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There are 1195 results for: content related to: Gas storage of simple molecules in boron oxide nanocapsules

  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

    Article first published online : 25 MAY 2015, DOI: 10.1002/qua.24898

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    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

    Article first published online : 10 JUN 2015, DOI: 10.1002/qua.24931

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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

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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

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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

    Article first published 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

    Article first published online : 18 JUN 2014, DOI: 10.1002/qua.24721

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    Analytic energy derivatives in relativistic quantum chemistry

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1108–1127, Lan Cheng, Stella Stopkowicz and Jürgen Gauss

    Article first published online : 24 FEB 2014, DOI: 10.1002/qua.24636

  8. 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

    Article first published 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

    Article first published online : 11 FEB 2015, DOI: 10.1002/qua.24872

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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

  11. 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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    Geometric phases in quantum information

    International Journal of Quantum Chemistry

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

    Article first published online : 30 MAY 2015, DOI: 10.1002/qua.24941

  13. Embedding of the saddle point of index two on the PES of the ring opening of cyclobutene

    International Journal of Quantum Chemistry

    Volume 115, Issue 23, December 5, 2015, Pages: 1635–1649, Wolfgang Quapp and Josep Maria Bofill

    Article first published online : 27 AUG 2015, DOI: 10.1002/qua.24996

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    Calculation of response properties with the normalized elimination of the small component method

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 993–1005, Michael Filatov, Wenli Zou and Dieter Cremer

    Article first published online : 14 NOV 2013, DOI: 10.1002/qua.24578

  15. Deflation techniques in quantum chemistry: Excited states from ground states

    International Journal of Quantum Chemistry

    Volume 113, Issue 22, 15 November 2013, Pages: 2478–2488, Ramón Alain Miranda-Quintana and Marco Martínez González

    Article first published online : 12 JUN 2013, DOI: 10.1002/qua.24486

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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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    CRYSTAL14: A program for the ab initio investigation of crystalline solids

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1287–1317, Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio M. Zicovich-Wilson, Bartolomeo Civalleri, Silvia Casassa, Lorenzo Maschio, Matteo Ferrabone, Marco De La Pierre, Philippe D'Arco, Yves Noël, Mauro Causà, Michel Rérat and Bernard Kirtman

    Article first published online : 11 MAR 2014, DOI: 10.1002/qua.24658

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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

    Article first published online : 16 JUN 2015, DOI: 10.1002/qua.24943

  19. Spherical confinement of coulombic systems inside an impenetrable box: H atom and the Hulthén potential

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 937–947, Amlan K. Roy

    Article first published online : 10 MAY 2015, DOI: 10.1002/qua.24929

  20. 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