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There are 10717 results for: content related to: Density functional theory study on the interaction between metalloporphyrins and NH 3

  1. 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

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    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

  3. 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

  4. 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

  5. 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

  6. Relationship between local reactivity indices and the hammett constant for isatoic anhydride and its derivatives

    International Journal of Quantum Chemistry

    Volume 112, Issue 22, 15 November 2012, Pages: 3570–3577, José S. Durand-Niconoff, Luis Cruz-Kuri, Jesús S. Cruz-Sánchez, Myrna H. Matus and Fernando R. Ramos-Morales

    Article first published online : 5 JUN 2012, DOI: 10.1002/qua.24195

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

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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

  14. 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

  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. 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

  17. Unitary perturbation theory applied to multiconfigurational reference functions

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 230–238, Péter R. Nagy and Ágnes Szabados

    Article first published online : 18 APR 2012, DOI: 10.1002/qua.24103

  18. Statistical physics of a mesoscopic fermion system inside a rectangular box

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1234–1242, Radu P. Lungu

    Article first published online : 14 APR 2012, DOI: 10.1002/qua.24128

  19. The potential energy surface of CO2 from an algebraic approach

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3498–3507, M. Sánchez-Castellanos, R. Lemus, M. Carvajal and F. Pérez-Bernal

    Article first published online : 5 MAY 2012, DOI: 10.1002/qua.24141

  20. Algebra of physical space and the geometric spacetime solution of Dirac's equation

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3722–3728, Burke Ritchie and Charles A. Weatherford

    Article first published online : 22 MAY 2012, DOI: 10.1002/qua.24156