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There are 14519 results for: content related to: Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters

  1. 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

  2. Non-born–oppenheimer nuclear and electronic densities for a hooke-coulomb model for a four-particle system

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1584–1590, Marcos Becerra, Víctor Posligua and Eduardo V. Ludeña

    Article first published online : 4 DEC 2012, DOI: 10.1002/qua.24368

  3. 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

  4. On the “Wolfsberg–Helmholz Conjecture” of “Extended-Hückel Theory”

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1568–1572, Wolfhard H. G. Koch

    Article first published online : 22 NOV 2012, DOI: 10.1002/qua.24362

  5. 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

  6. 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

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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

    Article first published online : 22 AUG 2012, DOI: 10.1002/qua.24309

  8. 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

    Article first published online : 28 FEB 2013, DOI: 10.1002/qua.24395

  9. Reply to the comment by Vignale et al

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1424–1425, Xiao-Yin Pan and Viraht Sahni

    Article first published online : 12 OCT 2012, DOI: 10.1002/qua.24326

  10. On spin wavefunctions and young orthogonal matrices

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1436–1439, Vladimir A. Yurovsky

    Article first published online : 12 OCT 2012, DOI: 10.1002/qua.24337

  11. 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

    Article first published online : 15 NOV 2012, DOI: 10.1002/qua.24353

  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

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

  13. Binding conformations, QSAR, and molecular design of Alkene-3-quinolinecarbonitriles as Src inhibitors

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1467–1478, G. H. Zeng, D. Q. Fang, W. J. Wu, R. Zhang, W. G. Xie, J. H. Wu and Y. Shen

    Article first published online : 29 OCT 2012, DOI: 10.1002/qua.24344

  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. 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

    Article first published online : 16 MAR 2010, DOI: 10.1002/qua.22565

  16. 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

  17. 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

    Article first published online : 25 AUG 2008, DOI: 10.1002/qua.21773

  18. Exact relations between the electron density and external potential for systems of interacting and noninteracting electrons

    International Journal of Quantum Chemistry

    Volume 113, Issue 11, 5 June 2013, Pages: 1626–1632, Ilya G. Ryabinkin and Viktor N. Staroverov

    Article first published online : 21 DEC 2012, DOI: 10.1002/qua.24374

  19. Current-density functional study of the HeH+ molecular ion under a strong ultrashort magnetic field

    International Journal of Quantum Chemistry

    Volume 113, Issue 2, 15 January 2013, Pages: 139–147, Vikas

    Article first published online : 3 AUG 2012, DOI: 10.1002/qua.24305

  20. Electronic energy functionals: Levy–Lieb principle within the ground state path integral quantum Monte Carlo

    International Journal of Quantum Chemistry

    Volume 113, Issue 2, 15 January 2013, Pages: 155–160, Luigi Delle Site, Luca M. Ghiringhelli and David M. Ceperley

    Article first published online : 30 AUG 2012, DOI: 10.1002/qua.24321