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There are 21383 results for: content related to: Instability in chemical bonds. II. Theoretical studies of exchange-coupled open-shell systems

  1. Applications of Post-Hartree—Fock Methods: A Tutorial

    Reviews in Computational Chemistry, Volume 5

    Rodney J. Bartlett, John F. Stanton, Pages: 65–169, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125823.ch2

  2. Calculations on Open-Shell Molecules: A Beginner's Guide

    Reviews in Computational Chemistry, Volume 13

    Thomas Bally, Weston Thatcher Borden, Pages: 1–97, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125908.ch1

  3. Half-projected Hartree–Fock natural orbitals for defining CASSCF active spaces

    International Journal of Quantum Chemistry

    Volume 45, Issue 2, 1993, Pages: 133–166, Richard G. A. Bone and Péter Pulay

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560450203

  4. Unrestricted Hartree–Fock theory and its applications to molecules and chemical reactions

    International Journal of Quantum Chemistry

    Volume 20, Issue 5, November 1981, Pages: 955–1065, Hideo Fukutome

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560200502

  5. Comparison of UHF and PHF methods for hyperfine structure calculations

    International Journal of Quantum Chemistry

    Volume 15, Issue 1, January 1979, Pages: 97–107, Sten Lunell

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560150110

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    Theoretical study on electronic structures of oxygenated dipoles and mechanisms of ozonolysis reactions

    Electronic Journal of Theoretical Chemistry

    Volume 2, Issue 1, 1997, Pages: 236–252, Y. Yoshioka, D. Yamaki, S. Kubo, M. Nishino, K. Yamaguchi, K. Mizuno and I. Saito

    Article first published online : 15 MAR 2001, DOI: 10.1002/ejtc.52

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    Theoretical study on rotational barriers of 1,3-dipoles and mechanisms of 1,3-dipolar reactions

    Electronic Journal of Theoretical Chemistry

    Volume 2, Issue 1, 1997, Pages: 218–235, Y. Yoshioka, D. Yamaki, S. Kiribayashi, T. Tsunesada, M. Nishino, K. Yamaguchi, K. Mizuno and I. Saito

    Article first published online : 15 MAR 2001, DOI: 10.1002/ejtc.51

  8. A Critical Assessment of Coupled Cluster Method in Quantum Chemistry

    Advances in Chemical Physics, Volume 110

    Josef Paldus, Xiangzhu Li, Pages: 1–175, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141694.ch1

  9. Unrestricted-Hartree–Fock wave functions approximating low-lying covalent states of ring π systems

    International Journal of Quantum Chemistry

    Volume 22, Issue 2, August 1982, Pages: 397–414, Katsufumi Hashimoto

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560220215

  10. Vertical velocities at Platteville, Colorado: An intercomparison of simultaneous measurements by the VHF and UHF profilers

    Radio Science

    Volume 30, Issue 4, July-August 1995, Pages: 1027–1042, J. R. McAfee, K. S. Gage, R. G. Strauch

    Article first published online : 7 DEC 2012, DOI: 10.1029/95RS00646

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    Measurements of melting layer attenuation at X-band frequencies

    Radio Science

    Volume 32, Issue 3, May-June 1997, Pages: 943–955, Aldo Bellon, Isztar Zawadzki, Frédéric Fabry

    Article first published online : 7 DEC 2012, DOI: 10.1029/97RS00492

  12. Spin-projected EHF method. IV. Comparison of potential curves given by different one-electron methods

    International Journal of Quantum Chemistry

    Volume 14, Issue 1, July 1978, Pages: 29–38, I. Mayer

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560140104

  13. An examination of the electronic structure and spectroscopy of high- and low-spin model ferredoxin via several SCF and CI techniques

    International Journal of Quantum Chemistry

    Volume 63, Issue 3, 1997, Pages: 781–795, Marshall G. Cory, Krassimir K. Stavrev and Michael C. Zerner

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)63:3<781::AID-QUA18>3.0.CO;2-7

  14. The relationship between the unrestricted and projected Hartree–Fock methods in a simple three-electron model system

    International Journal of Quantum Chemistry

    Volume 13, Issue 1, January 1978, Pages: 41–65, J. Paldus, J. Čížk and A. Laforgue

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560130105

  15. Ab initio study of the inversion barrier in NF3+

    International Journal of Quantum Chemistry

    Volume 50, Issue 2, 5 April 1994, Pages: 151–160, T. L. Wetzel, R. Shorrosh and R. F. Borkman

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560500207

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    MRI at 7 tesla and above: Demonstrated and potential capabilities

    Journal of Magnetic Resonance Imaging

    Volume 41, Issue 1, January 2015, Pages: 13–33, Oliver Kraff, Anja Fischer, Armin M. Nagel, Christoph Mönninghoff and Mark E. Ladd

    Article first published online : 30 JAN 2014, DOI: 10.1002/jmri.24573

  17. W(h)ither human cardiac and body magnetic resonance at ultrahigh fields? technical advances, practical considerations, applications, and clinical opportunities

    NMR in Biomedicine

    Thoralf Niendorf, Katharina Paul, Celal Oezerdem, Andreas Graessl, Sabrina Klix, Till Huelnhagen, Fabian Hezel, Jan Rieger, Helmar Waiczies, Jens Frahm, Armin M. Nagel, Eva Oberacker and Lukas Winter

    Article first published online : 23 FEB 2015, DOI: 10.1002/nbm.3268

  18. Unusual features in high statistics radar meteor studies at EISCAT

    Monthly Notices of the Royal Astronomical Society

    Volume 401, Issue 2, January 2010, Pages: 1069–1079, Noah Brosch, Ingemar Häggström, Asta Pellinen-Wannberg and Assar Westman

    Article first published online : 30 NOV 2009, DOI: 10.1111/j.1365-2966.2009.15695.x

  19. A comparison of different DODS methods when the number of electrons increases

    International Journal of Quantum Chemistry

    Volume 10, Issue 6, November 1976, Pages: 961–966, I. Mayer and M. Kertész

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560100606

  20. A semiempirical investigation of interelectronic exchange coupling in bisected poly(1,4-phenylene) polycation model systems

    International Journal of Quantum Chemistry

    Volume 44, Issue 5, 5 November 1992, Pages: 785–794, Paul M. Lahti

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560440509