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There are 19326 results for: content related to: CaCuO 2 antiferromagnetism using shallow well added solely to atomic potential for generating O 2− basis set of periodic molecular orbitals with consideration of coulomb potential in solid in an LDA

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    Spin in density-functional theory

    International Journal of Quantum Chemistry

    Volume 112, Issue 23, 5 December 2012, Pages: 3661–3684, Christoph R. Jacob and Markus Reiher

    Version of Record online : 22 AUG 2012, DOI: 10.1002/qua.24309

  2. Discrepancy in the near-solute electric dipole moment calculated from the electric field

    Journal of Computational Chemistry

    Volume 32, Issue 13, October 2011, Pages: 2783–2799, Pei-Kun Yang

    Version of Record online : 30 JUN 2011, DOI: 10.1002/jcc.21858

  3. Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density

    Journal of Computational Chemistry

    Volume 32, Issue 16, December 2011, Pages: 3485–3496, Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier and Paul W. Ayers

    Version of Record online : 15 SEP 2011, DOI: 10.1002/jcc.21933

  4. Current–density functional theory for a superconductor

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 709–714, Katsuhiko Higuchi, Kazuki Koide, Tatsuya Imanishi and Masahiko Higuchi

    Version of Record online : 16 MAR 2012, DOI: 10.1002/qua.24054

  5. Embedding and atomic orbitals hybridization

    International Journal of Quantum Chemistry

    Volume 111, Issue 11, September 2011, Pages: 2602–2619, I. V. Abarenkov, M. A. Boyko and P. V. Sushko

    Version of Record online : 31 AUG 2010, DOI: 10.1002/qua.22820

  6. GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives

    International Journal of Quantum Chemistry

    Volume 111, Issue 4, 15 March 2011, Pages: 858–872, Bin Gao, Andreas J. Thorvaldsen and Kenneth Ruud

    Version of Record online : 31 AUG 2010, DOI: 10.1002/qua.22886

  7. Combination of molecular dynamics method and 3D-RISM theory for conformational sampling of large flexible molecules in solution

    Journal of Computational Chemistry

    Volume 29, Issue 6, 30 April 2008, Pages: 871–882, Tatsuhiko Miyata and Fumio Hirata

    Version of Record online : 26 OCT 2007, DOI: 10.1002/jcc.20844

  8. Detection and localization of hippocampal activity using beamformers with MEG: A detailed investigation using simulations and empirical data

    Human Brain Mapping

    Volume 32, Issue 5, May 2011, Pages: 812–827, Maher A. Quraan, Sandra N. Moses, Yuwen Hung, Travis Mills and Margot J. Taylor

    Version of Record online : 2 JUN 2010, DOI: 10.1002/hbm.21068

  9. Impurity hamiltonian for transition metal complexes based on the exact exchange for correlated electrons hybrid functional

    International Journal of Quantum Chemistry

    Volume 112, Issue 15, 5 August 2012, Pages: 2691–2700, Mykhaylo Krykunov

    Version of Record online : 29 DEC 2011, DOI: 10.1002/qua.23283

  10. Magnetic neutron scattering anti-Bragg solution

    International Journal of Quantum Chemistry

    Volume 111, Issue 11, September 2011, Pages: 2579–2591, Serge N. Zagoulaev

    Version of Record online : 31 AUG 2010, DOI: 10.1002/qua.22706

  11. Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation

    Journal of Computational Chemistry

    Volume 30, Issue 11, August 2009, Pages: 1664–1679, Clara D. Christ and Wilfred F. Van Gunsteren

    Version of Record online : 5 JUN 2009, DOI: 10.1002/jcc.21325

  12. Two tube models of rubber elasticity

    Journal of Polymer Science Part B: Polymer Physics

    Volume 44, Issue 18, 15 September 2006, Pages: 2679–2697, W. L. Vandoolaeghe, S. Kutter and E. M. Terentjev

    Version of Record online : 10 AUG 2006, DOI: 10.1002/polb.20900

  13. Practical implementation of order parameter calculation for directed assembly of block copolymer thin films

    Journal of Polymer Science Part B: Polymer Physics

    Volume 48, Issue 24, 15 December 2010, Pages: 2589–2603, Chi-Chun Liu, Gordon S. W. Craig, Huiman Kang, Ricardo Ruiz, Paul F. Nealey and Nicola J. Ferrier

    Version of Record online : 2 SEP 2010, DOI: 10.1002/polb.22114

  14. Strategies to model the near-solute solvent molecular density/polarization

    Journal of Computational Chemistry

    Volume 30, Issue 5, 15 April 2009, Pages: 700–709, Pei-Kun Yang and Carmay Lim

    Version of Record online : 18 AUG 2008, DOI: 10.1002/jcc.21089

  15. Long-range analysis of density fitting in extended systems

    International Journal of Quantum Chemistry

    Volume 108, Issue 9, 2008, Pages: 1518–1527, Štefan Varga

    Version of Record online : 7 APR 2008, DOI: 10.1002/qua.21682

  16. Path integral approach to the calculation of reaction rates for a reaction coordinate coupled to a dual harmonic bath

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 306–315, Yonggang Yang and Oliver Kühn

    Version of Record online : 23 FEB 2012, DOI: 10.1002/qua.24013

  17. Equilibrium statistics of weakly slip-linked Gaussian polymer chains

    Journal of Polymer Science Part B: Polymer Physics

    Volume 49, Issue 13, 1 July 2011, Pages: 966–977, Takashi Uneyama and Kazushi Horio

    Version of Record online : 16 MAY 2011, DOI: 10.1002/polb.22267

  18. Electron localization and the second moment of the exchange hole

    International Journal of Quantum Chemistry

    Volume 109, Issue 11, 2009, Pages: 2340–2347, J. G. Ángyán

    Version of Record online : 16 APR 2009, DOI: 10.1002/qua.22223

  19. SIDEpro: A novel machine learning approach for the fast and accurate prediction of side-chain conformations

    Proteins: Structure, Function, and Bioinformatics

    Volume 80, Issue 1, January 2012, Pages: 142–153, Ken Nagata, Arlo Randall and Pierre Baldi

    Version of Record online : 9 NOV 2011, DOI: 10.1002/prot.23170

  20. Spin structure of the first order reduced density matrix and spin-polarized states

    International Journal of Quantum Chemistry

    Volume 108, Issue 14, 2008, Pages: 2657–2665, I. V. Abarenkov and S. N. Zagoulaev

    Version of Record online : 11 JUL 2008, DOI: 10.1002/qua.21694