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There are 32328 results for: content related to: Electronic and magnetic properties of iron adsorption on graphene with double hexagonal geometry

  1. You have free access to this content
    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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    Tensor product methods and entanglement optimization for ab initio quantum chemistry

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1342–1391, Szilárd Szalay, Max Pfeffer, Valentin Murg, Gergely Barcza, Frank Verstraete, Reinhold Schneider and Örs Legeza

    Article first published online : 25 MAY 2015, DOI: 10.1002/qua.24898

  3. You have full text access to this OnlineOpen article
    Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 948–982, Matteo Piccardo, Julien Bloino and Vincenzo Barone

    Article first published online : 10 JUN 2015, DOI: 10.1002/qua.24931

  4. You have full text access to this OnlineOpen article
    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

  5. Geometry of the canonical Van Vleck transformation

    International Journal of Quantum Chemistry

    Volume 115, Issue 24, December 15, 2015, Pages: 1691–1708, Flemming Jørgensen

    Article first published online : 30 SEP 2015, DOI: 10.1002/qua.24992

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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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    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

  9. 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

  10. A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 1019–1029, Hristina R. Zhekova, Michael Seth and Tom Ziegler

    Article first published online : 6 FEB 2014, DOI: 10.1002/qua.24624

  11. Prediction of the pH-rate profile for dimethyl sulfide oxidation by hydrogen peroxide: The role of elusive H3O2+ Ion

    International Journal of Quantum Chemistry

    Volume 114, Issue 8, 15 April 2014, Pages: 501–507, Carlos M. Silva, Poliana L. Silva and Josefredo R. Pliego

    Article first published online : 9 DEC 2013, DOI: 10.1002/qua.24594

  12. 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

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    Recent advances in the linearized semiclassical initial value representation/classical Wigner model for the thermal correlation function

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 657–670, Jian Liu

    Article first published online : 11 FEB 2015, DOI: 10.1002/qua.24872

  14. Ro-vibrational studies of diatomic molecules in a shifted Deng–Fan oscillator potential

    International Journal of Quantum Chemistry

    Volume 114, Issue 6, 15 March 2014, Pages: 383–391, Amlan K. Roy

    Article first published online : 5 NOV 2013, DOI: 10.1002/qua.24575

  15. Hydration structure of Na+, K+, F, and Cl in ambient and supercritical water: A quantum mechanics/molecular mechanics study

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 1006–1011, Haibo Ma

    Article first published online : 20 DEC 2013, DOI: 10.1002/qua.24597

  16. 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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    An overview of continuum models for nonequilibrium solvation: Popular theories and new challenge

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 700–721, Xiang-Yuan Li

    Article first published online : 4 APR 2015, DOI: 10.1002/qua.24901

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    Geometric phases in quantum information

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1311–1326, Erik Sjöqvist

    Article first published online : 30 MAY 2015, DOI: 10.1002/qua.24941

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    Generalized relativistic effective core potentials for actinides

    International Journal of Quantum Chemistry

    Volume 116, Issue 4, February 15, 2016, Pages: 301–315, Nikolai S. Mosyagin, Andrei V. Zaitsevskii, Leonid V. Skripnikov and Anatoly V. Titov

    Article first published online : 11 AUG 2015, DOI: 10.1002/qua.24978

  20. Scale-adaptive tensor algebra for local many-body methods of electronic structure theory

    International Journal of Quantum Chemistry

    Volume 114, Issue 23, December 5, 2014, Pages: 1607–1618, Dmitry I. Lyakh

    Article first published online : 7 JUL 2014, DOI: 10.1002/qua.24732