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There are 9738 results for: content related to: Hydration structure of Na + , K + , F − , and Cl − in ambient and supercritical water: A quantum mechanics/molecular mechanics study

  1. You have free access to this content
    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

  4. You have full text access to this OnlineOpen article
    Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 948–982, Matteo Piccardo, Julien Bloino and Vincenzo Barone

    Version of Record online : 10 JUN 2015, DOI: 10.1002/qua.24931

  5. On giant components and treewidth in the layers model

    Random Structures & Algorithms

    Volume 48, Issue 3, May 2016, Pages: 524–545, Uriel Feige, Jonathan Hermon and Daniel Reichman

    Version of Record online : 7 JUL 2015, DOI: 10.1002/rsa.20597

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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

  7. 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

  8. Coupled finite element – hierarchical boundary element methods for dynamic soil–structure interaction in the frequency domain

    International Journal for Numerical Methods in Engineering

    Volume 97, Issue 7, 17 February 2014, Pages: 505–530, P. Coulier, S. François, G. Lombaert and G. Degrande

    Version of Record online : 20 NOV 2013, DOI: 10.1002/nme.4597

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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

  10. 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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    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808

  12. 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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    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

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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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    Improving approximate determination of the noninteracting electronic kinetic energy density from electron density

    International Journal of Quantum Chemistry

    Volume 116, Issue 3, February 5, 2016, Pages: 237–246, Andrey A. Astakhov, Adam I. Stash and Vladimir G. Tsirelson

    Version of Record online : 16 JUN 2015, DOI: 10.1002/qua.24957

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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

    Version of Record online : 7 AUG 2013, DOI: 10.1002/qua.24528

  17. 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

  18. Stabilized boundary element methods for low-frequency electromagnetic scattering

    Mathematical Methods in the Applied Sciences

    Volume 35, Issue 5, 30 March 2012, Pages: 574–597, Lucy Weggler

    Version of Record online : 16 FEB 2012, DOI: 10.1002/mma.1597

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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

  20. Static and dynamic properties of [hkl] low-symmetry trilayers

    physica status solidi (b)

    Volume 253, Issue 5, May 2016, Pages: 929–941, K. R. Celino, C. H. Costa, C. G. Bezerra and C. Chesman

    Version of Record online : 25 JAN 2016, DOI: 10.1002/pssb.201552597