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There are 9602 results for: content related to: Electronic properties of the low-lying spin states of dimethylnitrosamine coordinated to Fe(III) heme models: An ab initio study

  1. Open-shell systems investigated with Monte Carlo configuration interaction

    International Journal of Quantum Chemistry

    Volume 116, Issue 23, December 5, 2016, Pages: 1772–1782, J. P. Coe and M. J. Paterson

    Version of Record online : 9 AUG 2016, DOI: 10.1002/qua.25222

  2. You have full text access to this OnlineOpen article
    Theory and calculation for the electronic coupling in excitation energy transfer

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 102–115, Zhi-Qiang You and Chao-Ping Hsu

    Version of Record online : 7 AUG 2013, DOI: 10.1002/qua.24528

  3. You have free access to this content
    Quantum chemistry and its “ages”

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 963–982, Cleanthes A. Nicolaides

    Version of Record online : 24 FEB 2014, DOI: 10.1002/qua.24640

  4. Analytic Derivative Methods in Molecular Electronic Structure Theory: A New Dimension to Quantum Chemistry and its Applications to Spectroscopy

    Standard Article

    Handbook of High-resolution Spectroscopy

    Yukio Yamaguchi and Henry F. Schaefer

    Published Online : 15 SEP 2011, DOI: 10.1002/9780470749593.hrs006

  5. Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. I. Li2, Be2, B2, and C2

    Journal of Computational Chemistry

    Volume 31, Issue 7, May 2010, Pages: 1504–1519, Viktor Bezugly, Pawel Wielgus, Miroslav Kohout and Frank R. Wagner

    Version of Record online : 17 DEC 2009, DOI: 10.1002/jcc.21437

  6. Spin Contamination

    Standard Article

    Encyclopedia of Computational Chemistry

    H. Bernhard Schlegel

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.csa020

  7. A road to a multiconfigurational ensemble density functional theory without ghost interactions

    International Journal of Quantum Chemistry

    Volume 116, Issue 11, June 5, 2016, Pages: 880–889, Ewa Pastorczak and Katarzyna Pernal

    Version of Record online : 19 FEB 2016, DOI: 10.1002/qua.25107

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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

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    Orbital entanglement in quantum chemistry

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1289–1295, Katharina Boguslawski and Paweł Tecmer

    Version of Record online : 13 DEC 2014, DOI: 10.1002/qua.24832

    Corrected by:

    ERRATUM: Erratum: Orbital entanglement in quantum chemistry

    Version of Record online: 30 AUG 2017

  10. Surface Chemical Bond

    Standard Article

    Encyclopedia of Computational Chemistry

    Paul S. Bagus and Francesc Illas

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.csa031

  11. Electron localizability indicators ELI and ELIA: The case of highly correlated wavefunctions for the argon atom

    Journal of Computational Chemistry

    Volume 29, Issue 8, June 2008, Pages: 1198–1207, Viktor Bezugly, Pawel Wielgus, Frank R. Wagner, Miroslav Kohout and Yuri Grin

    Version of Record online : 10 DEC 2007, DOI: 10.1002/jcc.20875

  12. Depurated inversion method for orbital-specific exchange potentials

    International Journal of Quantum Chemistry

    Volume 116, Issue 24, December 15, 2016, Pages: 1882–1890, Alejandra M. P. Mendez, Darío M. Mitnik and Jorge E. Miraglia

    Version of Record online : 22 SEP 2016, DOI: 10.1002/qua.25295

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    Basics of the spin Hamiltonian formalism

    International Journal of Quantum Chemistry

    Volume 114, Issue 22, November 15, 2014, Pages: 1495–1512, Mohammad Mostafanejad

    Version of Record online : 18 JUN 2014, DOI: 10.1002/qua.24721

  14. Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2

    Journal of Computational Chemistry

    Volume 31, Issue 12, September 2010, Pages: 2273–2285, Viktor Bezugly, Pawel Wielgus, Miroslav Kohout and Frank R. Wagner

    Version of Record online : 25 MAR 2010, DOI: 10.1002/jcc.21519

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    Invariance of molecular response properties under a coordinate translation

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1364–1392, Paolo Lazzeretti

    Version of Record online : 14 MAR 2014, DOI: 10.1002/qua.24662

  16. A benchmark quantum Monte Carlo study of the ground state chromium dimer

    International Journal of Quantum Chemistry

    Volume 112, Issue 5, 5 March 2012, Pages: 1243–1255, Kenta Hongo and Ryo Maezono

    Version of Record online : 31 MAY 2011, DOI: 10.1002/qua.23113

  17. Comparison between the performances of the spin-projected Hartree–Fock, generalized valence-bond, and spin-coupled approaches

    International Journal of Quantum Chemistry

    Volume 109, Issue 11, 2009, Pages: 2447–2455, Peter B. Karadakov and David L. Cooper

    Version of Record online : 14 APR 2009, DOI: 10.1002/qua.22004

  18. State- and property-specific quantum chemistry: Basic characteristics, and sample applications to atomic, molecular, and metallic ground and excited states of beryllium

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3347–3361, Cleanthes A. Nicolaides

    Version of Record online : 25 APR 2011, DOI: 10.1002/qua.23106

  19. An extensive study of transformation of the diatomics Hamiltonian operator from laboratory- to body-fixed frame

    International Journal of Quantum Chemistry

    Volume 115, Issue 8, April 15, 2015, Pages: 510–522, Reza Islampour and Mahsasadat Miralinaghi

    Version of Record online : 21 FEB 2015, DOI: 10.1002/qua.24881

  20. Low entanglement wavefunctions

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 6, November/December 2012, Pages: 907–920, Garnet Kin-Lic Chan

    Version of Record online : 25 MAY 2012, DOI: 10.1002/wcms.1095