Search Results

There are 743 results for: content related to: Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach

  1. 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

  2. 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

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

  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

    Article first published 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

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

  5. You have free access to this content
    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

  6. You have free access to this content
    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

  7. 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

  8. You have free access to this content
    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

  9. 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

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

    International Journal of Quantum Chemistry

    Mohamed S. Abdelmonem, Afaf Abdel-Hady and Ibraheem Nasser

    Article first published online : 25 JUN 2015, DOI: 10.1002/qua.24968

  11. Electronic quantum trajectories in a quantum dot

    International Journal of Quantum Chemistry

    Volume 114, Issue 14, 15 July 2014, Pages: 920–930, Ciann-Dong Yang and Shih-Ming Huang

    Article first published online : 22 APR 2014, DOI: 10.1002/qua.24692

  12. You have free access to this content
    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

  13. Deflation techniques in quantum chemistry: Excited states from ground states

    International Journal of Quantum Chemistry

    Volume 113, Issue 22, 15 November 2013, Pages: 2478–2488, Ramón Alain Miranda-Quintana and Marco Martínez González

    Article first published online : 12 JUN 2013, DOI: 10.1002/qua.24486

  14. 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

    Article first published online : 21 FEB 2015, DOI: 10.1002/qua.24881

  15. You have free access to this content
    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

    Article first published online : 2 APR 2013, DOI: 10.1002/qua.24423

  16. 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

  17. 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

  18. You have free access to this content
    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

  19. You have free access to this content
    Understanding kernel ridge regression: Common behaviors from simple functions to density functionals

    International Journal of Quantum Chemistry

    Volume 115, Issue 16, August 15, 2015, Pages: 1115–1128, Kevin Vu, John C. Snyder, Li Li, Matthias Rupp, Brandon F. Chen, Tarek Khelif, Klaus-Robert Müller and Kieron Burke

    Article first published online : 26 MAY 2015, DOI: 10.1002/qua.24939

  20. Study of simulation method of time evolution of atomic and molecular systems by quantum electrodynamics

    International Journal of Quantum Chemistry

    Volume 114, Issue 23, December 5, 2014, Pages: 1567–1580, Kazuhide Ichikawa, Masahiro Fukuda and Akitomo Tachibana

    Article first published online : 28 JUN 2014, DOI: 10.1002/qua.24726