International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Supplement: Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods

25 February/4 March 1995

Volume 56, Issue S29

Pages fmi–fmi, 1–709

  1. Masthead

    1. Top of page
    2. Masthead
    3. Introduction
    4. List of Participants
    5. Articles
    1. You have free access to this content
      Masthead (page fmi)

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560801

  2. Introduction

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

      Y. Öuhrn, J. R. Sabin and M. C. Zerner

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560802

  3. List of Participants

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

    1. Top of page
    2. Masthead
    3. Introduction
    4. List of Participants
    5. Articles
    1. In memoriam: Joseph callaway 1931–1994 (pages 29–30)

      S. B. Trickey

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560804

    2. Exchange potentials at a metal surface (pages 31–40)

      Alexander Solomatin and Viraht Sahni

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560805

    3. Theoretical studies of surface reactions on metals (pages 41–47)

      J. L. Whitten and H. Yang

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560806

    4. Exchange and correlation in density functional theory (pages 49–59)

      J. A. Alonso and N. A. Cordero

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560807

    5. Determining and extending the domain of exchange and correlation functionals (pages 61–78)

      E. I. Proynov, E. Ruiz, A. Vela and D. R. Salahub

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560808

    6. An investigation of the dependence of Shannon information entropies and distance measures on molecular geometry (pages 109–115)

      Minhhuy Hô, Robin P. Sagar, Donald F. Weaver and Vedene H. Smith Jr

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560811

    7. Density functional study of the static longitudinal polarizability of model polymeric chains (pages 117–130)

      David H. Mosley, Benoît Champagne and Jean-Marie André

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560812

    8. Ab initio linear response calculations of lattice dynamics using an LAPW basis (pages 131–136)

      Henry Krakauer, Rici Yu and Cheng-Zhang Wang

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560813

    9. Computational investigation of the influence of the environment on mechanical properties of solids (pages 161–173)

      Ekaterina A. Nikitina, Tatyana A. Golubina, Alex I. Malkin, Vladimir S. Yushchenko, Vladimir D. Khavryuthcenko and Elena F. Sheka

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560817

    10. Comparison study of the electronic structure of high-TC superconductors (pages 189–195)

      Qinghua Jin, Changjiang Mei and Vedene H. Smith Jr

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560819

    11. Electronic structure of periodically Si-δ-doped GaAs (pages 203–206)

      A. Fazzio and T. M. Schmidt

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560821

    12. Theoretical studies of the interaction of PtSn systems with H2 (pages 207–215)

      S. Castillo, E. Poulain, V. Bertin and A. Cruz

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560822

    13. Metal—insulator transition in fullerides: K3C60 versus Na3C60 (pages 217–219)

      R. Mota, J. C. Cechin, S. Canuto and A. Fazzio

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560823

    14. Critical study of plane-wave density-functional methods for extended systems (pages 235–239)

      Frank E. Harris and Antonios G. Koures

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560825

    15. Heisenberg exchange in La2CuO4 (pages 241–243)

      A. B. Van Oosten, R. Broer and W. C. Nieuwpoort

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560826

    16. Modified coupled cluster amplitudes (pages 245–252)

      Jean-Paul Malrieu, Beatriz Miguel and Alain Pelegatti

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560827

    17. Stokes shifts in TI-doped alkali halides (pages 253–256)

      M. Berrondo and J. F. Rivas-Silva

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560828

    18. Configuration interaction study of relativistic corrections to the zeeman effect in diatomic molecules (pages 283–288)

      Peter Bündgen, Gerald H. Lushington and Friedrich Grein

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560831

    19. Improved recursion formulas for the calculation of two-center central potential integrals (pages 339–347)

      J. Morales, V. Gaftoi, J. López-Bonilla and J. J. Peña

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560838

    20. Excited-state gradients via CPHF equations (pages 395–410)

      Robert M. Shroll and W. Daniel Edwards

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560843

    21. Kramers-restricted closed-shell CCSD theory (pages 411–419)

      Lucas Visscher, Kenneth G. Dyall and Timothy J. Lee

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560844

    22. On the convergence of the exchange-like sums in the random phase approximation applied to stereoregular polymers (pages 429–435)

