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Theoretical Chemistry Comes Alive: Full Partner with Experiment

Goddard, William A., III (1985) Theoretical Chemistry Comes Alive: Full Partner with Experiment. Science, 227 (4689). pp. 917-923. ISSN 0036-8075. doi:10.1126/science.227.4689.917.

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During the last decade, advances in computational techniques and in the extraction of chemically useful concepts from electronic wave functions have put theorists into the mainstream of chemistry. Some recent examples of the prediction of spectroscopic quantities and the elucidation of catalytic processes for homogeneous and heterogeneous reactions from theoretical calculations are used to illustrate how theory and experiment are now full partners in chemical research. It is expected that during the next decade the thrust of theoretical chemistry will be to combine the knowledge of fundamental chemical steps and fundamental interactions with advances in chemical dynamics and irreversible statistical mechanics and in computer technology to produce simulations of chemical systems with competing reactions taking place simultaneously at various reaction sites. The promise of such simulation is illustrated by a study of the enzyme thermolysin.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1985 American Association for the Advancement of Science. Contribution No. 7139 from the Arthur Amos Noyes Laboratory of Chemical Physics. Parts of the work reported here were supported by grants from the National Science Foundation (CHE83-18041 and DMR82-15650), the Donors of the Petroleum Research Fund of the American Chemical Society (13110-AC5,6), and by contracts with the Department of Energy (Jet Propulsion Laboratory, Energy conversion and Utilization Technologies Program) and Shell Development Company. It is also a pleasure to acknowledge the excitement and fun of interacting with the excellent graduate students at Caltech. I particularly thank Dr. Larry Harding, Argonne National Laboratory, for his work on the CH2 molecule; Professor Tony Rappe, Colorado State University, for his work on metathesis; Dr. Janet Allison for her work on the reactions on MoO_3; and Dr. Barry Olafson for his work on thermolysin.
Funding AgencyGrant Number
American Chemical Society Petroleum Research Fund13110-AC5,6
Department of Energy (DOE)UNSPECIFIED
Shell Development CompanyUNSPECIFIED
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Caltech Arthur Amos Noyes Laboratory7139
Issue or Number:4689
Record Number:CaltechAUTHORS:20150107-140645791
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Official Citation:Theoretical Chemistry Comes Alive: Full Partner with Experiment William A. Goddard III Science 22 February 1985: 227 (4689), 917-923. [DOI:10.1126/science.227.4689.917]
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:53294
Deposited By: Tony Diaz
Deposited On:08 Jan 2015 02:48
Last Modified:10 Nov 2021 20:00

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