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" Supercomputer research in chemistry and chemical engineering : "
Klavs F. Jensen, editor, Donald G. Truhlar, editor.
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BL
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| Record Number
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599291
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b428510
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| Title & Author
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Supercomputer research in chemistry and chemical engineering : : developed from a symposium sponsored by the Division of Industrial and Engineering Chemistry of the American Chemical Society, the Minnoeota Supercomputer Institute, Cray Research Inc., and ETA Systems Inc. at the Industrial and Engineering Chemistry Winter Symposium, Minneapolis, Minnesota, March 16-17, 1987 /\ Klavs F. Jensen, editor, Donald G. Truhlar, editor.
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| Publication Statement
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Washington, DC :: American Chemical Society,, 1987.
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| Series Statement
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ACS symposium series,; 353
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vii, 436 pages :: illustrations ;; 24 cm.
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| ISBN
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0841214301
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: 9780841214309
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Includes bibliographical references and indexes.
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| Contents
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Supercomputer research in chemistry and chemical engineering : an introduction / Klavs F. Jensen and Donald G. Truhlar -- Theoretical approaches to metal chemistry / Charles W. Bauschlicher, Jr., Stephen R. Langhoff, Harry Partridge, Timur Halicioglu, and Peter R. Taylor -- Theoretical methods and results for electronic structure calculations on very large systems : carbon clusters / Jan Almlöf and Hans Peter Lüthi -- Local density functional theory of surfaces and molecules : unified electronic structural approach / E. Wimmer, A.J. Freeman, C.-L. Fu, P.-L. Cao, S.-H. Chou, and B. Delley -- Ab initio self-consistent field-molecular orbital calculations including long-range Coulomb effects : alpha-quartz and defects / F. Sim, C.R.A. Catlow, M. Dupuis, J.D. Watts, and E. Clementi -- Using computer simulations to probe the structure and dynamics of biopolymers / Ronald M. Levy, Fumio Hirata, Kwang Kim, and Peisen Zhang -- Dynamic simulation of complex molecular systems / H.J.C. Berendsen, W.F. van Gunsteren, E. Egberts, and J. de Vlieg -- Applications of molecular dynamics for structural analysis of proteins and peptides / Bernard R. Brooks -- Quantum mechanical simulations of polymers for molecular electronics and photonics / M. Dupuis, H.O. Villar, and E. Clementi -- Simulations of macromolecular systems / Peter J. Ludovice, Marc G. Davidson, and Ulrich W. Suter -- Sensitivity of vibrational and rotational energy transfer to the potential energy surface in the collision of two molecules : large-scale quantum mechanical calculations / David W. Schwenke and Donald G. Truhlar -- Computational investigations of organic reaction mechanisms / William L. Jorgensen, James F. Blake, Jeffry D. Madura, and Scott D. Wierschke -- Molecular dynamics studies of crystal growth and thin films / George H. Gilmer and Marcia H. Grabow -- New horizons for computational chemistry : global simulation approach / E. Clementi and G.C. Lie -- Theory and computer simulation of structure, transport, and flow of fluid in micropores / H.T. Davis, I. Bitsanis, T.K. Vanderlick, and M.V. Tirrell -- Computational aspects of complex dynamics / Ioannis G. Kevrekidis -- Numerical analysis of cellular solidification microstructures / Robert A. Brown, N. Ramprasad, and Mark J. Bennett -- Application of supercomputers to model fluid transport and chemical kinetics in chemical vapor deposition reactors / Robert J. Kee, Greg H. Evans, and Michael E. Coltrin -- Growth of compound semiconductors and superlattices by organometallic chemical vapor deposition : transport phenomena / Klavs F. Jensen, Dimitrios I. Fotiadis, Donald R. McKenna, and Harry K. Moffat -- Numerical resolution of front phenomena by regridding techniques / J. Degreve, P. Dimitriou, J. Puszynski, V. Hlavacek, S. Valone, and R. Behrens -- Extinction of counterflow premixed laminar flames / M.D. Smooke and V. Giovangigli.
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Chemistry-- Data processing, Congresses.
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Supercomputers, Congresses.
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| LC Classification
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QD39.3.E46S927 1987
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| Added Entry
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Jensen, Klavs F.,1952-
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Truhlar, Donald G.,1944-
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American Chemical Society., Division of Industrial and Engineering Chemistry.
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American Chemical Society., Division of Industrial and Engineering Chemistry., Winter Symposium(1987 :, Minneapolis, Minn.)
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