Search Results

There are 10188 results for: content related to: Density functional theory study on the interaction between metalloporphyrins and NH 3

  1. 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

    Article first published online : 9 JUN 2012, DOI: 10.1002/qua.24193

  2. 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

  3. 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

  4. 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

  5. Probability current in protein electron transfer: Löwdin population analysis

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3325–3332, Paulo Cesar Peres de Andrade

    Article first published online : 15 JUN 2012, DOI: 10.1002/qua.24197

  6. Bondpseudorotation, Jahn-Teller, and pseudo-Jahn-Teller effects in the cyclopentadienyl cation and its pentahalogeno derivatives

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3277–3288, Wenli Zou, Michael Filatov and Dieter Cremer

    Article first published online : 27 APR 2012, DOI: 10.1002/qua.24116

  7. 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

  8. CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitions

    International Journal of Quantum Chemistry

    Volume 112, Issue 19, 5 October 2012, Pages: 3205–3215, Luciano N. Vidal and Pedro A. M. Vazquez

    Article first published online : 5 MAY 2012, DOI: 10.1002/qua.24144

  9. Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3543–3551, Claudio M. Zicovich-Wilson and Alessandro Erba

    Article first published online : 5 JUN 2012, DOI: 10.1002/qua.24184

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

    Article first published online : 7 APR 2012, DOI: 10.1002/qua.24087

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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