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There are 11557 results for: content related to: Interaction of copernicium with gold: Assessment of applicability of simple density functional theories

  1. Generalized oscillator strength of endohedral molecules

    International Journal of Quantum Chemistry

    Volume 112, Issue 18, 15 September 2012, Pages: 3119–3130, M. Ya. Amusia, L. V. Chernysheva and E. Z. Liverts

    Article first published online : 20 JUL 2012, DOI: 10.1002/qua.24293

  2. A compact spin-free combinatoric open-shell coupled cluster theory applied to single-reference doublets

    International Journal of Quantum Chemistry

    Volume 108, Issue 12, 2008, Pages: 2211–2222, Dipayan Datta and Debashis Mukherjee

    Article first published online : 20 MAY 2008, DOI: 10.1002/qua.21738

  3. Quadrupole moment of the hydrogen fluoride using the multireference Hartree–Fock CI method

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3409–3413, Luiz A. C. Malbouisson, Micael D. de Andrade and Antonio M. de C. Sobrinho

    Article first published online : 12 JUL 2012, DOI: 10.1002/qua.24272

  4. The effect of the iterative triple and quadruple cluster amplitudes on the adiabatic potential curve in the coupled cluster calculations of the ground electronic state of the Yb dimer

    International Journal of Quantum Chemistry

    Volume 111, Issue 14, 15 November 2011, Pages: 3793–3798, N. S. Mosyagin, A. N. Petrov and A. V. Titov

    Article first published online : 16 NOV 2010, DOI: 10.1002/qua.22913

  5. 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

  6. Quadratic Padé approximants and the intruder state problem of multireference perturbation methods

    International Journal of Quantum Chemistry

    Volume 105, Issue 1, 2005, Pages: 18–33, Trilisa M. Perrine, Rajat K. Chaudhuri and Karl F. Freed

    Article first published online : 11 MAY 2005, DOI: 10.1002/qua.20648

  7. Third-order generalized Van Vleck perturbation theory variant of multireference perturbation theory for electron correlation

    International Journal of Quantum Chemistry

    Volume 109, Issue 9, 2009, Pages: 1855–1873, Yuriy G. Khait, Wanyi Jiang and Mark R. Hoffmann

    Article first published online : 6 MAR 2009, DOI: 10.1002/qua.22008

  8. How many-body perturbation theory (MBPT) has changed quantum chemistry

    International Journal of Quantum Chemistry

    Volume 109, Issue 15, December 2009, Pages: 3858–3884, Werner Kutzelnigg

    Article first published online : 26 AUG 2009, DOI: 10.1002/qua.22384

  9. 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

    Article first published online : 22 JUL 2009, DOI: 10.1002/qua.22367

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. Multipartitioning Møller–Plesset perturbation theory: Size-extensivity at third order and symmetry conservation

    International Journal of Quantum Chemistry

    Volume 109, Issue 11, 2009, Pages: 2554–2563, Zoltán Rolik and Ágnes Szabados

    Article first published online : 16 APR 2009, DOI: 10.1002/qua.22059

    Corrected by:

    Erratum: Erratum: Multipartitioning Møller–Plesset perturbation theory: Size-extensivity at third order and symmetry conservation

    Vol. 111, Issue 14, 3992, Article first published online: 2 JUN 2010

  16. 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

    Article first published online : 3 JUN 2008, DOI: 10.1002/qua.21745

  17. Multi-state multi-reference Møller–Plesset second-order perturbation theory for molecular calculations

    International Journal of Quantum Chemistry

    Volume 106, Issue 4, 2006, Pages: 773–786, Jan Franz

    Article first published online : 27 OCT 2005, DOI: 10.1002/qua.20848

  18. An analysis of the dynamic σ polarization in the V state of ethene

    International Journal of Quantum Chemistry

    Volume 110, Issue 13, 5 November 2010, Pages: 2436–2447, Celestino Angeli

    Article first published online : 21 APR 2010, DOI: 10.1002/qua.22597

  19. UV–Visible properties of oxicams in solution: A TD-DFT and experimental study

    International Journal of Quantum Chemistry

    Volume 112, Issue 22, 15 November 2012, Pages: 3637–3645, Marco Franco-Pérez, Luis I. Reyes-García, Rosario Moya-Hernández and Rodolfo Gómez-Balderas

    Article first published online : 30 JUL 2012, DOI: 10.1002/qua.24298

  20. Comparison of second-order orbital-dependent DFT correlation functionals

    International Journal of Quantum Chemistry

    Volume 108, Issue 12, 2008, Pages: 2076–2087, Ireneusz Grabowski

    Article first published online : 27 MAY 2008, DOI: 10.1002/qua.21721