Ti-substituted hydroxyapatite electronic structure
54. A new perspective on the order-nalgorithm for computing correlation functions
55. The structure of strontium-doped hydroxyapatite: an experimental and theoretical study
56. ChemInform Abstract: Syntheses, Structures, Physical Properties, and Electronic Properties of Some AMUQ3Compounds (A: Alkali Metal, M: Cu or Ag, Q: S or Se).
57. Electronic structure and thermodynamic stability ofLaMnO3andLa1−xSrxMnO3(001) surfaces:Ab initiocalculations
58. Separation and Molecular-Level Segregation of Complex Alkane Mixtures in Metal−Organic Frameworks
59. Syntheses, Structures, Physical Properties, and Electronic Properties of Some AMUQ3 Compounds (A = Alkali Metal, M = Cu or Ag, Q = S or Se)
60. Initial stages of hydration and Zn substitution/occupation on hydroxyapatite (0001) surfaces
61. Synthesis, Structure, Optical Properties, and Electronic Structure of NaLiCdS2.
62. Electronic and magnetic structure ofLa0.875Sr0.125MnO3calculated by means of hybrid density-functional theory
63. Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks
64. Electronic structure and thermodynamic stability of double-layeredSrTiO3(001)surfaces:Ab initiosimulations
65. Periodic models in quantum chemical simulations ofF centers in crystalline metal oxides
66. Site Dependency of the High Conductivity of Ga2In6Sn2O16: The Role of the 7-Coordinate Site.
67. A Structural Analysis of Lead Hydroxyvanadinite.
68. Experimental and theoretical studies of adsorption of on α-Fe2O3 (0001) surfaces
69. Metal film growth on regular and defective MgO(001) surface: A comparative ab initio simulation and thermodynamic study
70. Molecular Squares, Rectangles, and Corners: Ground-State Electronic Structure and Configurational Properties
71. Preparation, structures, and band gaps of RbInS2 and RbInSe2
72. Syntheses, Structure, Some Band Gaps, and Electronic Structures of CsLnZnTe3 (Ln: La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y).
73. Syntheses and structures of CsHo3Te5 and Cs3Tm11Te18 and the electronic structure of CsHo3Te5
74. Adsorption of atomic and molecular oxygen on the SrTiO3(001) surfaces: Computer simulations by means of hybrid density functional calculations and ab initio thermodynamics
75. TiO2-rich reconstructions of SrTiO3(001): a theoretical study of structural patterns
76. Syntheses, Structure, Some Band Gaps, and Electronic Structures of CsLnZnTe3 (Ln = La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y)
77. Charge Transfer at Surfaces
78. Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study
79. Syntheses, structures, physical properties, and electronic structures of KLn2CuS4 (Ln=Y, Nd, Sm, Tb, Ho) and K2Ln4Cu4S9 (Ln=Dy, Ho)
80. Defect Cluster Aggregation and Nonreducibility in Tin‐Doped Indium Oxide
81. Defect Structures of Tin-Doped Indium Oxide
82. Surface Structures of SrTiO3 (001): A TiO2-rich Reconstruction with a c(4 × 2) Unit Cell
83. New Quaternary Bismuth Sulfides: Syntheses, Structures, and Band Structures of AMBiS4 (A: Rb, Cs; M: Si, Ge).
84. New Layered Rubidium Rare-Earth Selenides: Syntheses, Structures, Physical Properties, and Electronic Structures for RbLnSe2.
85. Reduction by hydrogen of vanadium in vanadate apatite solid solutions
86. New Quaternary Bismuth Sulfides: Syntheses, Structures, and Band Structures of AMBiS4 (A = Rb, Cs; M = Si, Ge)
87. Defects and Charge Transport near the Hematite (0001) Surface: An Atomistic Study of Oxygen Vacancies
88. Influence of many-body interactions on resistance of a grain boundary with respect to a sliding shift
89. Adsorption of atomic and molecular oxygen on the SrTiO3(001) surfaces: Predictions by means of hybrid density functional calculations.
90. Extended materials based on the [Mo6Cl8]4+ building block bridged by 4,4′-bipyridine
91. Oxide-Oxide Interfaces: Atomistic and Density Functional Study of Cubic-ZrO2(100) ‖ NiO (111)
92. A Fukui function overlap method for predicting reactivity in sterically complex systems
93. Stochastic molecular dynamics in simulations of metalloid impurities in metals
94. Atomistic Simulation and Density Functional Analysis of Ni(111)−ZrO2(100)(Cubic) and NiO(111)−Ni(111)−ZrO2(100)(Cubic) Interfaces.
95. Atomistic Simulation and Density Functional Analysis of Ni(111)-ZrO2(100)(Cubic) and NiO(111)-Ni(111)-ZrO2(100)(Cubic) Interfaces
96. Defect and Electronic Structures of Calcium-Doped Lanthanum Cuprate
97. Electronic Structure of Pristine and Solute-Incorporated SrTiO3: III, Perfect-Crystal, Grain-Boundary Geometry, and Acceptor Doping
98. Electronic Structure of Pristine and Solute-Incorporated SrTiO3: II, Grain-Boundary Geometry and Acceptor Doping
99. Electronic Structure of Pristine and Solute-Incorporated SrTiO3: I, Perfect-Crystal Geometry and Acceptor Doping
100. A Divide-and-Conquer Implementation of the Discrete Variational DFT Method for Large Molecular and Solid Systems
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