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There are 9417 results for: content related to: Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach

  1. Interaction energies between metal ions (Zn2+ and Cd2+) and biologically relevant ligands

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2554–2562, Emma Ahlstrand, Daniel Spångberg, Kersti Hermansson and Ran Friedman

    Article first published online : 23 JUL 2013, DOI: 10.1002/qua.24506

  2. Theoretical study of the triplet state aryl cations recombination: A possible route to unusually stable doubly charged biphenyl cations

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2580–2588, Sergey V. Bondarchuk, Boris F. Minaev and Alexander Yu. Fesak

    Article first published online : 4 JUL 2013, DOI: 10.1002/qua.24509

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    Invariance of molecular response properties under a coordinate translation

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1364–1392, Paolo Lazzeretti

    Article first published online : 14 MAR 2014, DOI: 10.1002/qua.24662

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    Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1327–1349, António J. C. Varandas

    Article first published online : 21 NOV 2013, DOI: 10.1002/qua.24580

  5. Bound state solutions of D-dimensional schrödinger equation with exponential-type potentials

    International Journal of Quantum Chemistry

    Volume 115, Issue 3, February 5, 2015, Pages: 158–164, José Juan Peña, Jesús García-Martínez, Jesus García-Ravelo and Jesus Morales

    Article first published online : 10 OCT 2014, DOI: 10.1002/qua.24803

  6. Nonstationarity and related measures for time-dependent hartree–fock and multiconfigurational models

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2489–2505, Anatoliy V. Luzanov

    Article first published online : 9 JUN 2013, DOI: 10.1002/qua.24487

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    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 14–49, Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

    Article first published online : 26 JUL 2013, DOI: 10.1002/qua.24521

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    Basics of the spin Hamiltonian formalism

    International Journal of Quantum Chemistry

    Volume 114, Issue 22, November 15, 2014, Pages: 1495–1512, Mohammad Mostafanejad

    Article first published online : 18 JUN 2014, DOI: 10.1002/qua.24721

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    Theory and calculation for the electronic coupling in excitation energy transfer

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 102–115, Zhi-Qiang You and Chao-Ping Hsu

    Article first published online : 7 AUG 2013, DOI: 10.1002/qua.24528

  10. Hohenberg–Kohn theorems in the presence of magnetic field

    International Journal of Quantum Chemistry

    Volume 114, Issue 12, 15 June 2014, Pages: 782–795, Andre Laestadius and Michael Benedicks

    Article first published online : 18 APR 2014, DOI: 10.1002/qua.24668

  11. Unpaired electrons, spin polarization, and bond orders in radicals from the 2-RDM in orbital spaces: Basic notions and testing calculations

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 696–707, Padeleimon Karafiloglou and Katerina Kyriakidou

    Article first published online : 10 FEB 2014, DOI: 10.1002/qua.24620

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    Potential energy surface and bound states of the (X4Σ)KRb-K complex

    International Journal of Quantum Chemistry

    Volume 115, Issue 1, January 5, 2015, Pages: 19–27, David López-Durán, Néstor Aguirre, Gerardo Delgado-Barrio, Pablo Villarreal, Franco Gianturco and María de Lara-Castells

    Article first published online : 10 SEP 2014, DOI: 10.1002/qua.24759

  13. Analytical gradients of the second-order Møller–Plesset energy using Cholesky decompositions

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 321–327, Jonas Boström, Valera Veryazov, Francesco Aquilante, Thomas Bondo Pedersen and Roland Lindh

    Article first published online : 25 OCT 2013, DOI: 10.1002/qua.24563

  14. B-spline one-center method for molecular Hartree–Fock calculations

    International Journal of Quantum Chemistry

    Volume 114, Issue 7, 5 April 2014, Pages: 441–448, Shi-Lin Hu, Zeng-Xiu Zhao and Ting-Yun Shi

    Article first published online : 21 NOV 2013, DOI: 10.1002/qua.24582

  15. Density functionals in the presence of magnetic field

    International Journal of Quantum Chemistry

    Volume 114, Issue 21, November 5, 2014, Pages: 1445–1456, Andre Laestadius

    Article first published online : 24 MAY 2014, DOI: 10.1002/qua.24707

  16. Ab initio chemical kinetics for the unimolecular decomposition of Si2H5 radical and related reverse bimolecular reactions

    International Journal of Quantum Chemistry

    Volume 114, Issue 4, 15 February 2014, Pages: 278–288, Shang-Ying Wu, Yun-Min Lee, Jong-Shinn Wu and Ming-Chang Lin

    Article first published online : 7 OCT 2013, DOI: 10.1002/qua.24557

  17. A four-noded quadrilateral element for composite laminated plates/shells using the refined zigzag theory

    International Journal for Numerical Methods in Engineering

    Volume 95, Issue 8, 24 August 2013, Pages: 631–660, A. Eijo, E. Oñate and S. Oller

    Article first published online : 20 MAY 2013, DOI: 10.1002/nme.4503

  18. Israfil I. Guseinov: A pioneer of the quantum theory of atomic, molecular, and nuclear systems*

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 361–366, Bahtiyar A. Mamedov

    Article first published online : 5 NOV 2013, DOI: 10.1002/qua.24574

  19. Charge distribution in homonuclear bonds: A semiempirical modeling

    International Journal of Quantum Chemistry

    Volume 114, Issue 8, 15 April 2014, Pages: 493–500, Giorgio Speranza and Luca Minati

    Article first published online : 20 DEC 2013, DOI: 10.1002/qua.24598

  20. Presentation of a new index for estimation of aromaticity in halo- and cyanobenzenes: The role of potential energy in aromaticity

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 154–161, Ali Ebrahimi, Najmeh Mostafavi and Pouya Karimi

    Article first published online : 26 AUG 2013, DOI: 10.1002/qua.24534