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There are 3453 results for: content related to: Influence of collision energy and reagent vibrational excitation on the dynamics of the reaction H + LiH

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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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    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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    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

  4. 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

  5. Reactivity dynamics of a confined molecule in presence of an external magnetic field

    International Journal of Quantum Chemistry

    Volume 115, Issue 3, February 5, 2015, Pages: 144–157, Munmun Khatua, Utpal Sarkar and Pratim Kumar Chattaraj

    Article first published online : 9 OCT 2014, DOI: 10.1002/qua.24801

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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. Gas storage of simple molecules in boron oxide nanocapsules

    International Journal of Quantum Chemistry

    Volume 113, Issue 20, 15 October 13, Pages: 2319–2332, Mehdi Zamani, Hossein A. Dabbagh and Hossein Farrokhpour

    Article first published online : 21 MAY 2013, DOI: 10.1002/qua.24456

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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

    Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Article first published online : 22 OCT 2014, DOI: 10.1002/qua.24808

  9. 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

  10. A theoretical study on the stability difference of the borane BnHn2− and carborane C2Bn−2Hn (5 ≤ n ≤ 7) clusters

    International Journal of Quantum Chemistry

    Rongbao Liao, Lanlan Chai and Yun Zhu

    Article first published online : 28 NOV 2014, DOI: 10.1002/qua.24834

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    Local response dispersion method: A Density-dependent dispersion correction for density functional theory

    International Journal of Quantum Chemistry

    Yasuhiro Ikabata and Hiromi Nakai

    Article first published online : 12 SEP 2014, DOI: 10.1002/qua.24786

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    Comparison of various types of coherence and emergent coherent systems

    International Journal of Quantum Chemistry

    Volume 113, Issue 19, 5 October 13, Pages: 2181–2199, Richard H. Squire, Norman H. March, Rebecca A. Minnick and Richard Turschmann

    Article first published online : 2 APR 2013, DOI: 10.1002/qua.24423

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    Time-dependent wavepacket diffusion method and its applications in organic semiconductors

    International Journal of Quantum Chemistry

    Lu Han, Yaling Ke, Xinxin Zhong and Yi Zhao

    Article first published online : 2 DEC 2014, DOI: 10.1002/qua.24833

  14. Performance of numerical atom-centered basis sets in the ground-state correlated calculations of noncovalent interactions: Water and methane dimer cases

    International Journal of Quantum Chemistry

    Volume 113, Issue 15, 5 August 13, Pages: 1899–1918, Maxim Zakharov

    Article first published online : 17 FEB 2013, DOI: 10.1002/qua.24407

  15. Accurate binding energies of hydrogen, halogen, and dihydrogen bonded complexes and cation enhanced binding strengths

    International Journal of Quantum Chemistry

    Volume 114, Issue 13, 5 July 2014, Pages: 885–894, Neetha Mohan and Cherumuttathu H. Suresh

    Article first published online : 17 APR 2014, DOI: 10.1002/qua.24688

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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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    Inverse quantum chemistry: Concepts and strategies for rational compound design

    International Journal of Quantum Chemistry

    Volume 114, Issue 13, 5 July 2014, Pages: 823–837, Thomas Weymuth and Markus Reiher

    Article first published online : 25 APR 2014, DOI: 10.1002/qua.24687

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    Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces

    International Journal of Quantum Chemistry

    Sergei Manzhos, Richard Dawes and Tucker Carrington

    Article first published online : 6 OCT 2014, DOI: 10.1002/qua.24795

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    Global optimization of clusters using electronic structure methods

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2091–2109, Sven Heiles and Roy L. Johnston

    Article first published online : 18 MAY 2013, DOI: 10.1002/qua.24462

  20. 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