International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

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

17/24 March 1990

Volume 38, Issue S24

Pages fmi–XXXVII, 1–893

  1. Masthead

    1. Top of page
    2. Masthead
    3. Articles
    4. Announcement
    1. Masthead (pages fmi–fmii)

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382401

  2. Articles

    1. Top of page
    2. Masthead
    3. Articles
    4. Announcement
    1. Introduction (pages XIII–XIV)

      N. Y. Öhrn, J. R. Sabin and M. C. Zerner

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382403

    2. Calculation of equilibrium geometries and harmonic frequencies by the LCGTO–MCP–local spin density method (pages 29–39)

      Imre Papai, Alain St–Amant, Jiro Ushio and Dennis Salahub

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382407

    3. Geometrical and electronic structures of polyacetylene chlorinated via prolonged chemical doping (pages 41–50)

      Kazuo Agagi, Tooru Kadokura, Hideki Shirakawa, Hiroyuki Teramae and Akira Imamura

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382408

    4. Theory of molecular orbital energy shifting induced by electrostatic external effects (pages 89–96)

      Renato R. Contreras and Arie J. Aizman

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382412

    5. On the topological approach to the concept of chemical structure (pages 97–106)

      José Luis Villaveces C. and Edgar E. Daza C.

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382413

    6. A molecular orbital valence bond study of 3-methyl sydnone and 3-methyl pseudosydnone (pages 153–166)

      D. D. Shillady, S. Cutler, L. F. Jones and L. B. Kier

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382418

    7. A study of the Colle–Salvetti formula for the calculation of the correlation energy (pages 213–223)

      Maria Flocco, Xue-Qin Gao and Lou Massa

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382422

    8. Ab initio models for Be81 and Be87 metal clusters (pages 225–240)

      R. B. Ross, W. C. Ermler, V. Luañta, R. M. Pitzer and C. W. Kern

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382423

    9. Relativistic coupled cluster calculations on neutral and highly ionized atoms (pages 241–244)

      Hideo Sekino and Rodney J. Bartlett

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382424

    10. Shock dynamics in the sub-nanometer femtosecond domain (pages 277–289)

      A. M. Karo, T. M. Deboni, J. R. Hardy and G. A. Weiss

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382428

    11. Simple nonempirical calculations of the zero-field splitting in transition metal systems: I. The Ni(II)–Water complexes (pages 295–309)

      Carl Ribbing, Michael Odelius, Aatto Laaksonen, Jozef Kowalewski and Björn Roos

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382430

    12. Image states in thin metal films: I. Beryllium films (pages 311–320)

      E. E. Mola and J. L. Vicente

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382431

    13. Siegert resonance calculations—real and divergence-free (pages 321–326)

      Heron Brink and Peter Winkler

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382432

    14. Charge distribution and electric field gradients in YBa2Cu3O7 by band structure calculations (pages 339–347)

      Karlheinz Schwarz, Peter Blaha and Claudia Ambrosch-Draxl

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382434

    15. Möbius-Type quadrature of electron repulsion integrals with B functions (pages 349–363)

      E. Otto Steinborn and Herbert H. H. Homeier

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382435

    16. On green's functions and their applications (pages 393–404)

      L. S. Cederbaum

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382439

    17. A theoretical study to a polarization catastrophe in doped semiconductors (pages 411–418)

      F. De Brito Mota and A. Ferreira Da Silva

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382441

    18. A theoretical approach to the design of reduced band gap noncorrosive electrodes for photoelectrochemical solar cells (pages 419–427)

