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There are 11837 results for: content related to: Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene

  1. Quantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 348–355, Yasuteru Shigeta, Tomoya Inui, Takeshi Baba, Katsuki Okuno, Hiroyuki Kuwabara, Ryohei Kishi and Masayoshi Nakano

    Article first published online : 14 MAR 2012, DOI: 10.1002/qua.24052

  2. Comparative semiempirical and ab initio study of the structural and chemical properties of uric acid and its anions

    International Journal of Quantum Chemistry

    Volume 107, Issue 1, 2007, Pages: 172–181, Muhannad Altarsha, Gérald Monard and Bertrand Castro

    Article first published online : 31 AUG 2006, DOI: 10.1002/qua.21057

  3. Photoabsorption spectroscopy of dimethyl sulfoxide at the O1s, C1s, S2s, and S2p Regions: A comparison with acetone

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3421–3433, Thays C. M. Leite, Ana L. F. de Barros, Glaucio B. Ferreira, Antonio C. O. Guerra and Cássia C. Turci

    Article first published online : 6 AUG 2012, DOI: 10.1002/qua.24285

  4. Current–density functional theory for a superconductor

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 709–714, Katsuhiko Higuchi, Kazuki Koide, Tatsuya Imanishi and Masahiko Higuchi

    Article first published online : 16 MAR 2012, DOI: 10.1002/qua.24054

  5. Density functional theory study on magnetic interactions in the V3+ dimer complexes

    International Journal of Quantum Chemistry

    Volume 113, Issue 6, 15 March 2013, Pages: 745–752, Hidenori Suzuki and Chikatoshi Satoko

    Article first published online : 21 MAR 2012, DOI: 10.1002/qua.24067

  6. Hartree–Fock calculation for excited states

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 690–693, M. Tassi, Iris Theophilou and S. Thanos

    Article first published online : 12 MAR 2012, DOI: 10.1002/qua.24049

  7. 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

  8. Theory of variational calculation with a scaling correct moment functional to solve the electronic schrödinger equation directly for ground state one-electron density and electronic energy

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1479–1492, Sandor Kristyan

    Article first published online : 18 OCT 2012, DOI: 10.1002/qua.24345

  9. 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

  10. 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

  11. 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

  12. QR-SCMEH-MO calculations on the complex [Pt (SnCl3)5]3−: Electronic structure, UV–visible spectrum, magnetic properties, and bond energy

    International Journal of Quantum Chemistry

    Volume 112, Issue 16, 15 August 2012, Pages: 2801–2807, Edward A. Boudreaux

    Article first published online : 7 FEB 2012, DOI: 10.1002/qua.24004

  13. A note on atomic density

    International Journal of Quantum Chemistry

    Volume 113, Issue 1, 5 January 2013, Pages: 52–55, Guillermo Ramírez, Rafael López, Ignacio Ema and Jaime Fernández Rico

    Article first published online : 12 MAR 2012, DOI: 10.1002/qua.24044

  14. 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

  15. Reply to the comment by Vignale et al

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1424–1425, Xiao-Yin Pan and Viraht Sahni

    Article first published online : 12 OCT 2012, DOI: 10.1002/qua.24326

  16. On spin wavefunctions and young orthogonal matrices

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1436–1439, Vladimir A. Yurovsky

    Article first published online : 12 OCT 2012, DOI: 10.1002/qua.24337

  17. Unpaired electrons at the second-order reduced density matrix level: Covalent bonding, and coulomb and fermi correlations in closed shell systems

    International Journal of Quantum Chemistry

    Volume 113, Issue 13, 5 July 2013, Pages: 1775–1786, Padeleimon Karafiloglou and Katerina Kyriakidou

    Article first published online : 6 FEB 2013, DOI: 10.1002/qua.24399

  18. You have free access to this content
    Rung 3.5 density functionals: Another step on Jacob's ladder

    International Journal of Quantum Chemistry

    Volume 113, Issue 2, 15 January 2013, Pages: 83–88, Benjamin G. Janesko

    Article first published online : 26 JUN 2012, DOI: 10.1002/qua.24256

  19. A generalized BEC picture of superconductors

    International Journal of Quantum Chemistry

    Volume 112, Issue 18, 15 September 2012, Pages: 3018–3024, M. Grether, M. de Llano and V. V. Tolmachev

    Article first published online : 9 JUN 2012, DOI: 10.1002/qua.24193

  20. 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