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There are 12714 results for: content related to: Mechanistic models for the intramolecular hydroxycarbene–formaldehyde conversion and their intermolecular interactions: Theory and chemistry of radicals, mono-, and dications of hydroxycarbene and related configurations

  1. You have free access to this content
    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

    Article first published online : 22 AUG 2012, DOI: 10.1002/qua.24309

  2. Modeling molecular interactions by analytic potentials: Analytic perturbation treatment

    International Journal of Quantum Chemistry

    Volume 112, Issue 18, 15 September 2012, Pages: 2986–2997, Eugene S. Kryachko

    Article first published online : 7 MAY 2012, DOI: 10.1002/qua.24136

  3. Hund's rule in the doubly excited states of the helium isoelectronic

    International Journal of Quantum Chemistry

    Volume 112, Issue 17, 5 September 2012, Pages: 2880–2893, Jacob Katriel and Spyros I. Themelis

    Article first published online : 6 FEB 2012, DOI: 10.1002/qua.24003

  4. 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

  5. Expansion of a wave function in a Gaussian basis. I. Local versus global approximation

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 203–217, Werner Kutzelnigg

    Article first published online : 14 JUN 2012, DOI: 10.1002/qua.24224

  6. Some formal properties of ensemble density functionals

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1076–1085, Daniel P. Joubert

    Article first published online : 9 MAY 2012, DOI: 10.1002/qua.24150

  7. Unified treatment of exactly solvable quantum potentials with confluent hypergeometric eigenfunctions: Generalized potentials

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3815–3821, J. J. Peña, J. Morales, J. García-Martínez and J. García-Ravelo

    Article first published online : 22 JUN 2012, DOI: 10.1002/qua.24238

  8. Study of simulation method of time evolution in rigged QED

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 190–202, Kazuhide Ichikawa, Masahiro Fukuda and Akitomo Tachibana

    Article first published online : 7 APR 2012, DOI: 10.1002/qua.24087

  9. 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

    Article first published online : 20 SEP 2012, DOI: 10.1002/qua.24325

  10. A natural orbital functional based on an explicit approach of the two-electron cumulant

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 620–630, M. Piris

    Article first published online : 23 FEB 2012, DOI: 10.1002/qua.24020

  11. You have free access to this content
    Density dynamics in some quantum systems

    International Journal of Quantum Chemistry

    Volume 113, Issue 13, 5 July 2013, Pages: 1747–1771, Munmun Khatua, Debdutta Chakraborty and Pratim Kumar Chattaraj

    Article first published online : 20 FEB 2013, DOI: 10.1002/qua.24402

  12. Exact relations between the electron density and external potential for systems of interacting and noninteracting electrons

    International Journal of Quantum Chemistry

    Volume 113, Issue 11, 5 June 2013, Pages: 1626–1632, Ilya G. Ryabinkin and Viktor N. Staroverov

    Article first published online : 21 DEC 2012, DOI: 10.1002/qua.24374

  13. Deep nuclear resonant tunneling thermal rate constant calculations

    International Journal of Quantum Chemistry

    Volume 113, Issue 12, 15 June 2013, Pages: 1722–1734, Salvatore Mandrà, Stéphanie Valleau and Michele Ceotto

    Article first published online : 28 FEB 2013, DOI: 10.1002/qua.24395

  14. Probability current in protein electron transfer: Löwdin population analysis

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3325–3332, Paulo Cesar Peres de Andrade

    Article first published online : 15 JUN 2012, DOI: 10.1002/qua.24197

  15. Some spin and spin-free aspects of coulomb correlation in molecules

    International Journal of Quantum Chemistry

    Volume 112, Issue 17, 5 September 2012, Pages: 2915–2923, A. V. Luzanov

    Article first published online : 3 APR 2012, DOI: 10.1002/qua.24101

  16. Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3461–3471, Javier Carmona-Espíndola, Roberto Flores-Moreno and Andreas M. Köster

    Article first published online : 4 APR 2012, DOI: 10.1002/qua.24082

  17. The calculation of vibrational energy levels of polyatomic molecules including anharmonic effect using contact transformation perturbation method

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1180–1191, M. Dehestani and Z. Kalantari

    Article first published online : 30 JUL 2012, DOI: 10.1002/qua.24232

  18. Charge transfer in composites “dielectric + metal nanoparticles”: Effect of electric and magnetic fields

    International Journal of Quantum Chemistry

    Volume 112, Issue 17, 5 September 2012, Pages: 2904–2914, Mortko Kozhushner and Leonid Trakhtenberg

    Article first published online : 19 MAR 2012, DOI: 10.1002/qua.24073

  19. 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

  20. 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