Search Results

There are 16321 results for: content related to: An analysis of unsupported triple and quadruple metal–metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. A DFT-based potential energy surface for the Hmath image cluster

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 651–655, Patricia Barragán and Rita Prosmiti

    Article first published online : 23 FEB 2012, DOI: 10.1002/qua.24026

  7. 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

  8. 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

  9. External source method for Kubo-transformed quantum correlation functions

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 326–329, Atsushi Horikoshi

    Article first published online : 12 MAR 2012, DOI: 10.1002/qua.24047

  10. 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

  11. Pair natural orbitals in explicitly correlated second-order møller–plesset theory

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 224–229, David P. Tew and Christof Hättig

    Article first published online : 14 APR 2012, DOI: 10.1002/qua.24098

  12. 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

  13. Local HSAB rationalization of diels–alder reactions by means of ab initio and ABEEMσπ methods: Stereoselectivity and reaction rate

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1116–1127, Dong-Xia Zhao, Zhen-Zhen Xu and Zhong-Zhi Yang

    Article first published online : 24 MAY 2012, DOI: 10.1002/qua.24173

  14. Antidot effects on the open-shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes

    International Journal of Quantum Chemistry

    Volume 113, Issue 4, 15 February 2013, Pages: 605–611, Kyohei Yoneda, Shu Minamide, Taishi Yamada, Soichi Ito, Takuya Minami, Ryohei Kishi, Yasuteru Shigeta and Masayoshi Nakano

    Article first published online : 7 APR 2012, DOI: 10.1002/qua.24089

  15. 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

  16. 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

  17. 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

  18. 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

  19. Localized molecular orbitals in the Hückel model of perturbed alternant hydrocarbons and their relation to the charge–bond order matrix

    International Journal of Quantum Chemistry

    Volume 105, Issue 3, 2005, Pages: 232–245, V. Gineityte

    Article first published online : 20 JUN 2005, DOI: 10.1002/qua.20689

  20. First principles calculations of pKa values of amines in aqueous solution: Application to neurotransmitters

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3449–3460, Aida Mariana Rebollar-Zepeda and Annia Galano

    Article first published online : 28 MAR 2012, DOI: 10.1002/qua.24048