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There are 7839666 results for: content related to: Correlation effects in the electronic and structural properties of Cr 2 AlC

  1. The Theoretical Machinery at Work

    Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others

    Richard Dronskowski, Pages: 165–264, 2007

    Published Online : 5 NOV 2007, DOI: 10.1002/9783527612277.ch3

  2. Laplacian-based models for the exchange energy

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3796–3806, A. C. Cancio, Chris E. Wagner and Shaun A. Wood

    Version of Record online : 26 JUN 2012, DOI: 10.1002/qua.24230

  3. Ab-initio simulations of materials using VASP: Density-functional theory and beyond

    Journal of Computational Chemistry

    Volume 29, Issue 13, October 2008, Pages: 2044–2078, Jürgen Hafner

    Version of Record online : 11 JUL 2008, DOI: 10.1002/jcc.21057

  4. Polar Surface Energies of Iono-Covalent Materials: Implications of a Charge-Transfer Model Tested on Li2FeSiO4 Surfaces


    Volume 15, Issue 10, July 21, 2014, Pages: 2058–2069, Nicolas G. Hörmann and Prof. Dr. Axel Groß

    Version of Record online : 27 MAY 2014, DOI: 10.1002/cphc.201400012

  5. Elastic moduli of advanced orthorhombic binary and ternary metal (V, Ta, Nb) nitrides with the U2S3 structure

    physica status solidi (b)

    Volume 249, Issue 5, May 2012, Pages: 1020–1026, Esther Nkiruka Orisakwe, Vinit Sharma and John E. Lowther

    Version of Record online : 1 FEB 2012, DOI: 10.1002/pssb.201147333

  6. Density Functional Characterization of the Electronic Structure and Visible-Light Absorption of Cr-Doped Anatase TiO2


    Volume 10, Issue 13, September 14, 2009, Pages: 2327–2333, Kesong Yang, Ying Dai and Baibiao Huang

    Version of Record online : 30 JUN 2009, DOI: 10.1002/cphc.200900188

  7. You have free access to this content
    Thermodynamic properties of MgSiO3 majorite and phase transitions near 660 km depth in MgSiO3 and Mg2SiO4: A first principles study

    Journal of Geophysical Research: Solid Earth (1978–2012)

    Volume 116, Issue B2, February 2011, Yonggang G. Yu, Renata M. Wentzcovitch, Victor L. Vinograd and Ross J. Angel

    Version of Record online : 25 FEB 2011, DOI: 10.1029/2010JB007912

  8. Extension of the LAP functional to include parallel spin correlation

    International Journal of Quantum Chemistry

    Volume 64, Issue 4, 1997, Pages: 427–446, E. I. Proynov, S. Sirois and D. R. Salahub

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)64:4<427::AID-QUA5>3.0.CO;2-Y

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    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 14–49, Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

    Version of Record online : 26 JUL 2013, DOI: 10.1002/qua.24521

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    Molecular Basis for Autoregulatory Interaction Between GAE Domain and Hinge Region of GGA1


    Volume 8, Issue 7, July 2007, Pages: 904–913, Michio Inoue, Tomoo Shiba, Kentaro Ihara, Yusuke Yamada, Satoshi Hirano, Hironari Kamikubo, Mikio Kataoka, Masato Kawasaki, Ryuichi Kato, Kazuhisa Nakayama and Soichi Wakatsuki

    Version of Record online : 16 MAY 2007, DOI: 10.1111/j.1600-0854.2007.00577.x

  11. Electrospray ionization mass spectrometry probing of binding affinity of berbamine, a flexible cyclic alkaloid from traditional Chinese medicine, with G-quadruplex DNA

    Rapid Communications in Mass Spectrometry

    Volume 28, Issue 1, 15 January 2014, Pages: 143–147, Wei Tan, Jiang Zhou and Gu Yuan

    Version of Record online : 21 NOV 2013, DOI: 10.1002/rcm.6763

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    Electronic structure of defects and doping in ZnO: Oxygen vacancy and nitrogen doping

    physica status solidi (b)

    Volume 250, Issue 10, October 2013, Pages: 2091–2101, Adisak Boonchun and Walter R. L. Lambrecht

    Version of Record online : 14 AUG 2013, DOI: 10.1002/pssb.201300010

  13. Electronic structure of francium

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2070–2077, Alexander P. Koufos and Dimitrios A. Papaconstantopoulos

    Version of Record online : 13 MAY 2013, DOI: 10.1002/qua.24466

  14. A theoretical study of rare-gas diatomic molecules with the generalized-gradient approximation to density functional theory

    International Journal of Quantum Chemistry

    Volume 69, Issue 4, 1998, Pages: 619–627, David C. Patton and Mark R. Pederson

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)69:4<619::AID-QUA20>3.0.CO;2-T

  15. The gga-let-7 family post-transcriptionally regulates TGFBR1 and LIN28B during the differentiation process in early chick development

    Molecular Reproduction and Development

    Volume 82, Issue 12, December 2015, Pages: 967–975, Sang In Lee, Mi-hyang Jeon, Jeom Sun Kim, Ik-Soo Jeon and Sung June Byun

    Version of Record online : 23 NOV 2015, DOI: 10.1002/mrd.22575

  16. A predicted microsatellite map of the passerine genome based on chicken–passerine sequence similarity

    Molecular Ecology


    Version of Record online : 4 APR 2006, DOI: 10.1111/j.1365-294X.2006.02803.x

  17. Interaction of M[BOND]Sn (M[DOUBLE BOND]Ru, Rh, Pd) dimers with CH2 and CF2: A density functional study

    International Journal of Quantum Chemistry

    Volume 95, Issue 2, 2003, Pages: 164–176, Eder Severino Xavier and Hélio Anderson Duarte

    Version of Record online : 26 JUN 2003, DOI: 10.1002/qua.10668


    Ecological Applications

    Volume 18, Issue 3, April 2008, Pages: 577–589, John Boulanger, Katherine C. Kendall, Jeffrey B. Stetz, David A. Roon, Lisette P. Waits and David Paetkau

    Version of Record online : 1 APR 2008, DOI: 10.1890/06-1941.1

  19. Electronic structure of materials under pressure

    International Journal of Quantum Chemistry

    Volume 77, Issue 5, 2000, Pages: 880–894, N. E. Christensen and D. L. Novikov

    Version of Record online : 15 MAR 2000, DOI: 10.1002/(SICI)1097-461X(2000)77:5<880::AID-QUA9>3.0.CO;2-2

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    Divalent interaction of the GGAs with the Rabaptin-5–Rabex-5 complex

    The EMBO Journal

    Volume 22, Issue 1, January 2, 2003, Pages: 78–88, Rafael Mattera, Cecilia N. Arighi, Robert Lodge, Marino Zerial and Juan S. Bonifacino

    Version of Record online : 2 JAN 2003, DOI: 10.1093/emboj/cdg015