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There are 834281 results for: content related to: Corrigendum: Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states

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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

  2. 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

  3. 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

  4. 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

  5. Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 57–65, Elizabeth C. Beret, Merel M. van Wijk and Luca M. Ghiringhelli

    Version of Record online : 2 JUL 2013, DOI: 10.1002/qua.24503

  6. 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

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    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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    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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    Calculation of response properties with the normalized elimination of the small component method

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 993–1005, Michael Filatov, Wenli Zou and Dieter Cremer

    Version of Record online : 14 NOV 2013, DOI: 10.1002/qua.24578

  10. Theoretical study of the triplet state aryl cations recombination: A possible route to unusually stable doubly charged biphenyl cations

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2580–2588, Sergey V. Bondarchuk, Boris F. Minaev and Alexander Yu. Fesak

    Version of Record online : 4 JUL 2013, DOI: 10.1002/qua.24509

  11. 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

    Version of Record online : 12 JUN 2013, DOI: 10.1002/qua.24486

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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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    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

  14. Comment on “Density and physical current density functional theory”

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 233–236, Xiao-Yin Pan and Viraht Sahni

    Version of Record online : 26 AUG 2013, DOI: 10.1002/qua.24532

  15. Comment on “CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitions”

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2634–2636, Michael Chrysos and David Kremer

    Version of Record online : 15 JUL 2013, DOI: 10.1002/qua.24514

  16. 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

  17. 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

    Version of Record online : 9 DEC 2013, DOI: 10.1002/qua.24594

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    Global optimization of clusters using electronic structure methods

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2091–2109, Sven Heiles and Roy L. Johnston

    Version of Record online : 18 MAY 2013, DOI: 10.1002/qua.24462

  19. Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2163–2171, Mihai V. Putz and Pratim K. Chattaraj

    Version of Record online : 4 JUN 2013, DOI: 10.1002/qua.24473

  20. 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

    Version of Record online : 20 DEC 2013, DOI: 10.1002/qua.24598