Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 13
Results: 26
First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides ABO<sub>2</sub>N (A = Ca, Sr, Ba; B = Ta, Nb).
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2260, doi. 10.1002/jcc.20895
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Unusual Sb–Sb bonding in high temperature thermoelectric materials.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2134, doi. 10.1002/jcc.20950
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Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2113, doi. 10.1002/jcc.20975
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Influence of intrinsic defects on the properties of zinc oxide.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2250, doi. 10.1002/jcc.20978
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Are Ba<sub>11</sub>Cd<sub>6</sub>Sb<sub>12</sub> and Sr<sub>11</sub>Cd<sub>6</sub>Sb<sub>12</sub> Zintl phases or not? A density-functional theory study.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2125, doi. 10.1002/jcc.20983
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Electron localizability for hexagonal element structures.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2161, doi. 10.1002/jcc.20985
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A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)<sub>2</sub>.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2220, doi. 10.1002/jcc.20987
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Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of Zintl phases related to arsenic.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2144, doi. 10.1002/jcc.20989
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Cohesive properties of CeN and LaN from first principles.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2107, doi. 10.1002/jcc.20991
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Ab initio simulation of the IR spectra of pyrope, grossular, and andradite.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2268, doi. 10.1002/jcc.20993
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Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2295, doi. 10.1002/jcc.20997
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Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2187, doi. 10.1002/jcc.21011
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Transition metal dimers as potential molecular magnets: A challenge to computational chemistry.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2210, doi. 10.1002/jcc.21012
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Analysis of electronic structures and chemical bonding of metal-rich compounds. I. Density functional study of Pt metal, LiPt<sub>2</sub>, LiPt, and Li<sub>2</sub>Pt.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2154, doi. 10.1002/jcc.21020
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A first-principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2079, doi. 10.1002/jcc.21023
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DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2279, doi. 10.1002/jcc.21028
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High-precision calculation of Hartree-Fock energy of crystals.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2098, doi. 10.1002/jcc.21033
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Dispersion in the Mott insulator UO<sub>2</sub>: A comparison of photoemission spectroscopy and screened hybrid density functional theory.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2288, doi. 10.1002/jcc.21036
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First-principles lattice dynamics calculations of the phase boundary between β-Si<sub>3</sub>N<sub>4</sub> and γ-Si<sub>3</sub>N<sub>4</sub> at elevated temperatures and pressures.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2255, doi. 10.1002/jcc.21038
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Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: An ab initio study.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2302, doi. 10.1002/jcc.21043
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Relation between chemical bonding and exchange coupling approaches to the description of ordering in itinerant magnets.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2177, doi. 10.1002/jcc.21045
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Nature of Stoner condition for metallic ferromagnetism.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2172, doi. 10.1002/jcc.21046
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Zinc oxide: A case study in contemporary computational solid state chemistry.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2234, doi. 10.1002/jcc.21051
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Ab-initio simulations of materials using VASP: Density-functional theory and beyond.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2044, doi. 10.1002/jcc.21057
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Foreword.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2039, doi. 10.1002/jcc.21067
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Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2088, doi. 10.1002/jcc.21069
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