Chemistry computation program hits stride After a painfully slow start, the National Resource for Computation in Chemistry (NRCC) appears to be off and running. A year after Dr. William A. Lester Jr. arrived at Lawrence Berkeley Laboratory as NRCC's first director, a scientific staff is in place, a library of state-of-the-art software is expanding rapidly, grants are being made to researchers interested in advancing the state of the art, and plans are being laid to follow up last year's series of computer chemistry workshops with a new series that will include two international workshops. "Once Lester accepted the post, he moved very efficiently in getting the staff together," says Dr. Kenneth B. Wiberg of Yale University, an organic chemist who uses computers extensively. "Things are moving as well as one could have reasonably expected," agrees Dr. William H. Miller, a computer chemist at the University of California, Berkeley. NRCC did get a slow start. The program's funding agencies, the Department of Energy and the National Science Foundation, did not select LBL as the host institution until a few months before NRCC's phase I was to begin on Oct. 1, 1977. The first order of business for NRCC's policy board was to choose a director. But by the time Lester had accepted the post and obtained a leave of absence from his job at the IBM Research Laboratory in San Jose, Calif., it was Feb. 13, 1978. NRCC was already six months behind schedule. At least partly for this reason, says NRCC division administrator George E. Towns, NRCC has asked the funding agencies to extend the original phase I timetable one year, to Sept. 30,1981. The project's phase I funding of $5.3 million thus would be spread out over four years instead of three. The phase I program is basically an experimental period, a proof-of-concept vehicle for an as-yet-undefined phase II. Lester hopes NRCC can be greatly expanded in phase II, perhaps with its own building and computer center. The project now shares time at LBL's computer center. Proving a concept, however, first requires having a clear idea of what the concept is. Lester notes he spent a good deal of time during his first year trying to obtain a consensus within the chemical community as to what NRCC is and what it should do. As Berkeley's Miller says, "Everybody had his own vision of what NRCC ought to do. Some felt it should be mainly service oriented. Others thought it should be a research institute. "As in all things," he says, "NRCC is a compromise." The policy that finally emerged is outlined in NRCC's December 1978 bulletin, which classifies the program's functions into three broad areas. First is education: making information
on existing and developing computational technology available to all segments of the chemical community. Second is service: making state-ofthe-art computational facilities (software and hardware) accessible to the chemistry community. Third is research: fostering research and development of new computational methods for application to chemical problems. NRCC is pursuing its education objective through a series of computer chemistry workshops. The three workshops held last year were well received and well attended, Lester says. Three more will be held in 1979. "Computational Methods for Molecular Structure Determination" will be a two-week workshop cosponsored by the Quantum Chemistry Program Exchange at the University of Indiana, Bloomington, from Aug. 13 to 24,1979. This workshop will include "laboratory" sessions—hands-on experience with NRCC codes using remote access to the LBL computer. A week-long session at Argonne National Laboratory, June 25 to 29, will focus on coupled equations and scattering. A third meeting, with time and location not yet determined, will study stochastic and molecular processes. In addition, Lester says, NRCC has agreed to sponsor joint workshops with Europe's Centre for the Calculation of Atomic & Molecular Properties in 1979 and 1980. "It's indicative of the kind of potential that exists for NRCC," says Lester. NRCC is fulfilling its service function through its software library, just now getting under way. The scientific staff is seeking to document the best programs available for various kinds of calculations, and to help NRCC's customers use them. The programs fall into three broad areas: chemical kinetics, macromolecular science and statistical mechanics, and quantum chemistry. "It's the kind of thing that's most helpful to me," says Yale's Wiberg. "A lot of people, particularly experimental chemists, can now use codes they never could before." Says Miller, "Somebody like me, who's not a computer jock, can go to NRCC and ask them if such-and-such a program will do what I want it to do." NRCC's service function is likely to be the facility's most visible activity during the first few years. Research into new computer techniques is now being done mostly through NRCC grants to outside investigators, just as most of the codes now in the software library have been developed by outsiders. The emphasis may shift to in-house research during phase II, Lester says, but for now the staffs time is going toward building up the software library. In any case, NRCC's staff is operating presently with a tight budget and with only partial use of one computer, LBL's CDC-7600. Mitch Waldrop, C&EN West Coast
Archaeological Chemistry II Advances in Chemistry Series No. 171 Giles F. Carter, Editor Eastern Michigan University A symposium sponsored by the Division of the History of Chemistry of the American Chemical Society. Beautifully illustrated with 15 color plates and printed on high-quality enameled stock, this book highlights the great strides that have been made in understanding the origin and distribution of archaeological specimens composed of pottery, glass, metal, bone, and pitch, through the unfolding of new and improved analytical techniques. Emphasis is on the historical knowledge derived from the chemical analysis and investigation of various artifacts including South American dyes, Egyptian glass, ancient Near Eastern ivory, Spanish ceramics, Chinese bronzes, prehistoric American copper, and copper-based Roman coins. CONTENTS Perspectives and General Techniques: Chemistry and Archaeology • Conservation of Archaeological Materials • Radiocarbon Dating • Spark Source Mass Spectrometry • Applications of X-Ray Radiography • Organic Materials: Trace Element Analysis in Bone • Amino Acid Analysis in Radiocarbon Dating of Bone Collagen • Ammo Acid Racemization Dating of Bone and Shell • Ancient Near Eastern Archaeological Ivory Artifacts • Asphalts from Middle Eastern Sites • The Identification of Dyes in Textiles • Ceramics: Analysis of Early Egyptian Glass • Spanish and SpanishColonial Majolica Ceramics • Soapstone Artifact Characterization • Atomic Absorption Spectroscopy of Archaeological Ceramic Materials «Metals: Lead Isotope Ratios in the Manufacture of Pigments • Lead Isotope Analyses and Sources of Nigerian Bronzes" • Ancient Chinese Bronze Compositions • Prehistoric Copper Artifacts • Chemical Compositions of Copper-Based Roman Coins
389 pages (1978) Clothbound $46.00 LC 78-26128 ISBN 0-8412-0397-0 No. 138 Archaeological Chemistry I 254 pages (1974) Clothbound $29.00 SIS/American Chemical Society 1155 16th St., N.W./Wash., D.C. 20036 Please send the following. . Archaeological Chem I (ACH 0211 -7) $29.00 ea
Archaeological Chem. II (ACH 0397-0) $46.00 ea
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Feb. 26, 1979 C&EN
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