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There are 1273 results for: content related to: Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

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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

    Version of Record online : 25 MAY 2015, DOI: 10.1002/qua.24898

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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

    Version of Record online : 14 MAR 2014, DOI: 10.1002/qua.24662

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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

    Version of Record online : 18 JUN 2014, DOI: 10.1002/qua.24721

  4. 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

    Version of Record 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

    Version of Record online : 4 APR 2015, DOI: 10.1002/qua.24901

  6. 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

    Version of Record online : 10 FEB 2014, DOI: 10.1002/qua.24620

  7. 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

    Version of Record online : 6 FEB 2014, DOI: 10.1002/qua.24624

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    Quantumness of correlations and Maxwell's demon in molecular excitations created by neutron scattering

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 909–929, C. A. Chatzidimitriou-Dreismann

    Version of Record online : 15 MAY 2015, DOI: 10.1002/qua.24935

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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

    Version of Record online : 11 FEB 2015, DOI: 10.1002/qua.24872

  10. Dealing with the shifted and inverted Tietz–Hua oscillator potential using the J-matrix method

    International Journal of Quantum Chemistry

    Volume 116, Issue 12, June 15, 2016, Pages: 897–907, Mohamed S. Abdelmonem, Afaf Abdel-Hady and Ibraheem Nasser

    Version of Record online : 25 JUN 2015, DOI: 10.1002/qua.24968

  11. 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

    Version of Record online : 7 AUG 2013, DOI: 10.1002/qua.24528

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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

    Version of Record 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

    Version of Record online : 11 AUG 2015, DOI: 10.1002/qua.24978

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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

    Version of Record online : 21 NOV 2013, DOI: 10.1002/qua.24580

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    Analytic energy derivatives in relativistic quantum chemistry

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1108–1127, Lan Cheng, Stella Stopkowicz and Jürgen Gauss

    Version of Record online : 24 FEB 2014, DOI: 10.1002/qua.24636

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    Comparison of various types of coherence and emergent coherent systems

    International Journal of Quantum Chemistry

    Volume 113, Issue 19, 5 October 13, Pages: 2181–2199, Richard H. Squire, Norman H. March, Rebecca A. Minnick and Richard Turschmann

    Version of Record online : 2 APR 2013, DOI: 10.1002/qua.24423

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    The radical pair mechanism and the avian chemical compass: Quantum coherence and entanglement

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1327–1341, Yiteng Zhang, Gennady P. Berman and Sabre Kais

    Version of Record online : 16 JUN 2015, DOI: 10.1002/qua.24943

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    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

    Version of Record online : 10 JUN 2015, DOI: 10.1002/qua.24931

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    Improving approximate determination of the noninteracting electronic kinetic energy density from electron density

    International Journal of Quantum Chemistry

    Volume 116, Issue 3, February 5, 2016, Pages: 237–246, Andrey A. Astakhov, Adam I. Stash and Vladimir G. Tsirelson

    Version of Record online : 16 JUN 2015, DOI: 10.1002/qua.24957

  20. 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

    Version of Record online : 5 NOV 2013, DOI: 10.1002/qua.24575