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There are 10625 results for: content related to: Computation of screened two-electron matrix elements

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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

    Version of Record online : 26 JUL 2013, DOI: 10.1002/qua.24521

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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

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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

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    Kinetic-energy-density dependent semilocal exchange-correlation functionals

    International Journal of Quantum Chemistry

    Volume 116, Issue 22, November 15, 2016, Pages: 1641–1694, Fabio Della Sala, Eduardo Fabiano and Lucian A. Constantin

    Version of Record online : 1 SEP 2016, DOI: 10.1002/qua.25224

  5. 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

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

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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

  7. On the origin of the relative stability of ZnIINTA and ZnIINTPA metal complexes. An insight from the IQA, IQF, and π-FARMS methods

    International Journal of Quantum Chemistry

    Volume 117, Issue 4, February 15, 2017, Paidamwoyo Mangondo and Ignacy Cukrowski

    Version of Record online : 15 NOV 2016, DOI: 10.1002/qua.25321

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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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    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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    Wave-function-based embedding potential for ion-covalent crystals

    International Journal of Quantum Chemistry

    Volume 116, Issue 3, February 5, 2016, Pages: 211–236, I. V. Abarenkov and M. A. Boyko

    Version of Record online : 11 NOV 2015, DOI: 10.1002/qua.25041

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    Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

    International Journal of Quantum Chemistry

    Volume 116, Issue 21, November 5, 2016, Pages: 1543–1574, Julien Bloino, Alberto Baiardi and Malgorzata Biczysko

    Version of Record online : 13 JUL 2016, DOI: 10.1002/qua.25188

  12. Solution of the “Classical” Schrödinger equation for a driven symmetric triple well: A comparison with its classical counterpart

    International Journal of Quantum Chemistry

    Volume 116, Issue 16, August 15, 2016, Pages: 1224–1243, Susmita Kar and Pratim Kumar Chattaraj

    Version of Record online : 17 MAY 2016, DOI: 10.1002/qua.25161

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    A general method to describe intersystem crossing dynamics in trajectory surface hopping

    International Journal of Quantum Chemistry

    Volume 115, Issue 18, September 15, 2015, Pages: 1215–1231, Sebastian Mai, Philipp Marquetand and Leticia González

    Version of Record online : 6 MAR 2015, DOI: 10.1002/qua.24891

  14. 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

  15. 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

  16. Position and momentum information-theoretic measures of the pseudoharmonic potential

    International Journal of Quantum Chemistry

    Volume 115, Issue 21, November 5, 2015, Pages: 1543–1552, W. A. Yahya, K. J. Oyewumi and K. D. Sen

    Version of Record online : 22 JUL 2015, DOI: 10.1002/qua.24971

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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

  18. 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

  19. 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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    Theory of time-dependent nonequilibrium transport through a single molecule in a nonorthogonal basis set

    International Journal of Quantum Chemistry

    Volume 117, Issue 1, January 5, 2017, Pages: 57–73, Miloš S. Dražić, Viktor Cerovski and Radomir Zikic

    Version of Record online : 1 NOV 2016, DOI: 10.1002/qua.25318