Search Results

There are 13191 results for: content related to: Pair natural orbitals in explicitly correlated second-order møller–plesset theory

  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. 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

  7. 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

  8. 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

    International Journal of Quantum Chemistry

    Volume 113, Issue 6, 15 March 2013, Pages: 753–761, Sylvester Ndambuki and Tom Ziegler

    Article first published online : 17 APR 2012, DOI: 10.1002/qua.24068

  9. 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

  10. 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

  11. 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

  12. 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

  13. Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1556–1561, Félix Moncada, Lalita S. Uribe, Jonathan Romero and Andrés Reyes

    Article first published online : 14 NOV 2012, DOI: 10.1002/qua.24360

  14. You have full text access to this OnlineOpen article
    First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

    International Journal of Quantum Chemistry

    Volume 113, Issue 12, 15 June 2013, Pages: 1676–1689, O. Anatole von Lilienfeld

    Article first published online : 26 FEB 2013, DOI: 10.1002/qua.24375

  15. 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

  16. Symmetry breaking in spin-restricted, open-shell Hartree–Fock wave functions

    International Journal of Quantum Chemistry

    Volume 109, Issue 8, 2009, Pages: 1756–1765, Xiangzhu Li and Josef Paldus

    Article first published online : 6 MAR 2009, DOI: 10.1002/qua.22098

  17. 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

  18. Excited and core-ionized state calculations with a local potential expressed in terms of the external potential

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 637–642, V. N. Glushkov

    Article first published online : 23 FEB 2012, DOI: 10.1002/qua.24019

  19. Spectroscopic parameter and molecular constant investigations for low-lying electronic states of Pmath image ion

    International Journal of Quantum Chemistry

    Volume 113, Issue 7, 5 April 2013, Pages: 902–907, Jie-Min Wang, Heng-Qiang Feng and Jin-Feng Sun

    Article first published online : 13 FEB 2012, DOI: 10.1002/qua.24010

  20. 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