Supercomputer Research in Chemistry and Chemical Engineering

✍ Scribed by Klavs F. Jensen and Donald G. Truhlar (Eds.)

• Publisher: American Chemical Society
• Year: 1987
• Tongue: English
• Leaves: 434
• Series: ACS Symposium Series 353
• Category: Library

✦ Synopsis

Content: 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.