Journal of Computational Chemistry

Copyright © 2012 Wiley Periodicals, Inc., A Wiley Company

Cover image for Journal of Computational Chemistry

Special Issue: Computational Solid State Chemistry

October 2008

Volume 29, Issue 13

Pages 2039–2310

  1. Foreword

    1. Top of page
    2. Foreword
    1. Foreword (pages 2039–2043)

      Richard Dronskowski and Gernot Frenking

      Article first published online: 17 JUL 2008 | DOI: 10.1002/jcc.21067

    1. Ab-initio simulations of materials using VASP: Density-functional theory and beyond (pages 2044–2078)

      Jürgen Hafner

      Article first published online: 11 JUL 2008 | DOI: 10.1002/jcc.21057

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    2. A first-principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations (pages 2079–2087)

      R. A. Evarestov, A. V. Bandura, M. V. Losev, E. A. Kotomin, Yu. F. Zhukovskii and D. Bocharov

      Article first published online: 21 MAY 2008 | DOI: 10.1002/jcc.21023

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    3. Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory (pages 2088–2097)

      Torsten Kerber, Marek Sierka and Joachim Sauer

      Article first published online: 15 JUL 2008 | DOI: 10.1002/jcc.21069

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    4. High-precision calculation of Hartree-Fock energy of crystals (pages 2098–2106)

      M. J. Gillan, D. Alfè, S. de Gironcoli and F. R. Manby

      Article first published online: 5 JUN 2008 | DOI: 10.1002/jcc.21033

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    5. Cohesive properties of CeN and LaN from first principles (pages 2107–2112)

      Elena Voloshina and Beate Paulus

      Article first published online: 12 MAY 2008 | DOI: 10.1002/jcc.20991

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    6. Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications (pages 2113–2124)

      Cesare Pisani, Lorenzo Maschio, Silvia Casassa, Migen Halo, Martin Schütz and Denis Usvyat

      Article first published online: 12 MAY 2008 | DOI: 10.1002/jcc.20975

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    7. Are Ba11Cd6Sb12 and Sr11Cd6Sb12 Zintl phases or not? A density-functional theory study (pages 2125–2133)

      Sheng-Qing Xia and Svilen Bobev

      Article first published online: 23 APR 2008 | DOI: 10.1002/jcc.20983

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    8. Unusual Sb–Sb bonding in high temperature thermoelectric materials (pages 2134–2143)

      Jianxiao Xu and Holger Kleinke

      Article first published online: 23 APR 2008 | DOI: 10.1002/jcc.20950

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    9. Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of Zintl phases related to arsenic (pages 2144–2153)

      Pere Alemany, Miquel Llunell and Enric Canadell

      Article first published online: 12 MAY 2008 | DOI: 10.1002/jcc.20989

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    10. Analysis of electronic structures and chemical bonding of metal-rich compounds. I. Density functional study of Pt metal, LiPt2, LiPt, and Li2Pt (pages 2154–2160)

      Changhoon Lee, Myung-Hwan Whangbo and Jürgen Köhler

      Article first published online: 16 MAY 2008 | DOI: 10.1002/jcc.21020

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    11. Electron localizability for hexagonal element structures (pages 2161–2171)

      A. I. Baranov and M. Kohout

      Article first published online: 23 APR 2008 | DOI: 10.1002/jcc.20985

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    12. Nature of Stoner condition for metallic ferromagnetism (pages 2172–2176)

      Dong-Kyun Seo and Sang-Hwan Kim

      Article first published online: 19 JUN 2008 | DOI: 10.1002/jcc.21046

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    13. Relation between chemical bonding and exchange coupling approaches to the description of ordering in itinerant magnets (pages 2177–2186)

      German D. Samolyuk and Gordon J. Miller

      Article first published online: 19 JUN 2008 | DOI: 10.1002/jcc.21045

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    14. Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems (pages 2187–2209)

      Dadi Dai, Hongjun Xiang and Myung-Hwan Whangbo

      Article first published online: 16 MAY 2008 | DOI: 10.1002/jcc.21011

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    15. Transition metal dimers as potential molecular magnets: A challenge to computational chemistry (pages 2210–2219)

      Daniel Fritsch, Klaus Koepernik, Manuel Richter and Helmut Eschrig

      Article first published online: 13 MAY 2008 | DOI: 10.1002/jcc.21012

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    16. A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2 (pages 2220–2233)

      Anderi L. Tchougréeff and Richard Dronskowski

      Article first published online: 1 MAY 2008 | DOI: 10.1002/jcc.20987

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    17. Zinc oxide: A case study in contemporary computational solid state chemistry (pages 2234–2249)

      C. Richard A. Catlow, Samuel A. French, Alexey A. Sokol, Abdullah A. Al-Sunaidi and Scott M. Woodley

      Article first published online: 15 JUL 2008 | DOI: 10.1002/jcc.21051

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    18. Influence of intrinsic defects on the properties of zinc oxide (pages 2250–2254)

      Karl Jug and Viatcheslav A. Tikhomirov

      Article first published online: 12 MAY 2008 | DOI: 10.1002/jcc.20978

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    19. First-principles lattice dynamics calculations of the phase boundary between β-Si3N4 and γ-Si3N4 at elevated temperatures and pressures (pages 2255–2259)

      Atsushi Togo and Peter Kroll

      Article first published online: 11 JUN 2008 | DOI: 10.1002/jcc.21038

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    20. First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides ABO2N (A = Ca, Sr, Ba; B = Ta, Nb) (pages 2260–2267)

      Holger Wolff and Richard Dronskowski

      Article first published online: 12 FEB 2008 | DOI: 10.1002/jcc.20895

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    21. Ab initio simulation of the IR spectra of pyrope, grossular, and andradite (pages 2268–2278)

      C. M. Zicovich-Wilson, F. J. Torres, F. Pascale, L. Valenzano, R. Orlando and R. Dovesi

      Article first published online: 8 JUL 2008 | DOI: 10.1002/jcc.20993

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    22. DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry (pages 2279–2287)

      Jerome Cuny, Sabri Messaoudi, Veronique Alonzo, Eric Furet, Jean-François Halet, Eric Le Fur, Sharon E. Ashbrook, Chris J. Pickard, Regis Gautier and Laurent Le Polles

      Article first published online: 11 JUN 2008 | DOI: 10.1002/jcc.21028

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    23. Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory (pages 2288–2294)

      Lindsay E. Roy, Tomasz Durakiewicz, Richard L. Martin, Juan E. Peralta, Gustavo E. Scuseria, Cliff G. Olson, John J. Joyce and Ela Guziewicz

      Article first published online: 9 JUL 2008 | DOI: 10.1002/jcc.21036

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    24. Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations (pages 2295–2301)

      Florian Janetzko, Thomas Bredow, Gerald Geudtner and Andreas M. Köster

      Article first published online: 13 MAY 2008 | DOI: 10.1002/jcc.20997

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    25. Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: An ab initio study (pages 2302–2310)

      Ilka Hegemann, Andreas Schwaebe and Karin Fink

      Article first published online: 11 JUN 2008 | DOI: 10.1002/jcc.21043

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