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There are 5619 results for: content related to: Spin in density-functional theory

  1. Finite Element Methods for Elasticity with Error-controlled Discretization and Model Adaptivity

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    Encyclopedia of Computational Mechanics

    Erwin Stein and Marcus Rüter

    Published Online : 15 OCT 2007, DOI: 10.1002/9780470091357.ecm025.pub2

  2. 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

  3. Nonsingular constraints in time-dependent variational principle for parametrized wave functions

    International Journal of Quantum Chemistry

    Volume 113, Issue 2, 15 January 2013, Pages: 161–170, Katsuhisa Ohta

    Version of Record online : 20 SEP 2012, DOI: 10.1002/qua.24325

  4. 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

  5. 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

  6. 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

  7. Convergence depth control for interior point methods

    AIChE Journal

    Volume 56, Issue 12, December 2010, Pages: 3146–3161, Weifeng Chen, Zhijiang Shao, Kexin Wang, Xi Chen and Lorenz T. Biegler

    Version of Record online : 11 NOV 2010, DOI: 10.1002/aic.12225

  8. Local Hartree–Fock orbitals using a three-level optimization strategy for the energy

    Journal of Computational Chemistry

    Volume 34, Issue 15, 5 June 2013, Pages: 1311–1320, Ida-Marie Høyvik, Branislav Jansik, Kasper Kristensen and Poul Jørgensen

    Version of Record online : 1 MAR 2013, DOI: 10.1002/jcc.23256

  9. 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

  10. 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

  11. 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

  12. Gradient Theory

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    Encyclopedia of Computational Chemistry

    Trygve Helgaker

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.caa007s

  13. Support-vector modeling of electromechanical coupling for microwave filter tuning

    International Journal of RF and Microwave Computer-Aided Engineering

    Volume 23, Issue 1, January 2013, Pages: 127–139, Jinzhu Zhou, Baoyan Duan and Jin Huang

    Version of Record online : 12 OCT 2012, DOI: 10.1002/mmce.20683

  14. General Micromagnetic Theory

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    Handbook of Magnetism and Advanced Magnetic Materials

    Helmut Kronmüller

    Published Online : 15 DEC 2007, DOI: 10.1002/9780470022184.hmm201

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    Observation and calculation of vibrational circular birefringence: A new form of vibrational optical activity

    Chirality

    Volume 21, Issue 1E, 2009, Pages: E277–E286, Rosina A. Lombardi and Laurence A. Nafie

    Version of Record online : 23 DEC 2009, DOI: 10.1002/chir.20816

  16. Paramerism and reliable parameric correction

    Color Research & Application

    Volume 36, Issue 6, December 2011, Pages: 437–448, Shahram Peyvandi and Seyed Hossein Amirshahi

    Version of Record online : 12 NOV 2010, DOI: 10.1002/col.20642

  17. Molecular Magnetic Properties

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    Encyclopedia of Computational Chemistry

    Paolo Lazzeretti

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.cma029

  18. You have full text access to this OnlineOpen article
    CFD modeling of binary-fluidized suspensions and investigation of role of particle–particle drag on mixing and segregation

    AIChE Journal

    Volume 53, Issue 8, August 2007, Pages: 1924–1940, Olumuyiwa Owoyemi, Luca Mazzei and Paola Lettieri

    Version of Record online : 20 JUN 2007, DOI: 10.1002/aic.11227

  19. Integrating data-based modeling and nonlinear control tools for batch process control

    AIChE Journal

    Volume 58, Issue 7, July 2012, Pages: 2105–2119, Siam Aumi and Prashant Mhaskar

    Version of Record online : 8 AUG 2011, DOI: 10.1002/aic.12720

  20. 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