International Journal of Quantum Chemistry

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

Cover image for International Journal of Quantum Chemistry

Special Issue: Proceedings from the 3rd Humboldt Conference on Computational Chemistry

2007

Volume 107, Issue 8

Pages 1651–1834

Issue edited by: Georgi N. Vayssilov, Tzonka Mineva

    1. Preface: Third Humboldt Conference on Computational Chemistry (pages 1651–1652)

      Georgi Vayssilov and Tzonka Mineva

      Article first published online: 25 JAN 2007 | DOI: 10.1002/qua.21280

    2. List of participants (pages 1653–1656)

      Article first published online: 25 JAN 2007 | DOI: 10.1002/qua.21281

    3. Large-ring cyclodextrins. Further support for the preferred conformations of CD26 in water solution: Molecular dynamics studies on CD26-derived conformations of CDn (n = 24, 25, 27, 28, 29, 30) (pages 1657–1672)

      Martin G. Gotsev and Petko M. Ivanov

      Article first published online: 31 OCT 2006 | DOI: 10.1002/qua.21216

    4. Positive width function and energy indeterminacies in ammonia molecule (pages 1673–1687)

      Theodosios G. Douvropoulos

      Article first published online: 2 NOV 2006 | DOI: 10.1002/qua.21243

    5. Theoretical study of the structure and electronic spectra of fully protonated emeraldine oligomers (pages 1688–1706)

      H. Zhekova, A. Tadjer, A. Ivanova, J. Petrova and N. Gospodinova

      Article first published online: 31 OCT 2006 | DOI: 10.1002/qua.21241

    6. A preliminary MTD-PLS study for androgen receptor binding of steroid compounds (pages 1707–1713)

      Alina Bora, E. Seclaman, L. Kurunczi and Simona Funar-Timofei

      Article first published online: 5 FEB 2007 | DOI: 10.1002/qua.21311

    7. Molecular modeling of some calcium and magnesium ionic bridges (pages 1714–1718)

      Valentin Careja, Simona Muntean, Mircea Mracec, Ludovic Sayti and Zeno Simon

      Article first published online: 6 DEC 2006 | DOI: 10.1002/qua.21272

    8. Exploratory study of dielectric properties of insoluble monolayers: Molecular models (pages 1719–1735)

      A. Tadjer, A. Ivanova, Y. Velkov, S. Tzvetanov, M. Gotsev and B. Radoev

      Article first published online: 31 OCT 2006 | DOI: 10.1002/qua.21239

    9. Modeling the octanol–water partition coefficient of substituted phenols by the use of structure information (pages 1736–1744)

      Lorentz Jäntschi and Sorana-Daniela Bolboacă

      Article first published online: 3 JAN 2007 | DOI: 10.1002/qua.21292

    10. Computer aid molecular design based on meta-heuristics techniques (pages 1745–1751)

      T. Rusu and V. Bulacovschi

      Article first published online: 16 MAR 2007 | DOI: 10.1002/qua.21347

    11. IR spectral and structural studies of 4-aminobenzenesulfonamide (sulfanilamide)-d0, -d4, and -15N, as well as their azanions: Combined DFT B3LYP/experimental approach (pages 1752–1764)

      Angelina D. Popova, Miglena. K. Georgieva, Ognyan. I. Petrov, Katya. V. Petrova and Evelina. A. Velcheva

      Article first published online: 31 OCT 2006 | DOI: 10.1002/qua.21242

    12. First principle study of the structure of conjugated amides and thioamides (pages 1765–1771)

      Zhivko Velkov, Yasen Velkov, Elena Balabanova and Alia Tadjer

      Article first published online: 31 OCT 2006 | DOI: 10.1002/qua.21234

    13. DFT study of rearrangements in cyclopentylheptenyl carbocations (pages 1772–1781)

      Valerije Vrcek

      Article first published online: 15 NOV 2006 | DOI: 10.1002/qua.21258

    14. New possible ionic structures in Wittig reaction: Analysis of stability and rotation barriers by semiempirical PM3 method (pages 1782–1793)

      Maria Mracec, Aurelia Pascariu, Stefan Berger and Mircea Mracec

      Article first published online: 16 JAN 2007 | DOI: 10.1002/qua.21298

    15. Exploring the binding site of the human muscarinic M3 receptor: Homology modeling and docking study (pages 1794–1802)

      Liliana Ostopovici, Maria Mracec, Mircea Mracec and Ana Borota

      Article first published online: 3 JAN 2007 | DOI: 10.1002/qua.21290

    16. Conformational analysis for some nonclassical antagonists of histamine H3 receptor (pages 1803–1813)

      Ana Borota, Maria Mracec, Ramona Rad, Liliana Ostopovici and Mircea Mracec

      Article first published online: 15 NOV 2006 | DOI: 10.1002/qua.21263

    17. Influence of BH3 and alkaline cation released from the reduction agent on a tandem reduction/acylation reaction—A computational study (pages 1814–1825)

      Nevena I. Petkova, Rositca D. Nikolova, Anka G. Bojilova and Georgi N. Vayssilov

      Article first published online: 21 FEB 2007 | DOI: 10.1002/qua.21320

    18. Thermodynamic functions of conformational changes, part IV: Functional analysis of conformational entropy of substituted ethane and methanol (pages 1826–1834)

      Béla Viskolcz, Milan Szori, Robert Izsak, Szilard N. Fejer and Imre G. Csizmadia

      Article first published online: 22 FEB 2007 | DOI: 10.1002/qua.21319

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