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There are 9304 results for: content related to: Electronic Structure Theory for Small Metallic Particles

  1. Transition-Metal Atoms and Dimers

    Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part 2, Volume 69

    K. P. Lawley, Pages: 447–520, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470142943.ch8

  2. Recent applications of the SCF-Xα-SW method to some inorganic systems

    International Journal of Quantum Chemistry

    Volume 10, Issue S10, 19/24 January 1976, Pages: 183–191, R. P. Messmer and D. R. Salahub

    Article first published online : 18 JUN 2009, DOI: 10.1002/qua.560100819

  3. A density functional study of the interaction of CO2 with a Pd atom

    International Journal of Quantum Chemistry

    Volume 52, Issue S28, 12/19 February 1994, Pages: 645–654, Suzanne Sirois, Miguel Castro and Dennis R. Salahub

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560520857

  4. The Development of Computational Chemistry in Canada

    Reviews in Computational Chemistry, Volume 15

    Kenny B. Lipkowitz, Donald B. Boyd, Pages: 213–299, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125922.ch4

  5. Compact basis sets for LCAO-LSD calculations. Part II: Tests for Cr2 and Ni4

    Journal of Computational Chemistry

    Volume 6, Issue 6, December 1985, Pages: 533–537, E. Radzio, J. Andzelm and D. R. Salahub

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540060605

  6. Effects of chemisorption and alloying on the magnetism of nickel clusters

    International Journal of Quantum Chemistry

    Volume 26, Issue S18, 1/15 March 1984, Pages: 173–182, D. R. Salahub and F. Raatz

    Article first published online : 16 APR 2008, DOI: 10.1002/qua.560260820

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    Bibliography

    A Chemist's Guide to Density Functional Theory, Second Edition

    Wolfram Koch, Max C. Holthausen, Pages: 265–293, 2001

    Published Online : 30 OCT 2001, DOI: 10.1002/3527600043.biblio

  8. Extension of the LAP functional to include parallel spin correlation

    International Journal of Quantum Chemistry

    Volume 64, Issue 4, 1997, Pages: 427–446, E. I. Proynov, S. Sirois and D. R. Salahub

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)64:4<427::AID-QUA5>3.0.CO;2-Y

  9. Über Cellulose

    Justus Liebigs Annalen der Chemie

    Volume 435, Issue 1, 1924, Pages: 1–144, Kurt Hess, Wilhelm Weltzien and Ernst Messmer

    Article first published online : 26 JAN 2006, DOI: 10.1002/jlac.19244350102

  10. Structure and properties of small silicon and aluminum clusters

    Journal of Computational Chemistry

    Volume 9, Issue 8, December 1988, Pages: 803–809, Karl Jug, Hans-Peter Schluff, Hans Kupka and Rüdiger Iffert

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540090802

  11. Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's 1A1 manifold

    International Journal of Quantum Chemistry

    Volume 70, Issue 4-5, 1998, Pages: 933–941, Mark E. Casida, Kim C. Casida and Dennis R. Salahub

    Article first published online : 7 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)70:4/5<933::AID-QUA39>3.0.CO;2-Z

  12. Spin-orbital electronegativity, the Xα method, and reactivity at transition-metal interfaces

    International Journal of Quantum Chemistry

    Volume 12, Issue S11, 16/22 January 1977, Pages: 39–60, K. H. Johnson

    Article first published online : 18 JUN 2009, DOI: 10.1002/qua.560120809

  13. Chemisorption of CO on Pd(100): An lcgto-lsd cluster study

    International Journal of Quantum Chemistry

    Volume 29, Issue 5, May 1986, Pages: 1091–1104, J. Andzelm and D. R. Salahub

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560290508

  14. Relativistic corrections in the LCGTO–local-spin-density method. I. Atomic bases for transition metals

    International Journal of Quantum Chemistry

    Volume 42, Issue 4, 20 May 1992, Pages: 977–995, A. Wilkin and D. R. Salahub

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560420432

  15. Chemisorption of O and O2 on Ag(110): An LCGTO-LSD cluster study

    International Journal of Quantum Chemistry

    Volume 29, Issue 4, April 1986, Pages: 829–842, A. Selmani, J. Andzelm and D. R. Salahub

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560290421

  16. The accurate calculation of dipole moments and dipole polarizabilities using Gaussian-based density functional methods

    International Journal of Quantum Chemistry

    Volume 43, Issue 4, 30 July 1992, Pages: 463–479, Fiona Sim, Dennis R. Salahub and Steven Chin

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560430403

  17. Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents—A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation

    Biopolymers

    Volume 45, Issue 6, May 1998, Pages: 405–425, Nohad Gresh, Gilles Tiraboschi and Dennis R. Salahub

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-0282(199805)45:6<405::AID-BIP1>3.0.CO;2-T

  18. LCGTO-LSD calculations for CH2

    International Journal of Quantum Chemistry

    Volume 29, Issue 2, February 1986, Pages: 241–247, E. Radzio and D. R. Salahub

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560290214

  19. Compact basis sets for LCAO-LSD calculations. Part I: Method and bases for Sc to Zn

    Journal of Computational Chemistry

    Volume 6, Issue 6, December 1985, Pages: 520–532, J. Andzelm, E. Radzio and D. R. Salahub

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540060604

  20. Investigation of Mössbauer parameters for a set of iodine compounds using gradient-corrected density functional theory

    International Journal of Quantum Chemistry

    Volume 63, Issue 2, 1997, Pages: 575–583, Leif A. Eriksson, Olga L. Malkina, Vladimir G. Malkin and Dennis R. Salahub

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)63:2<575::AID-QUA27>3.0.CO;2-5