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There are 14120 results for: content related to: Density functional theory study on magnetic interactions in the V 3+ dimer complexes

  1. Electronic structure and chemical bonding in the ground and low-lying electronic states of Ta2

    International Journal of Quantum Chemistry

    Volume 111, Issue 7-8, June - July 2011, Pages: 1306–1315, Antonio Carlos Borin and João Paulo Gobbo

    Version of Record online : 16 MAR 2010, DOI: 10.1002/qua.22565

  2. Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches

    International Journal of Quantum Chemistry

    Volume 109, Issue 14, 15 November 2009, Pages: 3268–3304, Piotr Piecuch, Jeffrey R. Gour and Marta Włoch

    Version of Record online : 22 JUL 2009, DOI: 10.1002/qua.22367

  3. Theoretical calculations of transition probabilities and oscillator strengths for Ti III and Ti IV

    International Journal of Quantum Chemistry

    Volume 109, Issue 2, 2009, Pages: 145–159, Tian-Yi Zhang, Neng-Wu Zheng and Dong-Xia Ma

    Version of Record online : 25 AUG 2008, DOI: 10.1002/qua.21773

  4. Complete set of solutions of the generalized Bloch equation

    International Journal of Quantum Chemistry

    Volume 80, Issue 4-5, 2000, Pages: 757–781, K. Kowalski and P. Piecuch

    Version of Record online : 20 OCT 2000, DOI: 10.1002/1097-461X(2000)80:4/5<757::AID-QUA25>3.0.CO;2-A

  5. Highly accurate numerical results for three-center nuclear attraction and two-electron Coulomb and exchange integrals over Slater-type functions

    International Journal of Quantum Chemistry

    Volume 100, Issue 2, 2004, Pages: 172–183, Hassan Safouhi

    Version of Record online : 19 JUL 2004, DOI: 10.1002/qua.20209

  6. Coupled-cluster theory for the polarizable continuum model. III. A response theory for molecules in solution

    International Journal of Quantum Chemistry

    Volume 112, Issue 13, 5 July 2012, Pages: 2547–2560, R. Cammi

    Version of Record online : 21 JAN 2012, DOI: 10.1002/qua.23271

  7. 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

    Version of Record online : 6 FEB 2013, DOI: 10.1002/qua.24399

  8. Biorthogonal method of moments of coupled-cluster equations: Alternative derivation, further considerations, and application to a model magnetic system

    International Journal of Quantum Chemistry

    Volume 108, Issue 12, 2008, Pages: 2128–2149, Piotr Piecuch, Jeffrey R. Gour and Marta Włoch

    Version of Record online : 3 JUN 2008, DOI: 10.1002/qua.21745

  9. Theory of strongly correlated electron systems. I. Intersite Coulomb interaction and the approximation of renormalized fermions in total energy calculations

    International Journal of Quantum Chemistry

    Volume 102, Issue 6, 2005, Pages: 1019–1045, I. Sandalov, U. Lundin and O. Eriksson

    Version of Record online : 7 JAN 2005, DOI: 10.1002/qua.20210

  10. 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

    Version of Record online : 17 APR 2012, DOI: 10.1002/qua.24068

  11. 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

    Version of Record online : 14 NOV 2012, DOI: 10.1002/qua.24360

  12. 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

    Version of Record online : 26 FEB 2013, DOI: 10.1002/qua.24375

  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

    Version of Record online : 24 MAY 2012, DOI: 10.1002/qua.24173

  14. Entropy/information indices of the “stockholder” atoms-in-molecules

    International Journal of Quantum Chemistry

    Volume 101, Issue 4, 2005, Pages: 349–362, Roman F. Nalewajski and Elżbieta Broniatowska

    Version of Record online : 2 DEC 2004, DOI: 10.1002/qua.20271

  15. 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

    Version of Record online : 12 MAR 2012, DOI: 10.1002/qua.24049

  16. On Randić indices of trees, unicyclic graphs, and bicyclic graphs

    International Journal of Quantum Chemistry

    Volume 111, Issue 12, October 2011, Pages: 2760–2770, Zhibin Du and Bo Zhou

    Version of Record online : 18 MAY 2010, DOI: 10.1002/qua.22596

  17. A theoretical study of the structure and properties of uric acid: A potent antioxidant

    International Journal of Quantum Chemistry

    Volume 100, Issue 5, 2004, Pages: 801–809, Reeshemah N. Allen, M. K. Shukla and Jerzy Leszczynski

    Version of Record online : 1 SEP 2004, DOI: 10.1002/qua.20246

  18. Structure and dissociation energy of weakly bound Hmath image (n = 5−8) complexes

    International Journal of Quantum Chemistry

    Volume 107, Issue 4, 2007, Pages: 988–997, Hyun-Il Seo, Ju-Yong Sun, Chang-Ho Shin and Seung-Joon Kim

    Version of Record online : 17 OCT 2006, DOI: 10.1002/qua.21212

  19. Theoretical evidence of d-orbital aromaticity in anionic metal Xmath image (X = Sc, Y, La) clusters

    International Journal of Quantum Chemistry

    Volume 107, Issue 9, 2007, Pages: 1886–1896, Xian X. Chi and Yong Liu

    Version of Record online : 16 MAR 2007, DOI: 10.1002/qua.21326

  20. Aromaticity of ionic structures: Investigation and application of NICS value and 4n + 2 rule

    International Journal of Quantum Chemistry

    Volume 110, Issue 6, May 2010, Pages: 1287–1294, Shuhong Xu, Chunlei Wang and Yiping Cui

    Version of Record online : 30 JUL 2009, DOI: 10.1002/qua.22222