Journal of Computational Chemistry

Copyright © 2012 Wiley Periodicals, Inc., A Wiley Company

Cover image for Journal of Computational Chemistry

June 1987

Volume 8, Issue 4

Pages fmi–fmi, 281–562

  1. Masthead

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

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080401

  2. Articles

    1. Top of page
    2. Masthead
    3. Articles
    4. Announcement
    1. Introduction (page 281)

      Paul G. Mezey

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080402

    2. Converged calculations of rotational energy transfer in HF[BOND]HF collisions (pages 282–290)

      David W. Schwenke and Donald G. Truhlar

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080403

    3. On Madelung's constant (pages 291–295)

      Keith F. Taylor

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080404

    4. Transition structure in a diabatic surface formalism (pages 296–306)

      Fernando Bernardi, Joseph J.W. McDouall and Michael A. Robb

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080405

    5. Centrifugal distortions in molecules: An ab initio approach with application to ozone (pages 307–312)

      Lawrence L. Lohr and A. J. Helman

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080406

    6. Coupled equations approach to multiphoton molecular processes (pages 313–323)

      André D. Bandrauk and Nadia Gélinas

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080407

    7. Implementation and applications of Gaussian 82 on a CDC Cyber 205 (pages 324–332)

      Arvi Rauk and Remo Dutler

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080408

    8. Simulation studies of branched polymer molecules (pages 333–340)

      J. E. G. Lipson

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080409

    9. Chemical applications of topology and group theory. 23. A comparison of graph-theoretical and extended Hückel methods for study of bonding in octahedral and icosahedral boranes (pages 341–349)

      R. B. King

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080410

    10. Generalized potential surfaces under inclusion of nuclear motion (pages 350–357)

      Thomas Krüger and Karl Jug

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080411

    11. Analysis of the π-electronic structure of infinitely large networks. I. Some remarks on the characteristic polynomial and density of states of large polycyclic aromatic hydrocarbons (pages 358–366)

      Haruo Hosoya, Misako Aida, Reiko Kumagai and Kazu Watanabe

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080412

    12. Linear notations and molecular graph similarity (pages 367–374)

      William C. Herndon and Steven H. Bertz

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080413

    13. The density amplitude ρ½ and the potential which generates it (pages 375–379)

      N. H. March

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080414

    14. Character tables and symmetry eigenvectors for two C3v rotor molecular systems (pages 380–388)

      Yves G. Smeyers and A. Niño

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080415

    15. Computational studies of 1,2-dithiete and dithioglyoxal (pages 389–396)

      John D. Goddard

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080416

    16. PERTURB: A special-purpose algebraic manipulation program for classical perturbation theory (pages 397–411)

      Laurence E. Fried and Gregory S. Ezra

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080417

    17. Time step error in diffusion Monte Carlo simulations: An empirical study (pages 412–419)

      Stuart M. Rothstein, Narayan Patil and Jan Vrbik

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080418

    18. Computational aspects of master equation transformation in terms of moments (pages 420–427)

      Grigorios Gidiotis and Wendell Forst

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080419

    19. Discrete models of growth and dynamical percolation in chemistry (pages 428–435)

      Simon J. Fraser

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080420

    20. The application of strictly localized geminals to the description of chemical bonds (pages 436–441)

      Raymond A. Poirier and Péter R. Surján

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080421

    21. Application of the MuMATH computer algebra system to sets of first order kinetic equations of significance in chemistry (pages 442–447)

      Carl Trindle

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080422

    22. Open-shell coupled-cluster method: Electron affinities of Li and Na (pages 448–453)

      Uzi Kaldor

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080423

    23. On the SCF calculation of excited states: Singlet states in the two-electron problem (pages 454–458)

      Mary McCourt and James W. McIver Jr.

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080424

    24. Numerical calculation of eigenvalues for the Schrödinger equation. III (pages 459–461)

      J. W. Neuberger and D. W. Noid

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080425

    25. The shape of molecular charge distributions: Group theory without symmetry (pages 462–469)

      Paul G. Mezey

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080426

    26. The modeling of chemical phenomena using topological indices (pages 470–480)

      Dennis H. Rouvray

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080427

    27. Theoretical study of the addition of hydrogen halides to olefins: A comparison between (HCl)2 and (HF)2 additions to ethylene (pages 481–488)

      Carmen Clavero, Miquel Duran, Agustí Lledós, Oscar N. Ventura and Juan Bertrán

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080428

    28. Bond critical points in the electronic structures of the main group diatomic hydrides of lithium through bromine (pages 489–498)

      Russell J. Boyd and Kenneth E. Edgecombe

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080429

    29. Some methods and applications of electron density distribution analysis (pages 499–509)

      James P. Ritchie and Steven M. Bachrach

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080430

    30. Quasiperiodization in classical hyperchaos (pages 510–515)

      O. E. Rössler and M. Hoffmann

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080431

    31. Innate degree of freedom of a graph (pages 516–521)

      D. J. Klein and M. Randić

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080432

    32. Graph generators (pages 522–535)

      Milan Randić, Wayne L. Woodworth, Alexander F. Kleiner and Haruo Hosoya

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080433

    33. Stereotopological indices for a family of chemical graphs (pages 536–548)

      Kenneth C. Millett

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080434

    34. Computer enumeration and generation of physical trees (pages 549–554)

      J. V. Knop, W. R. Müller, K. Szymanski, H. W. Kroto and N. Trinajstić

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080435

    35. Towards a quantum chemical software package utilizing transferable fragments as molecular building blocks (pages 555–561)

      Gábor Náray-Szabó, György Kramer, Péter Nagy and Sándor Kugler

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080436

  3. Announcement

    1. Top of page
    2. Masthead
    3. Articles
    4. Announcement
    1. Announcement (page 562)

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540080437

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