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© 1994

Computational Approaches in Supramolecular Chemistry

  • Georges Wipff
Book

Part of the NATO ASI Series book series (ASIC, volume 426)

Table of contents

  1. Front Matter
    Pages i-xv
  2. G. Corongiu, E. Clementi
    Pages 1-29
  3. Michael H. Abraham
    Pages 63-78
  4. Andrew D. Hamilton, Yoshitomo Hamuro, Ji Yang, Steven J. Geib, Erkang Fan
    Pages 101-108
  5. Steven G. Zimmerman, Thomas J. Murray
    Pages 109-115
  6. M. F. Hibert, S. Trumpp-Kallmeyer, J. Hoflack
    Pages 151-159
  7. William L. Jorgensen, Daniel L. Severance, Erin M. Duffy
    Pages 161-173
  8. J. N. H. Reek, R. P. Sijbesma, R. J. M. Nolte
    Pages 205-219
  9. Frank C. J. M. van Veggel, Willem Paul van Hoorn, David N. Reinhoudt
    Pages 237-264
  10. R. Ungaro, A. Arduini, A. Casnati, O. Ori, A. Pochini, F. Ugozzoli
    Pages 277-300

About this book

Introduction

Supramolecular chemistry has been defined by J.-M. Lehn as "a highly interdisciplinary field of science covering the chemical, physical, and biological features of chemical species of higher complexity, that are held together and organized by means of intermolecular (noncovalent) binding interactions" (Science, 1993). Recognition, reactivity, and transport represent three basic functional features, in essence dynami~s, which may be translated into structural features. The purpose of the NATO workshop which took place september 1-5, 1993 at the Bischenberg (near Strasbourg) was to present computations which may contribute to the atomic level understanding of the structural and thermodynamical features involved in the processes of molecular recognition and supramolecular organization. of "supra-molecular modeling". Other The main focus was therefore, on the many facets applications of computers in chemistry, such as automation, simulation of processes, procedures for fitting kinetic or thermodynamic data, computer assisted synthetic strategies, use of data bases for structure elucidation or for bibliographic searches, have an obvious impact in supramolecular chemistry as well, but were not presented at the workshop.

Keywords

Dynamics Monte Carlo computer graphics modeling simulation supramolecular chemistry

Editors and affiliations

  • Georges Wipff
    • 1
  1. 1.Laboratory of Molecular Modeling and Simulations, URA-CNRSUniversity Louis PasteurStrasbourgFrance

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