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There are 8784 results for: content related to: Unpaired electrons at the second-order reduced density matrix level: Covalent bonding, and coulomb and fermi correlations in closed shell systems

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

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    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

    Version of Record online : 22 AUG 2012, DOI: 10.1002/qua.24309

  7. 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

  8. 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

  9. 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

  10. 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

    Version of Record online : 28 FEB 2013, DOI: 10.1002/qua.24395

  11. 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

    Version of Record online : 9 JUN 2012, DOI: 10.1002/qua.24193

  12. 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

    Version of Record online : 7 APR 2012, DOI: 10.1002/qua.24087

  13. 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

    Version of Record online : 3 APR 2012, DOI: 10.1002/qua.24101

  14. 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

  15. Stationary polarons in discrete molecular chains

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1522–1533, Dragan Toprek, Zoran Ivić, Darko Kapor and Sreten Lekić

    Version of Record online : 15 NOV 2012, DOI: 10.1002/qua.24353

  16. 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

  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

    Version of Record online : 9 MAY 2012, DOI: 10.1002/qua.24150

  18. Theoretical study of reaction channels for the weakly bound complex systems created with HF, CO2, and various amines

    International Journal of Quantum Chemistry

    Volume 103, Issue 2, 2005, Pages: 198–214, Shyh-Jong Chen, Cheng Chen and Yaw-Shun Hong

    Version of Record online : 8 FEB 2005, DOI: 10.1002/qua.20502

  19. 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

  20. Second-order effects in the Hückel model of perturbed alternant hydrocarbons and their coincidence for specific one- and two-center perturbations

    International Journal of Quantum Chemistry

    Volume 106, Issue 9, 2006, Pages: 2145–2160, V. Gineityte

    Version of Record online : 17 MAR 2006, DOI: 10.1002/qua.20978