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There are 9797 results for: content related to: Theoretical study on the electronic structures and optical properties of blue-green and blue phosphorescent iridium(III) complexes with tetraphenylimidodiphosphinate ligand

  1. Design of high-performance chlorine type dyes for dye-sensitized solar cells

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 222–232, Yuan-chao Li, Ya-qing Feng, Ya-ting Wang, Chen-cheng Fan, Xiu-jun Liu, Xiang-gao Li and Bao Zhang

    Article first published online : 19 SEP 2013, DOI: 10.1002/qua.24547

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    Quantum chemistry and its “ages”

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 963–982, Cleanthes A. Nicolaides

    Article first published online : 24 FEB 2014, DOI: 10.1002/qua.24640

  3. Intermediate carbene formation in the reaction of thioamides with phosphorus (III) derivatives: Quantum chemical investigation

    International Journal of Quantum Chemistry

    Volume 114, Issue 4, 15 February 2014, Pages: 241–248, Alexander B. Rozhenko, Sergiy S. Mykhaylychenko, Nadiya V. Pikun, Yuriy G. Shermolovich and Jerzy Leszczynski

    Article first published online : 8 OCT 2013, DOI: 10.1002/qua.24546

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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

  5. Error estimation and model adaptation for a stochastic-deterministic coupling method based on the Arlequin framework

    International Journal for Numerical Methods in Engineering

    Volume 96, Issue 2, 12 October 2013, Pages: 87–109, C. Zaccardi, L. Chamoin, R. Cottereau and H. Ben Dhia

    Article first published online : 16 JUL 2013, DOI: 10.1002/nme.4540

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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

  7. Effective resistances for ladder-like chains

    International Journal of Quantum Chemistry

    Volume 114, Issue 24, December 15, 2014, Pages: 1670–1677, Angeles Carmona, Andres M. Encinas and Margarida Mitjana

    Article first published online : 24 JUL 2014, DOI: 10.1002/qua.24740

  8. Theoretical investigation of geometry and stability of small lithium-iodide LinI (n = 2–6) clusters

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 192–208, Milan Z. Milovanović and Stanka V. Jerosimić

    Article first published online : 16 SEP 2013, DOI: 10.1002/qua.24542

  9. T2 relaxometry with indirect echo compensation from highly undersampled data

    Magnetic Resonance in Medicine

    Volume 70, Issue 4, October 2013, Pages: 1026–1037, Chuan Huang, Ali Bilgin, Tomoe Barr and Maria I. Altbach

    Article first published online : 19 NOV 2012, DOI: 10.1002/mrm.24540

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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

  12. 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

  13. 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

  14. Thermodynamic and kinetic study of ibuprofen with hydroxyl radical: A density functional theory approach

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 74–83, Ruiyang Xiao, Matthew Noerpel, Hoi Ling Luk, Zongsu Wei and Richard Spinney

    Article first published online : 22 JUL 2013, DOI: 10.1002/qua.24518

  15. 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

  16. Ab initio chemical kinetics for the unimolecular decomposition of Si2H5 radical and related reverse bimolecular reactions

    International Journal of Quantum Chemistry

    Volume 114, Issue 4, 15 February 2014, Pages: 278–288, Shang-Ying Wu, Yun-Min Lee, Jong-Shinn Wu and Ming-Chang Lin

    Article first published online : 7 OCT 2013, DOI: 10.1002/qua.24557

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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

  18. 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

  19. 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

  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

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