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There are 23455 results for: content related to: The influence of benzene rings on aromatic pathways in the porphyrins

  1. 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

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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

  3. 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

  4. 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

    Article first published online : 5 NOV 2013, DOI: 10.1002/qua.24575

  5. Analytical gradients of the second-order Møller–Plesset energy using Cholesky decompositions

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 321–327, Jonas Boström, Valera Veryazov, Francesco Aquilante, Thomas Bondo Pedersen and Roland Lindh

    Article first published online : 25 OCT 2013, DOI: 10.1002/qua.24563

  6. Israfil I. Guseinov: A pioneer of the quantum theory of atomic, molecular, and nuclear systems*

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 361–366, Bahtiyar A. Mamedov

    Article first published online : 5 NOV 2013, DOI: 10.1002/qua.24574

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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

    António J. C. Varandas

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

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    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

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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

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

  10. Presentation of a new index for estimation of aromaticity in halo- and cyanobenzenes: The role of potential energy in aromaticity

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 154–161, Ali Ebrahimi, Najmeh Mostafavi and Pouya Karimi

    Article first published online : 26 AUG 2013, DOI: 10.1002/qua.24534

  11. 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

    Article first published online : 9 DEC 2013, DOI: 10.1002/qua.24594

  12. 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

    Article first published online : 20 DEC 2013, DOI: 10.1002/qua.24598

  13. 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

  14. Hydration structure of Na+, K+, F, and Cl in ambient and supercritical water: A quantum mechanics/molecular mechanics study

    International Journal of Quantum Chemistry

    Haibo Ma

    Article first published online : 20 DEC 2013, DOI: 10.1002/qua.24597

  15. 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

  16. 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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    Invariance of molecular response properties under a coordinate translation

    International Journal of Quantum Chemistry

    Paolo Lazzeretti

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

  18. Electronic and magnetic properties of iron adsorption on graphene with double hexagonal geometry

    International Journal of Quantum Chemistry

    Volume 114, Issue 7, 5 April 2014, Pages: 463–467, Sufyan Naji, Adil Belhaj, Hicham Labrim, Mohamed Bhihi, Abdelilah Benyoussef and Abdallah El Kenz

    Article first published online : 3 DEC 2013, DOI: 10.1002/qua.24592

  19. UC-Curve: A highly compact 2D graphical representation of protein sequences

    International Journal of Quantum Chemistry

    Volume 114, Issue 6, 15 March 2014, Pages: 409–415, Yushuang Li, Qian Liu, Xiaoqi Zheng and Ping-an He

    Article first published online : 21 NOV 2013, DOI: 10.1002/qua.24581

  20. Hohenberg–Kohn theorems in the presence of magnetic field

    International Journal of Quantum Chemistry

    Andre Laestadius and Michael Benedicks

    Article first published online : 18 APR 2014, DOI: 10.1002/qua.24668