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There are 11474 results for: content related to: Binding conformations, QSAR, and molecular design of Alkene-3-quinolinecarbonitriles as Src inhibitors

  1. 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

  2. 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

  3. 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

  4. You have free access to this content
    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

  5. 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

  6. 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

  7. 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

    Corrected by:

    Erratum: Erratum: On spin wavefunctions and young orthogonal matrices

    Article first published online: 6 MAR 2015

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. Locating apoptosis proteins by incorporating the signal peptide cleavage sites into the general form of Chou's Pseudo amino acid composition

    International Journal of Quantum Chemistry

    Volume 113, Issue 11, 5 June 2013, Pages: 1660–1667, Yufang Qin, Li Zheng and Jifeng Huang

    Article first published online : 3 JAN 2013, DOI: 10.1002/qua.24383

  17. Calculations of dynamic dipole polarizabilities of Li and Na atoms in debye plasma using the model potential technique

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1493–1497, Hua-Wei Li, Sabyasachi Kar and Pinghui Jiang

    Article first published online : 18 OCT 2012, DOI: 10.1002/qua.24347

  18. Unified analytical treatment for calculation of the two-dimensional Franck–Condon factors using the duschinsky transformation

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1372–1375, B. A. Mamedov

    Article first published online : 13 AUG 2012, DOI: 10.1002/qua.24313

  19. 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

  20. 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