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There are 15215 results for: content related to: Beyond the thermal set point: Significance of the compensatory temperatures of water vapor condensation in biological interactions

  1. Density functional studies of the structural variety of the Cu2S2 core of the CuA site

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3756–3762, Yu Takano, Orio Okuyama, Yasuteru Shigeta and Haruki Nakamura

    Article first published online : 8 JUN 2012, DOI: 10.1002/qua.24214

  2. 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

  3. 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

  4. 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

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    Rung 3.5 density functionals: Another step on Jacob's ladder

    International Journal of Quantum Chemistry

    Volume 113, Issue 2, 15 January 2013, Pages: 83–88, Benjamin G. Janesko

    Article first published online : 26 JUN 2012, DOI: 10.1002/qua.24256

  6. Recursion relations for the three-electron subsidiary integral W (l, m, n; α, β, γ)

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1307–1315, Chun Li, Liming Wang and Zong-Chao Yan

    Article first published online : 17 JUL 2012, DOI: 10.1002/qua.24284

  7. 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

  8. 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

  9. The calculation of vibrational energy levels of polyatomic molecules including anharmonic effect using contact transformation perturbation method

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1180–1191, M. Dehestani and Z. Kalantari

    Article first published online : 30 JUL 2012, DOI: 10.1002/qua.24232

  10. 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

  11. Reconstructing interference fringes in slit experiments by complex quantum trajectories

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1253–1263, Ciann-Dong Yang and Kuan-Chang Su

    Article first published online : 10 JUL 2012, DOI: 10.1002/qua.24269

  12. 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

  13. 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

    Article first published online : 12 MAR 2012, DOI: 10.1002/qua.24049

  14. 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

  15. 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

  16. 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

    Article first published online : 9 MAY 2012, DOI: 10.1002/qua.24150

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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

  18. Net spin and polarization components of the spin density for the single determinant in the basis of paired orbitals

    International Journal of Quantum Chemistry

    Volume 112, Issue 18, 15 September 2012, Pages: 3052–3058, Sergey Ph. Ruzankin, Igor Lyskov and Igor L. Zilberberg

    Article first published online : 14 JUN 2012, DOI: 10.1002/qua.24228

  19. Charge transfer in composites “dielectric + metal nanoparticles”: Effect of electric and magnetic fields

    International Journal of Quantum Chemistry

    Volume 112, Issue 17, 5 September 2012, Pages: 2904–2914, Mortko Kozhushner and Leonid Trakhtenberg

    Article first published online : 19 MAR 2012, DOI: 10.1002/qua.24073

  20. QR-SCMEH-MO calculations on the complex [Pt (SnCl3)5]3−: Electronic structure, UV–visible spectrum, magnetic properties, and bond energy

    International Journal of Quantum Chemistry

    Volume 112, Issue 16, 15 August 2012, Pages: 2801–2807, Edward A. Boudreaux

    Article first published online : 7 FEB 2012, DOI: 10.1002/qua.24004