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There are 12283 results for: content related to: Theoretical studies of Au m and PtAu n clusters and their N 2 and O 2 adsorption complexes

  1. The Rayleigh-Schrödinger perturbation series of quasi-degenerate systems

    International Journal of Quantum Chemistry

    Volume 112, Issue 10, 15 May 2012, Pages: 2256–2266, Christian Brouder, Gérard H.E. Duchamp, Frédéric Patras and Gábor Z. Tóth

    Article first published online : 13 SEP 2011, DOI: 10.1002/qua.23201

  2. Coupled-cluster theory for the polarizable continuum model. III. A response theory for molecules in solution

    International Journal of Quantum Chemistry

    Volume 112, Issue 13, 5 July 2012, Pages: 2547–2560, R. Cammi

    Article first published online : 21 JAN 2012, DOI: 10.1002/qua.23271

  3. Complete set of solutions of the generalized Bloch equation

    International Journal of Quantum Chemistry

    Volume 80, Issue 4-5, 2000, Pages: 757–781, K. Kowalski and P. Piecuch

    Article first published online : 20 OCT 2000, DOI: 10.1002/1097-461X(2000)80:4/5<757::AID-QUA25>3.0.CO;2-A

  4. The evaluation of spin-density matrices within the graphically contracted function method

    International Journal of Quantum Chemistry

    Volume 109, Issue 15, December 2009, Pages: 3552–3563, Gergely Gidofalvi and Ron Shepard

    Article first published online : 22 JUL 2009, DOI: 10.1002/qua.22320

  5. Modeling of properties of amino acids with random, semirandom, and molecular connectivity descriptors

    International Journal of Quantum Chemistry

    Volume 112, Issue 10, 15 May 2012, Pages: 2267–2274, Lionello Pogliani

    Article first published online : 29 JUL 2011, DOI: 10.1002/qua.23202

  6. Unpaired electrons at the second-order reduced density matrix level: Covalent bonding, and coulomb and fermi correlations in closed shell systems

    International Journal of Quantum Chemistry

    Volume 113, Issue 13, 5 July 2013, Pages: 1775–1786, Padeleimon Karafiloglou and Katerina Kyriakidou

    Article first published online : 6 FEB 2013, DOI: 10.1002/qua.24399

  7. Study of simulation method of time evolution in rigged QED

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 190–202, Kazuhide Ichikawa, Masahiro Fukuda and Akitomo Tachibana

    Article first published online : 7 APR 2012, DOI: 10.1002/qua.24087

  8. Electronic structure and chemical bonding in the ground and low-lying electronic states of Ta2

    International Journal of Quantum Chemistry

    Volume 111, Issue 7-8, June - July 2011, Pages: 1306–1315, Antonio Carlos Borin and João Paulo Gobbo

    Article first published online : 16 MAR 2010, DOI: 10.1002/qua.22565

  9. Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches

    International Journal of Quantum Chemistry

    Volume 109, Issue 14, 15 November 2009, Pages: 3268–3304, Piotr Piecuch, Jeffrey R. Gour and Marta Włoch

    Article first published online : 22 JUL 2009, DOI: 10.1002/qua.22367

  10. Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2171–2184, E. Amzallag, D. Ehinon, H. Martinez, M. Rérat and I. Baraille

    Article first published online : 21 NOV 2011, DOI: 10.1002/qua.23205

  11. Exploring sequential quantum adiabatic switching across supersymmetric partners for finding the eigenstates of a system

    International Journal of Quantum Chemistry

    Volume 112, Issue 12, 15 June 2012, Pages: 2463–2474, Susmita Kar and S. P. Bhattacharyya

    Article first published online : 29 DEC 2011, DOI: 10.1002/qua.23267

  12. Dynamic changing features of the molecular face for interaction of a rare gas atom with a hydrogen molecule

    International Journal of Quantum Chemistry

    Volume 112, Issue 12, 15 June 2012, Pages: 2515–2524, Yan-Li Ding, En-Bo Li and Li-Dong Gong

    Article first published online : 27 OCT 2011, DOI: 10.1002/qua.23249

  13. Biorthogonal method of moments of coupled-cluster equations: Alternative derivation, further considerations, and application to a model magnetic system

    International Journal of Quantum Chemistry

    Volume 108, Issue 12, 2008, Pages: 2128–2149, Piotr Piecuch, Jeffrey R. Gour and Marta Włoch

    Article first published online : 3 JUN 2008, DOI: 10.1002/qua.21745

  14. Avoiding asymptotic divergence of the potential from orbital- and energy-dependent exchange-correlation functionals

    International Journal of Quantum Chemistry

    Volume 101, Issue 6, 2005, Pages: 635–644, Y. M. Niquet, M. Fuchs and X. Gonze

    Article first published online : 13 OCT 2004, DOI: 10.1002/qua.20320

  15. Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1556–1561, Félix Moncada, Lalita S. Uribe, Jonathan Romero and Andrés Reyes

    Article first published online : 14 NOV 2012, DOI: 10.1002/qua.24360

  16. You have full text access to this OnlineOpen article
    First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

    International Journal of Quantum Chemistry

    Volume 113, Issue 12, 15 June 2013, Pages: 1676–1689, O. Anatole von Lilienfeld

    Article first published online : 26 FEB 2013, DOI: 10.1002/qua.24375

  17. The calculation of vibrational energy levels of polyatomic molecules including anharmonic effect using contact transformation perturbation method

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1180–1191, M. Dehestani and Z. Kalantari

    Article first published online : 30 JUL 2012, DOI: 10.1002/qua.24232

  18. Theoretical calculations of transition probabilities and oscillator strengths for Ti III and Ti IV

    International Journal of Quantum Chemistry

    Volume 109, Issue 2, 2009, Pages: 145–159, Tian-Yi Zhang, Neng-Wu Zheng and Dong-Xia Ma

    Article first published online : 25 AUG 2008, DOI: 10.1002/qua.21773

  19. Local HSAB rationalization of diels–alder reactions by means of ab initio and ABEEMσπ methods: Stereoselectivity and reaction rate

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1116–1127, Dong-Xia Zhao, Zhen-Zhen Xu and Zhong-Zhi Yang

    Article first published online : 24 MAY 2012, DOI: 10.1002/qua.24173

  20. Structure and dissociation energy of weakly bound Hmath image (n = 5−8) complexes

    International Journal of Quantum Chemistry

    Volume 107, Issue 4, 2007, Pages: 988–997, Hyun-Il Seo, Ju-Yong Sun, Chang-Ho Shin and Seung-Joon Kim

    Article first published online : 17 OCT 2006, DOI: 10.1002/qua.21212