International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Supplement: Proceeding of the International Symposium on Quantum Chemistry Solid-State Physics, and Computational Methods

1991

Volume 40, Issue S25

Pages fmi–fmi, ix–xxxviii, 1–702

  1. Masthead

    1. Top of page
    2. Masthead
    3. Editorial
    4. Introduction
    5. List of Participants
    6. Miscellaneous
    7. Articles
    1. Masthead (page fmi)

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400801

  2. Editorial

    1. Top of page
    2. Masthead
    3. Editorial
    4. Introduction
    5. List of Participants
    6. Miscellaneous
    7. Articles
  3. Introduction

    1. Top of page
    2. Masthead
    3. Editorial
    4. Introduction
    5. List of Participants
    6. Miscellaneous
    7. Articles
    1. You have free access to this content
      Introduction (page xi)

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400803

  4. List of Participants

    1. Top of page
    2. Masthead
    3. Editorial
    4. Introduction
    5. List of Participants
    6. Miscellaneous
    7. Articles
    1. You have free access to this content
  5. Miscellaneous

    1. Top of page
    2. Masthead
    3. Editorial
    4. Introduction
    5. List of Participants
    6. Miscellaneous
    7. Articles
    1. You have free access to this content
  6. Articles

    1. Top of page
    2. Masthead
    3. Editorial
    4. Introduction
    5. List of Participants
    6. Miscellaneous
    7. Articles
    1. Molecular structure and function (pages 1–8)

      William N. Lipscomb

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400806

    2. Maximum similarity orbitals for analysis of the electronic excited states (pages 81–93)

      Jerzy Cioslowski and Matt Challacombe

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400811

    3. Kinetic balance in contracted basis sets for relativistic calculations (pages 131–139)

      L. Visscher, P. J. C. Aerts, O. Visser and W. C. Nieuwpoort

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400816

    4. Sensitivity of time-dependent vibrational dynamics to curve-crossing topology (pages 141–153)

      J. Broeckhove, B. Feyen and L. Lathouwers

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400817

    5. Ladder operators for central potential wave functions from the algebraic representation of orthogonal polynomials (pages 155–164)

      J. Morales, J. J. Peña, M. Sánchez and J. López-Bonilla

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400818

    6. Calculation of molecular geometries and energies by a local density functional approach (pages 249–259)

      Jorge M. Seminario, Monica C. Concha and Peter Politzer

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400825

    7. Application of local-density functional theory to molecules containing a hypervalent bond (pages 269–279)

      David A. Dixon and Anthony J. Arduengo III

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400827

    8. Ion solvation energies from density functional theory (pages 281–288)

      Renato R. Contreras and Arie J. Aizman

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400828

    9. Density-functional theory of the superconducting state (pages 289–297)

      E. K. U. Gross and Stefan Kurth

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400829

    10. Nonadiabatic molecular dynamics (pages 299–309)

      John C. Tully

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400830

    11. Electrophilic substitution in the benzofuran series: A theoretical (AM1) study (pages 325–333)

      Emil Pop, Ming-Ju Huang, Simion Matei, Marcus E. Brewster and Nicholas Bordor

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400832

    12. Shape analysis along reaction paths of ring opening reactions (pages 335–345)

      Xincai Luo, Gustavo A. Arteca and Paul G. Mezey

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400833

    13. Intermolecular dynamics for weakly bound donor–acceptor complexes (pages 347–358)

      Luke C. Emery and W. Daniel Edwards

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400834

    14. On molecules and ions in strong magnetic fields (pages 371–385)

      P. Schmelcher and L. S. Cederbaum

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400836

    15. Single-active electron calculation of multiphoton process in krypton (pages 415–429)

      Kenneth C. Kulander, Kenneth J. Schafer and Jefferey L. Krause

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400839

    16. Variational calculations on ammonia using two symmetrical normal modes (pages 441–450)

      Ming-Ju Huang and Max Wolfsberg

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400841

    17. Photoelectron spectra of halogenofurans (pages 479–487)

      L. Nyulaszi, T. Veszpremi, J. Reffy, G. Zsombok, T. Cvitaš, B. Kovač, L. Klasinc and S. P. Mcglynn

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400844

    18. Preliminary theoretical study of acrylonitrile and its methyl derivatives as monomers for cathodic electropolymerization (pages 507–526)

      G. Hennico, J. Delhalle, E. Younang, M. Defranceschi, G. Lecayon and C. Boiziau

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400846

    19. Solvation effects on the structure and reactivity of clusters (pages 527–544)

      A. W. Castleman Jr.

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400847

    20. Calculations on the electronic structure and spectroscopy of C60 and C70 cage structures (pages 557–568)

      Rajiv D. Bendale, John David Baker and Michael C. Zerner

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400849

    21. Electron–Atom interaction potential by DCS minimization (pages 569–576)

      Joseph M. Paikeday

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400850

    22. The charge distribution and the electric field gradient at the nuclei of two-coordinated N atoms (pages 587–591)

      Yosslen Aray, Humberto Soscun and Juan Murgich

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400852

    23. An Ab Initio computational scheme for polymeric chains with fully converged coulomb and exchange lattice sums (pages 603–618)

      J. G. Fripiat, J. M. André, J. Delhalle and J. L. Calais

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400854

    24. Theoretical properties of a 3-layer film of LiBeH3 (pages 629–639)

      J. C. Boettger

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400856

    25. Dissociative adsorption and associative desorption of H2 on a flat surface (pages 641–657)

      R. C. Mowrey and B. I. Dunlap

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400857

    26. Theoretical study on Al multiple substitutions in the MFI zeolite (pages 659–669)

      J. Morales, M. Bonilla-Marín and A. Langagne

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400858

    27. Nonadiabatic calculations for tdμ relevant for muon catalyzed fusion (pages 671–686)

      Krzysztof Szalewics and Bogumil Jeziorski

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400859

    28. Computation of scanning tunneling microscope images (pages 687–702)

      I. Derycke, J. P. Vigneron, Ph. Lambin, Th. Laloyaux and A. A. Lucas

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560400860

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