ACS
SYMPOSIUM
SERIES
353
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Supercomputer Research in Chemistry and Chemical Engineering Klavs F. Jensen, EDITOR University of Minnesota
Donald G . Truhlar, EDITOR University of Minnesota
Developed from a symposium sponsored by the Division of Industrial and Engineering Chemistry of the American Chemical Society, the Minnesota Supercomputer Institute, Cray Research, Inc., and ETA Systems, Inc., at the Industrial and Engineering Chemistry Winter Symposium, Minneapolis, Minnesota March 16-17, 1987
American Chemical Society, Washington, DC 1987
Jensen and Truhlar; Supercomputer Research in Chemistry and Chemical Engineering ACS Symposium Series; American Chemical Society: Washington, DC, 1987.
Library of Congress Cataloging-in-Publication Data Supercomputer research in chemistry and chemical engineering. (ACS symposium series, ISSN 0097-6156; 353) "Developed from a symposium sponsored by the Division of Industrial and Engineering Chemistry of the American Chemical Society, the Minnesota Supercomputer Institute, Cray Research, Inc., and ETA Systems, Inc., at the Industrial and Engineering Chemistry Winter Symposium, Minneapolis, Minnesota, March 16-17, 1987."
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Bibliography: p. Includes index. 1. Chemistry—Data processing—Congresses. 2. Supercomputers—Congresses. I. Jensen, KlavsF.,1952. II. Truhlar, Donald G., 1944. III. American Chemical Society. Division of Industrial and Engineering Chemistry. IV. American Chemical Society. Division of Industrial and Engineering Chemistry. Winter Symposium (1987: Minneapolis, Minn.) V. Series. QD39.3.E46S927 1987 ISBN 0-8412-1430-1
542'.8
87-24127
Copyright © 1987 American Chemical Society All Rights Reserved. The appearance of the code at the bottom of the first page of each chapter in this volume indicates the copyright owner's consent that reprographic copies of the chapter may be made for personal or internal use or for the personal or internal use of specific clients. This consent is given on the condition, however, that the copier pay the stated per copy fee through the Copyright Clearance Center, Inc., 27 Congress Street, Salem, MA 01970, for copying beyond that permitted by Sections 107 or 108 of the U.S. Copyright Law. This consent does not extend to copying or transmission by any means—graphic or electronic—for any other purpose, such as for general distribution, for advertising or promotional purposes, for creating a new collective work, for resale, or for information storage and retrieval systems. The copying fee for each chapter is indicated in the code at the bottom of the first page of the chapter. The citation of trade names and/or names of manufacturers in this publication is not to be construed as an endorsement or as approval by ACS of the commercial products or services referenced herein; nor should the mere reference herein to any drawing, specification, chemical process, or other data be regarded as a license or as a conveyance of any right or permission, to the holder, reader, or any other person or corporation, to manufacture, reproduce, use, or sell any patented invention or copyrighted work that may in any way be related thereto. Registered names, trademarks, etc., used in this publication, even without specific indication thereof, are not to be considered unprotected by law. PRINTED IN THE UNITED STATES OF AMERICA
Jensen and Truhlar; Supercomputer Research in Chemistry and Chemical Engineering ACS Symposium Series; American Chemical Society: Washington, DC, 1987.
ACS Symposium Series M. Joan Comstock, Series Editor
Downloaded by 80.82.77.83 on April 4, 2018 | https://pubs.acs.org Publication Date: October 22, 1987 | doi: 10.1021/bk-1987-0353.fw001
1987 Advisory Board Harvey W. Blanch University of California—Berkeley
Vincent D. McGinniss Battelle Columbus Laboratories
Alan Elzerman Clemson University
W. H . Norton J. T. Baker Chemical Company
John W. Finley Nabisco Brands, Inc.
James C . Randall Exxon Chemical Company
Marye Anne Fox The University of Texas—Austin
E . Reichmanis AT&T Bell Laboratories
Martin L . Gorbaty Exxon Research and Engineering Co.
C. M . Roland U.S. Naval Research Laboratory
Roland F. Hirsch U.S. Department of Energy
W. D. Shults Oak Ridge National Laboratory
G. Wayne Ivie USDA, Agricultural Research Service
Geoffrey K. Smith Rohm & Haas Co.
Rudolph J. Marcus Consultant, Computers & Chemistry Research
Douglas B. Walters National Institute of Environmental Health
Jensen and Truhlar; Supercomputer Research in Chemistry and Chemical Engineering ACS Symposium Series; American Chemical Society: Washington, DC, 1987.
Foreword
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T h e A C S S Y M P O S I U M S E R I E S was founded in 1974 to p r o v i d e a
m e d i u m for p u b l i s h i n g s y m p o s i a q u i c k l y in book form. T h e format o f the Series parallels that o f the c o n t i n u i n g A D V A N C E S IN C H E M I S T R Y SERIES except that, in order to save time, the papers are not typeset but are reproduced as they are submitted by the authors in camera-ready form. Papers are reviewed under the supervision o f the E d i t o r s w i t h the assistance o f the Series A d v i s o r y B o a r d and are selected to m a i n t a i n the integrity o f the s y m p o s i a ; h o w e v e r , v e r b a t i m reproductions o f p r e v i o u s l y published papers are not accepted. B o t h reviews and reports o f research are acceptable, because s y m p o s i a m a y e m b r a c e both types o f presentation.
Jensen and Truhlar; Supercomputer Research in Chemistry and Chemical Engineering ACS Symposium Series; American Chemical Society: Washington, DC, 1987.
