Search Results

There are 18951 results for: content related to: Instability in chemical bonds. II. Theoretical studies of exchange-coupled open-shell systems

  1. 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

  2. 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

  3. Symmetry breaking and electron correlation in O2, O2, and O2+: A comparison of coupled cluster and quadratic configuration interaction approaches

    International Journal of Quantum Chemistry

    Volume 58, Issue 1, 1996, Pages: 29–39, Charu A. Chandrasekher, K. S. Griffith and Gregory I. Gellene

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)58:1<29::AID-QUA4>3.0.CO;2-#

  4. 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

  5. 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

  6. 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

  7. Computational convergence of electronic structure calculations of transition metal ligand complexes

    Journal of Computational Chemistry

    Volume 14, Issue 8, August 1993, Pages: 961–969, Eric Magnusson and Nigel W. Moriarty

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540140811

  8. 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

  9. Theoretical analysis of the energy barriers for the rotational isomerization of the allyl and the 1-cyano-, 1-hydroxy- and 1-cyano-1-hydroxyallyl radicals

    Journal of Physical Organic Chemistry

    Volume 10, Issue 7, July 1997, Pages: 475–483, Daniel J. Pasto

    Article first published online : 4 DEC 1998, DOI: 10.1002/(SICI)1099-1395(199707)10:7<475::AID-POC894>3.0.CO;2-M

  10. 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

  11. 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

  12. Effects of electron correlation and spin projection on rotational barriers of trithiocarbenium ion [C(SH)3]+ and Radical Dication [C(SH)3]⋅,2+

    Journal of Computational Chemistry

    Volume 18, Issue 8, June 1997, Pages: 1023–1035, Rainer Glaser, Grace Shiahuy Chen and Hansjörg Grützmacher

    Article first published online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199706)18:8<1023::AID-JCC6>3.0.CO;2-V

  13. You have free access to this content
    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

  14. 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

  15. 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

  16. 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

  17. You have free access to this content
    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

  18. Effects of spin contamination on estimating bond dissociation energies of polycyclic aromatic hydrocarbons

    International Journal of Quantum Chemistry

    Volume 115, Issue 12, June 15, 2015, Pages: 796–801, Guillaume Blanquart

    Article first published online : 18 MAR 2015, DOI: 10.1002/qua.24904

  19. 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

  20. You have free access to this content
    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