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There are 18008 results for: content related to: LOWDIN: The any particle molecular orbital code

  1. You have free access to this content
    P.-O. Löwdin and the International Journal of Quantum Chemistry: A kaleidoscopic agenda for quantum chemistry

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 116–127, Ana Simões and Kostas Gavroglu

    Version of Record online : 2 SEP 2013, DOI: 10.1002/qua.24536

  2. Application of Löwdin's canonical orthogonalization method to the Slater-type orbital configuration-interaction basis set

    International Journal of Quantum Chemistry

    Volume 115, Issue 7, April 5, 2015, Pages: 434–441, Li Guang Jiao and Yew Kam Ho

    Version of Record online : 24 JAN 2015, DOI: 10.1002/qua.24867

  3. Charge distribution in Mn(salen) complexes

    International Journal of Quantum Chemistry

    Volume 114, Issue 8, 15 April 2014, Pages: 525–533, Filipe Teixeira, Ricardo Mosquera, André Melo, Cristina Freire and Maria Natália D. S. Cordeiro

    Version of Record online : 4 JAN 2014, DOI: 10.1002/qua.24604

  4. You have full text access to this OnlineOpen article
    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

    Version of Record online : 4 JUL 2013, DOI: 10.1002/qua.24481

  5. 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

    Version of Record online : 10 FEB 2014, DOI: 10.1002/qua.24620

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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

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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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    Quantum chemistry and its “ages”

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 963–982, Cleanthes A. Nicolaides

    Version of Record online : 24 FEB 2014, DOI: 10.1002/qua.24640

  9. Theoretical study of the triplet state aryl cations recombination: A possible route to unusually stable doubly charged biphenyl cations

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2580–2588, Sergey V. Bondarchuk, Boris F. Minaev and Alexander Yu. Fesak

    Version of Record online : 4 JUL 2013, DOI: 10.1002/qua.24509

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    A general method to describe intersystem crossing dynamics in trajectory surface hopping

    International Journal of Quantum Chemistry

    Volume 115, Issue 18, September 15, 2015, Pages: 1215–1231, Sebastian Mai, Philipp Marquetand and Leticia González

    Version of Record online : 6 MAR 2015, DOI: 10.1002/qua.24891

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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

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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

  13. Localized directed orbitals representing chemical bonds in ion-covalent crystals

    International Journal of Quantum Chemistry

    Volume 113, Issue 14, 15 July 2013, Pages: 1868–1876, Igor V. Abarenkov, Maksim A. Boyko and Peter V. Sushko

    Version of Record online : 6 DEC 2012, DOI: 10.1002/qua.24367

  14. 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

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    The validities of centrifugal sudden approximations in chemical reaction dynamics

    International Journal of Quantum Chemistry

    Volume 115, Issue 13, July 5, 2015, Pages: 803–816, Tianshu Chu, Dongyue Liang, Jinmei Xu and Shunle Dong

    Version of Record online : 6 APR 2015, DOI: 10.1002/qua.24913

  16. Effective band gap reduction of titanium oxide semiconductors by codoping from first-principles calculations

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2546–2553, Xiaohui Yu, Tingjun Hou, Youyong Li, Xuhui Sun and Shuit-Tong Lee

    Version of Record online : 28 JUN 2013, DOI: 10.1002/qua.24502

  17. A molecular study of tetrakis(p-methoxyphenyl)porphyrin and its Zn(II) complex as discotic liquid crystals

    International Journal of Quantum Chemistry

    Volume 113, Issue 20, 15 October 13, Pages: 2287–2294, Ximena Zarate, Eduardo Schott, Leonor Alvarado-Soto and Todd C. Sutherland

    Version of Record online : 9 APR 2013, DOI: 10.1002/qua.24450

  18. Interaction energies between metal ions (Zn2+ and Cd2+) and biologically relevant ligands

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2554–2562, Emma Ahlstrand, Daniel Spångberg, Kersti Hermansson and Ran Friedman

    Version of Record online : 23 JUL 2013, DOI: 10.1002/qua.24506

  19. You have full text access to this OnlineOpen article
    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

    Version of Record online : 7 AUG 2013, DOI: 10.1002/qua.24528

  20. Geometry of the canonical Van Vleck transformation

    International Journal of Quantum Chemistry

    Volume 115, Issue 24, December 15, 2015, Pages: 1691–1708, Flemming Jørgensen

    Version of Record online : 30 SEP 2015, DOI: 10.1002/qua.24992