      Benoît Champagne, Joseph G. Fripiat, David H. Mosley and Jean-Marie André

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560846

    23. Stability of BN and its ions, from BN3+ to BN2−: AN ab initio MRDCI study (pages 455–463)

      Pablo J. Bruna, Robert C. Mawhinney and Friedrich Grein

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560849

    24. Parallel computational chemistry made easier: The development of NWChem (pages 475–483)

      D. E. Bernholdt, E. Aprà, H. A. Früchtl, M. F. Guest, R. J. Harrison, R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560851

    25. Pinnacle: An approach toward object oriented quantum chemistry (pages 485–495)

      Theresa L. Windus and John A. Pople

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560852

    26. Theoretical studies of the molecular second-order hyperpolarizabilities of polycyclic aromatics (pages 509–522)

      Shyi-Long Lee, Kwa-Chih Yang, Jeng-Horng Sheu and Yuh-Jy Lu

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560854

    27. Utopia dielectrica (pages 523–531)

      Piet Th. Van Duijnen and Alex H. De Vries

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560855

    28. A theoretical study of lithium ion and aromatic organic cation graphite intercalates (pages 533–539)

      Christian S. Bahn, Walter J. Lauderdale and Richard T. Carlini

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560856

    29. Oxygen defects ordering in δ-Bi2O3: LMTO-ASA and FPLMTO calculations (pages 541–547)

      N. I. Medvedeva, V. A. Gubanov, D. L. Novikov and B. M. Klein

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560857

    30. Theoretical study of the rhodium dimer interaction with the hydrogen molecule (pages 549–557)

      S. Castillo, A. Cruz, A. Cuán, A. Ramírez-Solís, E. Poulain and G. Del Angel

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560858

    31. A study of the silagermylyne (SiGeH2) molecule: A new monobridged structure (pages 593–604)

      Paul O'Leary, J. Russell Thomas, Henry F. Schaefer III, Brian J. Duke and Brian O'Leary

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560863

    32. Electron correlation effects on the f6-manifold of the Eu3+ impurity in Ba2 GdNbO6 (pages 609–613)

      F. Dijkstra, W. A. De Jong and W. C. Nieuwpoort

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560865

    33. Quantum mechanical simulations of water and ammonia molecules and their clusters (pages 615–620)

      Hai-Ping Cheng, R. N. Barnett and Uzi Landman

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560866

    34. Molecular dynamics simulation of liquid nitromethane shocked to 143 kbar (pages 621–625)

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

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560867

    35. High-energy electron and X-ray scattering from H2 using Monte Carlo techniques (pages 627–630)

      S. A. Alexander, R. L. Coldwell, Ruth E. Hoffmeyer and Ajit J. Thakkar

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560868

    36. Electronic transitions in the Rydberg radical H3O (pages 631–638)

      I. Martin, P. Campo and C. Lavin

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560869

    37. Theoretical description of the low-lying valence states of the MgC molecule (pages 639–646)

      Clarissa O. Da Silva, Edilson C. Da Silva and Marco Antonio Chaer Nascimento

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560870

    38. Potential energy surfaces and vibrational spectra of H5Omath image and larger hydrated proton complexes (pages 657–668)

      Lars Ojamäe, Isaiah Shavitt and Sherwin J. Singer

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560872

    39. Stable structures of Na(H2O)n (n = 1–3) clusters by ab initio simulated annealing (pages 669–674)

      Yasuyuki Ishikawa, R. C. Binning Jr and Hideo Sekino

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560873

    40. MgAl2O4 spinel crystal structure. An ab initio perturbed ion study (pages 685–694)

      A. Beltrán, J. A. Igualada, R. Llusar and J. Andrés

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560875

    41. Kinetic modeling of spectra of flames with suppressants (pages 703–709)

      Alex E. S. Green and Hui Xue

      Version of Record online: 21 SEP 2004 | DOI: 10.1002/qua.560560877

SEARCH

SEARCH BY CITATION