International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Special Issue: Current Trends in Computational Chemistry: A Selection of Papers from the 16th Annual Conference on Current Trends in Computational Chemistry


Volume 109, Issue 1

Pages 1–123

Issue edited by: Jerzy Leszczynski

    1. Preface (pages 1–2)

      Jerzy Leszczynski

      Version of Record online: 2 OCT 2008 | DOI: 10.1002/qua.21921

    2. Structure-hepatoprotective activity relationship study of sesquiterpene lactones: A QSAR analysis (pages 17–27)

      Yuliya Paukku, Bakhtiyor Rasulev, Vladimir Syrov, Zainab Khushbaktova and Jerzy Leszczynski

      Version of Record online: 12 MAR 2008 | DOI: 10.1002/qua.21647

    3. New approach for the correction of Ab initio molecular force fields in cartesian coordinates (pages 28–33)

      I. V. Kochikov, G. M. Kuramshina and A. V. Stepanova

      Version of Record online: 14 AUG 2008 | DOI: 10.1002/qua.21728

    4. Calculation of the solvation state of organolithium compounds: Effects of basis sets and electron correlation methods (pages 34–42)

      Lawrence M. Pratt, Darrel Jones, Andrea Sease, Donta Busch, Emmanuel Faluade, Son C. Nguyen and Bui T. Thanh

      Version of Record online: 1 AUG 2008 | DOI: 10.1002/qua.21772

    5. Prediction of excited state energies for molecular nitrogen using quantum Monte Carlo methods (pages 43–49)

      Floyd A. Fayton JR., Ainsley A. Gibson and John A. W. Harkless

      Version of Record online: 15 AUG 2008 | DOI: 10.1002/qua.21765

    6. Reconstruction of the (011) surface on α-quartz: A semiclassical Ab initio molecular dynamics study (pages 50–64)

      Pedro E. M. Lopes, Eugene Demchuk and Alexander D. Mackerell Jr.

      Version of Record online: 6 AUG 2008 | DOI: 10.1002/qua.21726

    7. Investigations of structure and dynamics of water solvation of the type I antifreeze protein (pages 73–80)

      Jun Cui, Keith Battle, Andrzej Wierzbicki and Jeffry D. Madura

      Version of Record online: 6 AUG 2008 | DOI: 10.1002/qua.21857

    8. A theoretical and experimental study on manipulating the structure and properties of carbon nanotubes using substitutional dopants (pages 97–118)

      Bobby G. Sumpter, Jingsong Huang, Vincent Meunier, Jose M. Romo-Herrera, Eduardo Cruz-Silva, Humberto Terrones and Mauricio Terrones

      Version of Record online: 11 SEP 2008 | DOI: 10.1002/qua.21893

    9. Theoretical study of interactions between cysteine and perfluoropropanoic acid in gas and aqueous phase (pages 119–123)

      Tiffani M. Holmes, Jacek Doskocz, Terrance Wright and Glake A. Hill

      Version of Record online: 10 SEP 2008 | DOI: 10.1002/qua.21892