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There are 7034 results for: content related to: Influence of bipolaron density on the transport properties of thermalized organic conductors

  1. Reactivity dynamics of a confined molecule in presence of an external magnetic field

    International Journal of Quantum Chemistry

    Volume 115, Issue 3, February 5, 2015, Pages: 144–157, Munmun Khatua, Utpal Sarkar and Pratim Kumar Chattaraj

    Article first published online : 9 OCT 2014, DOI: 10.1002/qua.24801

  2. 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

    Article first published online : 4 JUL 2013, DOI: 10.1002/qua.24509

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    Methods for describing open-shell systems: Following the trail of Rosa Caballol's research

    International Journal of Quantum Chemistry

    Volume 114, Issue 8, 15 April 2014, Pages: 481–492, Coen de Graaf and Mar Reguero

    Article first published online : 5 JAN 2014, DOI: 10.1002/qua.24601

  4. 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

    Article first published online : 2 JUL 2013, DOI: 10.1002/qua.24503

  5. Effective band gap reduction of titanium oxide semiconductors by codoping from first-principles calculations

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2546–2553, Xiaohui Yu, Tingjun Hou, Youyong Li, Xuhui Sun and Shuit-Tong Lee

    Article first published online : 28 JUN 2013, DOI: 10.1002/qua.24502

  6. Interaction energies between metal ions (Zn2+ and Cd2+) and biologically relevant ligands

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2554–2562, Emma Ahlstrand, Daniel Spångberg, Kersti Hermansson and Ran Friedman

    Article first published online : 23 JUL 2013, DOI: 10.1002/qua.24506

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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

    Article first published online : 14 MAR 2014, DOI: 10.1002/qua.24662

  8. Complex-scaling calculations for resonance states of he with screened coulomb potentials

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2569–2579, Li Guang Jiao and Yew Kam Ho

    Article first published online : 1 JUL 2013, DOI: 10.1002/qua.24504

  9. 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

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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

    Article first published online : 7 AUG 2013, DOI: 10.1002/qua.24528

  11. 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

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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

    Article first published online : 26 JUL 2013, DOI: 10.1002/qua.24521

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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

    Article first published online : 14 NOV 2013, DOI: 10.1002/qua.24578

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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

    Article first published online : 21 NOV 2013, DOI: 10.1002/qua.24580

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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

    Article first published online : 18 JUN 2014, DOI: 10.1002/qua.24721

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    Phase/current information descriptors and equilibrium states in molecules

    International Journal of Quantum Chemistry

    Roman F. Nalewajski

    Article first published online : 10 SEP 2014, DOI: 10.1002/qua.24750

  17. Regularization of the noisy Cauchy problem solution approximated by an energy-like method

    International Journal for Numerical Methods in Engineering

    Volume 95, Issue 4, 27 July 2013, Pages: 271–287, R. Rischette, T. N. Baranger and S. Andrieux

    Article first published online : 28 MAY 2013, DOI: 10.1002/nme.4501

  18. B-spline one-center method for molecular Hartree–Fock calculations

    International Journal of Quantum Chemistry

    Volume 114, Issue 7, 5 April 2014, Pages: 441–448, Shi-Lin Hu, Zeng-Xiu Zhao and Ting-Yun Shi

    Article first published online : 21 NOV 2013, DOI: 10.1002/qua.24582

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    Atomistic modeling toward high-efficiency carbon capture: A brief survey with a few illustrative examples

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 163–175, Amitesh Maiti

    Article first published online : 15 NOV 2013, DOI: 10.1002/qua.24579

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    Potential energy surface and bound states of the (X4Σ)KRb-K complex

    International Journal of Quantum Chemistry

    Volume 115, Issue 1, January 5, 2015, Pages: 19–27, David López-Durán, Néstor Aguirre, Gerardo Delgado-Barrio, Pablo Villarreal, Franco Gianturco and María de Lara-Castells

    Article first published online : 10 SEP 2014, DOI: 10.1002/qua.24759