By Klavs F. Jensen and Donald G. Truhlar (Eds.)
content material: Supercomputer learn in chemistry and chemical engineering : an advent / Klavs F. Jensen and Donald G. Truhlar --
Theoretical methods to steel chemistry / Charles W. Bauschlicher, Jr., Stephen R. Langhoff, Harry Partridge, Timur Halicioglu, and Peter R. Taylor --
Theoretical tools and effects for digital constitution calculations on very huge structures : carbon clusters / Jan Almlöf and Hans Peter Lüthi --
neighborhood density practical thought of surfaces and molecules : unified digital structural strategy / 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 together with long-range Coulomb results : alpha-quartz and defects / F. Sim, C.R.A. Catlow, M. Dupuis, J.D. Watts, and E. Clementi --
utilizing laptop simulations to probe the constitution and dynamics of biopolymers / Ronald M. Levy, Fumio Hirata, Kwang Kim, and Peisen Zhang --
Dynamic simulation of advanced molecular structures / H.J.C. Berendsen, W.F. van Gunsteren, E. Egberts, and J. de Vlieg --
purposes of molecular dynamics for structural research 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 structures / Peter J. Ludovice, Marc G. Davidson, and Ulrich W. Suter --
Sensitivity of vibrational and rotational power move to the capability strength floor within the collision of 2 molecules : large-scale quantum mechanical calculations / David W. Schwenke and Donald G. Truhlar --
Computational investigations of natural response mechanisms / William L. Jorgensen, James F. Blake, Jeffry D. Madura, and Scott D. Wierschke --
Molecular dynamics stories of crystal progress and skinny motion pictures / George H. Gilmer and Marcia H. Grabow --
New horizons for computational chemistry : international simulation technique / E. Clementi and G.C. Lie --
conception and computing device simulation of constitution, shipping, and stream of fluid in micropores / H.T. Davis, I. Bitsanis, T.K. Vanderlick, and M.V. Tirrell --
Computational facets of complicated dynamics / Ioannis G. Kevrekidis --
Numerical research of mobile solidification microstructures / Robert A. Brown, N. Ramprasad, and Mark J. Bennett --
program of supercomputers to version fluid delivery and chemical kinetics in chemical vapor deposition reactors / Robert J. Kee, Greg H. Evans, and Michael E. Coltrin --
development of compound semiconductors and superlattices by way of organometallic chemical vapor deposition : shipping phenomena / Klavs F. Jensen, Dimitrios I. Fotiadis, Donald R. McKenna, and Harry okay. Moffat --
Numerical solution of entrance phenomena through regridding concepts / 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.