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There are 912 results for: content related to: A comparative DFT study on the mechanism of olefin epoxidation catalyzed by substituted binuclear peroxotungstates ([SeO 4 WO(O 2 ) 2 MO(O 2 ) 2 ] n − (M = Ti IV , V V , Ta V , Mo VI , W VI , Tc VII , and Re VII ))

  1. You have free access to this content
    Theoretical investigation of NH3-SCR processes over zeolites: A review

    International Journal of Quantum Chemistry

    Yu Mao, Hai-Feng Wang and P. Hu

    Article first published online : 13 DEC 2014, DOI: 10.1002/qua.24844

  2. State-to-state reaction dynamics for the reactions of atom N with radicals

    International Journal of Quantum Chemistry

    Xixi Hu, Changjian Xie and Daiqian Xie

    Article first published online : 6 DEC 2014, DOI: 10.1002/qua.24839

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    Milestones in graphical bioinformatics

    International Journal of Quantum Chemistry

    Volume 113, Issue 22, 15 November 2013, Pages: 2413–2446, Milan Randić, Marjana Novič and Dejan Plavšić

    Article first published online : 7 JUN 2013, DOI: 10.1002/qua.24479

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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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    Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2110–2142, Art D. Bochevarov, Edward Harder, Thomas F. Hughes, Jeremy R. Greenwood, Dale A. Braden, Dean M. Philipp, David Rinaldo, Mathew D. Halls, Jing Zhang and Richard A. Friesner

    Article first published online : 4 JUL 2013, DOI: 10.1002/qua.24481

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    Application of quantum calculations in the chemical industry—An overview

    International Journal of Quantum Chemistry

    Volume 115, Issue 3, February 5, 2015, Pages: 107–136, Peter Deglmann, Ansgar Schäfer and Christian Lennartz

    Article first published online : 11 NOV 2014, DOI: 10.1002/qua.24811

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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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    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

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    The bonding characteristics, electronic and magnetic properties of organometallic sandwich clusters and nanowires

    International Journal of Quantum Chemistry

    Xiaojing Yao, Xiuyun Zhang and Jinlan Wang

    Article first published online : 20 JAN 2015, DOI: 10.1002/qua.24843

  10. 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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    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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    Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1239–1252, Juan Andrés, Patricio González-Navarrete and Vicent Sixte Safont

    Article first published online : 14 MAR 2014, DOI: 10.1002/qua.24665

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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

  14. Theoretical investigation of geometry and stability of small lithium-iodide LinI (n = 2–6) clusters

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 192–208, Milan Z. Milovanović and Stanka V. Jerosimić

    Article first published online : 16 SEP 2013, DOI: 10.1002/qua.24542

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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

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

    International Journal of Quantum Chemistry

    Volume 115, Issue 4, February 15, 2015, Pages: 216–223, 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

    Volume 115, Issue 5, March 5, 2015, Pages: 309–324, Yasuhiro Ikabata and Hiromi Nakai

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

  18. 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

  19. HONPAS: A linear scaling open-source solution for large system simulations

    International Journal of Quantum Chemistry

    Xinming Qin, Honghui Shang, Hongjun Xiang, Zhenyu Li and Jinlong Yang

    Article first published online : 2 DEC 2014, DOI: 10.1002/qua.24837

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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

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