      K. Murali Krishna, V. A. Pai, V. R. Marathe, M. Sharon and M. K. Mishra

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382442

    19. Classical dynamical analysis of the vibrational spectra for small polyatomic molecules (pages 429–446)

      S. C. Farantos, J. M. Gomez Llorente, O. Hahn and H. S. Taylor

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382443

    20. Interband transitions of Si δ-doped layers in p-Type GaAs (pages 447–453)

      L. M. R. Scolfaro, C. A. C. Mendonçla, E. A. Menezes, J. M. V. Martins and J. R. Leite

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382444

    21. A theoretical study of the complexes of N2O with H+, Li+, and HF using various correlation methods (pages 455–466)

      Janet E. Del Bene, Eric A. Stahlberg and Isaiah Shavitt

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382445

    22. Two different finite element schemes applied to quantum mechanical calculations (pages 467–474)

      J. J. Soares Neto, Søren B. Padkjær and Jan Linderberg

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382446

    23. One-Center matrix elements for the morse oscillator (pages 481–485)

      L. Sandoval and A. Palma

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382448

    24. Two-photon transition moments as determined from the quadratic response function (pages 487–499)

      William A. Parkinson, Peter W. Sengeløv and Jens Oddershede

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382449

    25. Structure and stability of LixHy molecules and anions (pages 521–529)

      H. H. Michels and J. M. Wadehra

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382451

    26. Dynamics of solitary waves induced by shock impulses in a linear atomic chain (pages 549–555)

      Phuoc X. Tran, Donald W. Brenner and C. T. White

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382453

    27. Anion–Antisite defects in GaAs: As and Sb (pages 563–567)

      M. J. Caldas, A. Fazzio, J. Dabrowski and M. Scheffler

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382455

    28. Electron propagator test of atomic natural orbital basis sets (pages 585–591)

      Jyh-Shing Lin and J. V. Ortiz

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382457

    29. Dependence of RHF properties of hydrogen and helium chains on the exchange lattice summations (pages 593–606)

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

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382458

    30. Dynamics and neural network computation (pages 633–644)

      J. J. Hopfield

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382461

    31. Average local ionization energies computed on the surfaces of some strained molecules (pages 645–653)

      Jane S. Murray, Jorge M. Seminario, Peter Politzer and Per Sjoberg

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382462

    32. Alkane hydroxylations (pages 665–678)

      Thomas R. Cundari and Russell S. Drago

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382464

    33. Overcoming the large-Z problem in quantum monte carlo (pages 679–680)

      Peter J. Reynolds

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382465

    34. Exchange and correlation in density-functional theory and quasiparticle theory (pages 681–682)

      R. W. Godby, R. J. Needs and B. Farid

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382466

    35. Evidence of strong electron–phonon coupling in the high Tc copper oxide superconductors (pages 693–699)

      Henry Krakauer, Ronald E. Cohen and Warren E. Pickett

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382468

    36. Ensemble-Density functional theory for excited states (pages 707–716)

      L. N. Oliveira, E. K. U. Gross and W. Kohn

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382470

    37. Valence bond theory: Progress and prospects (pages 733–752)

      Roy McWeeny

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382473

    38. A time-dependent molecular orbital approach to electron transfer in ion–atom collisions (pages 781–790)

      Keith Runge, David A. Micha and Eric Q. Feng

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382476

    39. Photoelectron spectroscopy of biologically active molecules. 20. Para-quinones, semiquinones, and aromatic ketones (pages 799–811)

      L. J. Paša Tolić, B. Kovač, L. Klasinc, S. M. Shevchenko and S. P. McGlynn

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382478

    40. Equilibrium and nonequilibrium solvation and solute electronic structure (pages 821–833)

      Hyung J. Kim and James T. Hynes

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382480

    41. Theoretically-derived, energy-based criteria for aromaticity (pages 843–850)

      Paul Friedman and Kim F. Ferris

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382482

    42. Mono- and dilayer analogues of crystalline atomic hydrogen (pages 873–879)

      J. Z. Wu, J. R. Sabin, S. B. Trickey and J. C. Boettger

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382485

    43. How to become famous by being wrong in science (pages 881–889)

      Irving M. Klotz

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560382486

  3. Announcement

    1. Top of page
    2. Masthead
    3. Articles
    4. Announcement
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