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There are 1526 results for: content related to: Theory and calculation for the electronic coupling in excitation energy transfer

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    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

    Version of Record online : 25 MAY 2015, DOI: 10.1002/qua.24898

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    Kinetic-energy-density dependent semilocal exchange-correlation functionals

    International Journal of Quantum Chemistry

    Volume 116, Issue 22, November 15, 2016, Pages: 1641–1694, Fabio Della Sala, Eduardo Fabiano and Lucian A. Constantin

    Version of Record online : 1 SEP 2016, DOI: 10.1002/qua.25224

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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

    Version of Record online : 18 JUN 2014, DOI: 10.1002/qua.24721

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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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    Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

    International Journal of Quantum Chemistry

    Volume 116, Issue 21, November 5, 2016, Pages: 1543–1574, Julien Bloino, Alberto Baiardi and Malgorzata Biczysko

    Version of Record online : 13 JUL 2016, DOI: 10.1002/qua.25188

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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

  7. 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

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    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

    Version of Record online : 4 APR 2015, DOI: 10.1002/qua.24901

  9. 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

  10. 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

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    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

    Version of Record online : 11 FEB 2015, DOI: 10.1002/qua.24872

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    Geometric phases in quantum information

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1311–1326, Erik Sjöqvist

    Version of Record online : 30 MAY 2015, DOI: 10.1002/qua.24941

  13. Theory of time-dependent nonequilibrium transport through a single molecule in a nonorthogonal basis set

    International Journal of Quantum Chemistry

    Volume 117, Issue 1, January 5, 2017, Pages: 57–73, Miloš S. Dražić, Viktor Cerovski and Radomir Zikic

    Version of Record online : 1 NOV 2016, DOI: 10.1002/qua.25318

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    Classical and quantum dynamics at surfaces: Basic concepts from simple models

    International Journal of Quantum Chemistry

    Volume 116, Issue 21, November 5, 2016, Pages: 1575–1602, Matteo Bonfanti and Rocco Martinazzo

    Version of Record online : 7 JUL 2016, DOI: 10.1002/qua.25192

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    Chemical and ionization potentials: Relation via the Pauli potential and NOF theory

    International Journal of Quantum Chemistry

    Volume 116, Issue 11, June 5, 2016, Pages: 805–818, M. Piris and N. H. March

    Version of Record online : 4 NOV 2015, DOI: 10.1002/qua.25039

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    Wave-function-based embedding potential for ion-covalent crystals

    International Journal of Quantum Chemistry

    Volume 116, Issue 3, February 5, 2016, Pages: 211–236, I. V. Abarenkov and M. A. Boyko

    Version of Record online : 11 NOV 2015, DOI: 10.1002/qua.25041

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    The radical pair mechanism and the avian chemical compass: Quantum coherence and entanglement

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1327–1341, Yiteng Zhang, Gennady P. Berman and Sabre Kais

    Version of Record online : 16 JUN 2015, DOI: 10.1002/qua.24943

  18. 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

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    Quantumness of correlations and Maxwell's demon in molecular excitations created by neutron scattering

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 909–929, C. A. Chatzidimitriou-Dreismann

    Version of Record online : 15 MAY 2015, DOI: 10.1002/qua.24935

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

    International Journal of Quantum Chemistry

    Volume 116, Issue 12, June 15, 2016, Pages: 897–907, Mohamed S. Abdelmonem, Afaf Abdel-Hady and Ibraheem Nasser

    Version of Record online : 25 JUN 2015, DOI: 10.1002/qua.24968