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There are 15523 results for: content related to: Broken symmetry approach and chemical susceptibility of carbon nanotubes

  1. Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores

    International Journal of Quantum Chemistry

    Volume 100, Issue 6, 20 December 2004, Pages: 887–906, M. Shoji, Y. Nishiyama, Y. Maruno, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura and K. Yamaguchi

    Article first published online : 27 AUG 2004, DOI: 10.1002/qua.20286

  2. Correlated one-electron wave functions

    International Journal of Quantum Chemistry

    Volume 104, Issue 3, 2005, Pages: 299–327, B. Weiner and J. V. Ortiz

    Article first published online : 28 APR 2005, DOI: 10.1002/qua.20607

  3. Density functional theory on phase space

    International Journal of Quantum Chemistry

    Volume 112, Issue 4, 5 February 2012, Pages: 1134–1164, Philippe Blanchard, José M. Gracia-Bond7iacute;a and Joseph C. Várilly

    Article first published online : 6 MAY 2011, DOI: 10.1002/qua.23101

  4. Electronic quantum motions in hydrogen molecule ion

    International Journal of Quantum Chemistry

    Volume 111, Issue 12, October 2011, Pages: 2980–2999, Ciann-Dong Yang and Hung-Jen Weng

    Article first published online : 10 JUN 2010, DOI: 10.1002/qua.22608

  5. DFT energy derivatives and their renormalization in molecular vibrations

    International Journal of Quantum Chemistry

    Volume 101, Issue 6, 2005, Pages: 703–713, Piotr Ordon and Ludwik Komorowski

    Article first published online : 1 NOV 2004, DOI: 10.1002/qua.20327

  6. Quantum analogue of the Kolmogorov–Arnold–Moser transition in different quantum anharmonic oscillators

    International Journal of Quantum Chemistry

    Volume 100, Issue 3, 2004, Pages: 254–276, P. K. Chattaraj, B. Maiti and S. Sengupta

    Article first published online : 30 JUL 2004, DOI: 10.1002/qua.20161

  7. New index functions for storing Gaunt coefficients

    International Journal of Quantum Chemistry

    Volume 107, Issue 12, 2007, Pages: 2186–2196, Didier Pinchon and Philip E. Hoggan

    Article first published online : 17 APR 2007, DOI: 10.1002/qua.21337

  8. Density of electron states in crystalline systems calculated in the presence and absence of the magnetic field

    International Journal of Quantum Chemistry

    Volume 107, Issue 5, 2007, Pages: 1223–1240, S. Olszewski and T. Roliński

    Article first published online : 20 NOV 2006, DOI: 10.1002/qua.21245

  9. Population inversion, temperature, and photon distributions of the generalized fermionic Ising ferromagnetic model: Path-integral representation of the spin system

    International Journal of Quantum Chemistry

    Volume 106, Issue 8, 2006, Pages: 1769–1781, Horacio Grinberg

    Article first published online : 3 MAR 2006, DOI: 10.1002/qua.20975

  10. New realizations of electronic configuration interaction spaces

    International Journal of Quantum Chemistry

    Volume 98, Issue 1, 2004, Pages: 11–25, A. I. Panin

    Article first published online : 9 FEB 2004, DOI: 10.1002/qua.20004

  11. Hylleraas method for many-electron atoms. II. Integrals over wave functions with one interelectronic coordinate

    International Journal of Quantum Chemistry

    Volume 101, Issue 3, 2005, Pages: 261–273, María Belén Ruiz

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.20198

  12. Hierarchy of equations in the generalized density functional theory

    International Journal of Quantum Chemistry

    Volume 106, Issue 5, 2006, Pages: 1043–1051, Á. Nagy

    Article first published online : 28 NOV 2005, DOI: 10.1002/qua.20872

  13. Information theory of D-dimensional hydrogenic systems: Application to circular and Rydberg states

    International Journal of Quantum Chemistry

    Volume 110, Issue 8, July 2010, Pages: 1529–1548, J. S. Dehesa, S. López-Rosa, A. Martínez-Finkelshtein and R. J. Yáñez

    Article first published online : 6 OCT 2009, DOI: 10.1002/qua.22244

  14. Whittaker–Hill equation, Ince polynomials, and molecular torsional modes

    International Journal of Quantum Chemistry

    Volume 110, Issue 3, 5 March 2010, Pages: 716–730, Luiz F. Roncaratti and Vincenzo Aquilanti

    Article first published online : 26 AUG 2009, DOI: 10.1002/qua.22255

  15. Some simple explicit examples of correlated one-electron theory and density matrix functionals

    International Journal of Quantum Chemistry

    Volume 108, Issue 15, 2008, Pages: 2837–2848, B. Weiner

    Article first published online : 6 AUG 2008, DOI: 10.1002/qua.21842

  16. 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

    Article first published online : 29 DEC 2011, DOI: 10.1002/qua.23283

  17. Symbolic programming language in molecular multicenter integral problem

    International Journal of Quantum Chemistry

    Volume 106, Issue 1, 2006, Pages: 65–78, Hassan Safouhi and Ahmed Bouferguene

    Article first published online : 12 JUL 2005, DOI: 10.1002/qua.20704

  18. Explicit and implicit multi-center integrations

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1573–1583, Wolfhard H. G. Koch

    Article first published online : 29 NOV 2012, DOI: 10.1002/qua.24363

  19. Proton transfer reactions in solution

    International Journal of Quantum Chemistry

    Volume 77, Issue 1, 2000, Pages: 221–239, Solvejg Jørgensen and Kurt V. Mikkelsen

    Article first published online : 10 MAR 2000, DOI: 10.1002/(SICI)1097-461X(2000)77:1<221::AID-QUA21>3.0.CO;2-6

  20. General approach for the construction of hybrid orbitals

    International Journal of Quantum Chemistry

    Volume 106, Issue 2, 2006, Pages: 401–414, O. Álvarez-Bajo and R. Lemus

    Article first published online : 7 OCT 2005, DOI: 10.1002/qua.20755