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There are 886 results for: content related to: 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

  1. You have free access to this content
    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

  2. Geometry of the canonical Van Vleck transformation

    International Journal of Quantum Chemistry

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

    Version of Record online : 30 SEP 2015, DOI: 10.1002/qua.24992

  3. 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

    Version of Record online : 18 APR 2014, DOI: 10.1002/qua.24668

  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

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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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    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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    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

  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

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

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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

  11. 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

    Version of Record online : 24 MAY 2014, DOI: 10.1002/qua.24707

  12. An extensive study of transformation of the diatomics Hamiltonian operator from laboratory- to body-fixed frame

    International Journal of Quantum Chemistry

    Volume 115, Issue 8, April 15, 2015, Pages: 510–522, Reza Islampour and Mahsasadat Miralinaghi

    Version of Record online : 21 FEB 2015, DOI: 10.1002/qua.24881

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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

  14. Study of adiabatic connection in density functional theory with an accurate wavefunction for two-electron spherical systems

    International Journal of Quantum Chemistry

    Volume 117, Issue 8, April 15, 2017, Rabeet Singh Chauhan and Manoj K. Harbola

    Version of Record online : 3 FEB 2017, DOI: 10.1002/qua.25344

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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

  16. 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

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    Classical and quantum dynamics at surfaces: Basic concepts from simple models

    International Journal of Quantum Chemistry

    Volume 116, Issue 21, November 5, 2016, Pages: 1575–1602, Matteo Bonfanti and Rocco Martinazzo

    Version of Record online : 7 JUL 2016, DOI: 10.1002/qua.25192

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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

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    Quantum monte carlo methods for constrained systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 10, 15 May 2014, Pages: 611–625, Sarah Wolf, Emanuele Curotto and Massimo Mella

    Version of Record online : 28 FEB 2014, DOI: 10.1002/qua.24647

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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