Software Development in Chemistry 4

Proceedings of the 4th Workshop “Computers in Chemistry” Hochfilzen, Tyrol, November 22–24, 1989

  • Johann Gasteiger

Table of contents

  1. Front Matter
    Pages I-XII
  2. Representation of Chemical Structures; Factual Databases

    1. Helmut Maier, Dirk Walkowiak
      Pages 1-9
    2. J. L. Wisniewski, L. Goebels, A. Lawson
      Pages 19-29
    3. László Domokos
      Pages 31-41
    4. J. Gasteiger, W. D. Ihlenfeldt
      Pages 57-65
  3. Structure and Properties; Bridging the Gap

  4. Molecular Modelling

  5. Spectral Data; Acquisition and Interpretation

    1. A. N. Davies, H. Hillig, M. Linscheid
      Pages 147-156
    2. Peter Haas, Wolfgang Robien
      Pages 157-163
    3. W. Werther, K. Varmuza
      Pages 175-185
    4. W. Hanebeck, K. Rafeiner, K.-P. Schulz, P. Röse, J. Gasteiger
      Pages 187-195
    5. G. Gauglitz, S. Weiß
      Pages 197-205
    6. S. Ebel, J. S. Kang, W. Windmann
      Pages 207-219
    7. S. Ebel, C. Urban, S. Windmann
      Pages 221-231
  6. Chemical Reactions and Synthesis Planning

  7. Simulations of Structures, Reactions and Properties

  8. Computer Science; New Methods and Their Applications

    1. Kai Zercher, Bernd Radig
      Pages 353-362
    2. Marjan Tušar, Jure Zupan
      Pages 363-376
    3. Matthias Otto, Uwe Hörchner
      Pages 377-384
    4. H. Armitage, A. Khuen, D. Ziessow
      Pages 385-395
    5. Alfred Mechsner
      Pages 397-403
  9. Miscellaneous Subjects

  10. Back Matter
    Pages 421-422

About these proceedings


Bringing together scientists from the various disciplines of chemistry who are actively engaged in developing software and using computers to solve their problems was the main objective of the 4th workshop 'Computers in Chemistry' (November 22-24, 1989) held in Hochfilzen, Tyrol. Fields covered include molecular modelling, chemometrics, synthesis planning, computer science.


Base Chemical reaction Computer-Aided Manufacturing (CAM) Computeranwendung/Chemie Datenbank/Chemie Diffusion FORTRAN Molecular Modelling Monte Carlo Method Simulation Software-Entwicklung/Chemie calculus database machine learning optimization

Editors and affiliations

  • Johann Gasteiger
    • 1
  1. 1.Institute of Organic ChemistryTechnical University of MunichGarchingGermany

Bibliographic information

  • DOI
  • Copyright Information Springer-Verlag Berlin Heidelberg 1990
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Print ISBN 978-3-540-52173-0
  • Online ISBN 978-3-642-75430-2
  • Buy this book on publisher's site