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There are 12529 results for: content related to: TD-DFT benchmarks: A review

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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

  2. What are the spectroscopic properties of HFC-32? Answers from DFT

    International Journal of Quantum Chemistry

    Volume 114, Issue 21, November 5, 2014, Pages: 1472–1485, Nicola Tasinato

    Version of Record online : 28 MAY 2014, DOI: 10.1002/qua.24716

  3. 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

  4. Backbiting and β-scission reactions in free-radical polymerization of methyl acrylate

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 345–360, Shi Liu, Sriraj Srinivasan, Michael C. Grady, Masoud Soroush and Andrew M. Rappe

    Version of Record online : 19 NOV 2013, DOI: 10.1002/qua.24572

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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

  6. Structural and charge-transfer properties of indolylfulgides

    International Journal of Quantum Chemistry

    Volume 113, Issue 15, 5 August 13, Pages: 1949–1955, Michael B. Tsinberg, Rohith Chindam and Jonathan D. Gough

    Version of Record online : 5 MAR 2013, DOI: 10.1002/qua.24421

  7. Photomagnetic and nonlinear optical properties in cis-trans green fluoroprotein chromophore coupled Bis-imino nitroxide diradicals

    International Journal of Quantum Chemistry

    Volume 115, Issue 21, November 5, 2015, Pages: 1561–1572, Debojit Bhattacharya, Suranjan Shil, Anirban Misra, Laimutis Bytautas and Douglas J. Klein

    Version of Record online : 22 JUL 2015, DOI: 10.1002/qua.24981

  8. You have full text access to this OnlineOpen article
    Benchmarking density functionals in conjunction with Grimme's dispersion correction for noble gas dimers (Ne2, Ar2, Kr2, Xe2, Rn2)

    International Journal of Quantum Chemistry

    Attila Kovács, Jan Cz. Dobrowolski, Sławomir Ostrowski and Joanna E. Rode

    Version of Record online : 9 FEB 2017, DOI: 10.1002/qua.25358

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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

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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

    Version of Record online : 11 MAR 2014, DOI: 10.1002/qua.24658

  11. 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

    Version of Record online : 21 MAY 2013, DOI: 10.1002/qua.24456

  12. Nature of closed- and open-shell interactions between noble metals and rare gas atoms

    International Journal of Quantum Chemistry

    Volume 113, Issue 16, 15 August 13, Pages: 1981–1991, Zahra Jamshidi, Kiomars Eskandari and S. Mohammad Azami

    Version of Record online : 16 MAR 2013, DOI: 10.1002/qua.24427

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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

  14. 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

  15. 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

  16. Double hybrid density-functional theory using the coulomb-attenuating method

    International Journal of Quantum Chemistry

    Volume 114, Issue 18, September 15, 2014, Pages: 1199–1211, Yann Cornaton and Emmanuel Fromager

    Version of Record online : 17 APR 2014, DOI: 10.1002/qua.24682

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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

  18. Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater-type basis sets

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 689–695, Vladimir Rossikhin, Eugene Voronkov, Sergiy Okovytyy, Tetiana Sergeieva, Karina Kapusta and Jerzy Leszczynski

    Version of Record online : 6 FEB 2014, DOI: 10.1002/qua.24617

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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

    Version of Record online : 18 MAY 2013, DOI: 10.1002/qua.24462

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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

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