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There are 1698 results for: content related to: Direct delocalization for calculating electron transfer in fullerenes

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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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    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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    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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    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

  5. 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

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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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    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

  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

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    Nonadditive kinetic potentials from inverted Kohn–Sham problem

    International Journal of Quantum Chemistry

    Mojdeh Banafsheh and Tomasz Adam Wesolowski

    Version of Record online : 12 JUN 2017, DOI: 10.1002/qua.25410

  11. Study of adiabatic connection in density functional theory with an accurate wavefunction for two-electron spherical systems

    International Journal of Quantum Chemistry

    Volume 117, Issue 8, April 15, 2017, Rabeet Singh Chauhan and Manoj K. Harbola

    Version of Record online : 3 FEB 2017, DOI: 10.1002/qua.25344

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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

  14. Geometry of the canonical Van Vleck transformation

    International Journal of Quantum Chemistry

    Volume 115, Issue 24, December 15, 2015, Pages: 1691–1708, Flemming Jørgensen

    Version of Record online : 30 SEP 2015, DOI: 10.1002/qua.24992

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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

  18. Assessment of model chemistries for hydrofluoropolyethers: A DFT/M08-HX benchmark study

    International Journal of Quantum Chemistry

    Volume 117, Issue 15, August 5, 2017, Luís P. Viegas

    Version of Record online : 5 APR 2017, DOI: 10.1002/qua.25381

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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

  20. 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