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There are 12297 results for: content related to: Theoretical investigations on C 2 H 4 Nb complex as a potential hydrogen storage system, using moller–plesset (MP2) and density functional theory

  1. You have free access to this content
    Quantum chemical studies of asymmetric reactions: Historical aspects and recent examples

    International Journal of Quantum Chemistry

    Volume 115, Issue 18, September 15, 2015, Pages: 1232–1249, Kathrin H. Hopmann

    Version of Record online : 18 FEB 2015, DOI: 10.1002/qua.24882

  2. Molecular design of corrole-based D-π-A sensitizers for dye-sensitized solar cell applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 12, June 15, 2015, Pages: 745–752, Malladi Srikanth, Garikapati Narahari Sastry and Yarasi Soujanya

    Version of Record online : 4 MAR 2015, DOI: 10.1002/qua.24888

  3. 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

  4. Theoretical study of the vibrational frequencies of carbon disulfide

    International Journal of Quantum Chemistry

    Volume 114, Issue 6, 15 March 2014, Pages: 429–435, Zerong Daniel Wang, Meagan Hysmith, Motoko Yoshida, Ben George and Perla Cristina Quintana

    Version of Record online : 25 NOV 2013, DOI: 10.1002/qua.24586

  5. Intermolecular interactions of a size-expanded guanine analogue with gold nanoclusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 19, 5 October 13, Pages: 2234–2242, Laibin Zhang, Tingqi Ren, Xiuqin Yang, Liuzhu Zhou and Xiaoming Li

    Version of Record online : 20 MAR 2013, DOI: 10.1002/qua.24436

  6. A theoretical study of the effects of transition metal dopants on the adsorption and dissociation of hydrogen on nickel clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 15, 5 August 13, Pages: 1940–1948, Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Hiroshi Mizuseki and Yoshiyuki Kawazoe

    Version of Record online : 26 FEB 2013, DOI: 10.1002/qua.24418

  7. Theoretical investigation on icosahedral C60(FeCp)12: A hybrid of C60 and ferrocene

    International Journal of Quantum Chemistry

    Volume 115, Issue 22, November 15, 2015, Pages: 1621–1628, Chang Xu, Longjiu Cheng and Jinlong Yang

    Version of Record online : 18 AUG 2015, DOI: 10.1002/qua.24995

  8. Theoretical insights into the absorption and emission properties of blue luminescent copper(I) complexes based on the pyrazolyl-pyridine ligands

    International Journal of Quantum Chemistry

    Volume 114, Issue 24, December 15, 2014, Pages: 1685–1691, Qiang Li, Sheng-Xian Xu, Jing-Lan Wang, Hong-Ying Xia, Feng Zhao and Yi-Bo Wang

    Version of Record online : 12 AUG 2014, DOI: 10.1002/qua.24746

  9. Monometallic cyanide cluster fullerene YCN@C78: A theoretical prediction

    International Journal of Quantum Chemistry

    Volume 115, Issue 12, June 15, 2015, Pages: 779–784, Li-Juan Zhao and Dong-Lai Wang

    Version of Record online : 13 MAR 2015, DOI: 10.1002/qua.24903

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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

  11. Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters

    International Journal of Quantum Chemistry

    Volume 114, Issue 14, 15 July 2014, Pages: 931–942, Alan Miralrio and Luis Enrique Sansores

    Version of Record online : 2 MAY 2014, DOI: 10.1002/qua.24693

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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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    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

    Version of Record online : 21 NOV 2013, DOI: 10.1002/qua.24580

  14. Emerging polymorphism in nanostructured TiO2: Quantum chemical comparison of anatase, rutile, and brookite clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2611–2620, Marta Gałyńska and Petter Persson

    Version of Record online : 31 JUL 2013, DOI: 10.1002/qua.24522

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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

    Version of Record online : 24 FEB 2014, DOI: 10.1002/qua.24636

  16. A density functional theory study on lewis acid-catalyzed transesterification of β-oxodithioesters

    International Journal of Quantum Chemistry

    Volume 114, Issue 13, 5 July 2014, Pages: 862–868, Xiaokang Guo, Lihui Chen, Yanyan Zhu, Anqi Zhang, Donghui Wei and Mingsheng Tang

    Version of Record online : 17 MAR 2014, DOI: 10.1002/qua.24669

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    TD-DFT benchmarks: A review

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2019–2039, Adèle D. Laurent and Denis Jacquemin

    Version of Record online : 9 APR 2013, DOI: 10.1002/qua.24438

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    Theoretical investigation of NH3-SCR processes over zeolites: A review

    International Journal of Quantum Chemistry

    Volume 115, Issue 10, May 15, 2015, Pages: 618–630, Yu Mao, Hai-Feng Wang and P. Hu

    Version of Record online : 13 DEC 2014, DOI: 10.1002/qua.24844

  19. Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons

    International Journal of Quantum Chemistry

    Volume 115, Issue 24, December 15, 2015, Pages: 1718–1725, John J. Determan, Salvador Moncho, Edward N. Brothers and Benjamin G. Janesko

    Version of Record online : 27 AUG 2015, DOI: 10.1002/qua.24998

  20. 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

    Version of Record online : 10 MAY 2015, DOI: 10.1002/qua.24929