With advanced materials being in the midst of a widely acknowledged revolution, there is relentless pressure on scientists and engineers to be on the currint edge of emerging theories and design methodologies. The 379 papers in the two-part volume bring together the expeience of specialists in the entire field of applications of materials science. This multidisciplinary meeting was held to bring together workers in a wide range of materials science and engineering activities who employ common analytical and experimental methods in their day-to-day work. The results of the meeting should be of world-wide interest, and should help to stimulate future research and analysis in this area.
Part 1 Information transfer and integration: knowledge discovery and
knowledge probability distribution for the EPIOS spectroscopic KB-DSS, J.-E.
Dubois; problems in statistical treatment of materials life data, S.
Nishijima and Y. Monma. Part 2 Electronic structure theory for materials
research: ab initio simulations on parallel computers, M.C. Payne et al;
theoretical study of organic magnetisms - nitronyl nitroxide and related
species, M. Okumura et al. Part 3 Molecular dynamics and Monte Carlo
simulations: molecular dynamics simulation of network glasses and algorithms
on parallel [ SIMD and MIMD] architectures, P. Vashishta et al; Monte Carlo
studies of compositional ordering in binary semiconductors, B Duenweg and
D.P. Landau. Part 4 Lattice defects and disordered materials - atomistic
modelling and atom manipulation: calculation of the properties of elementary
defects in metals, A. Seeger and M. Faehnle; calculations of positron states
in novel superconductors, S. Ishibashi et al. Part 5 Phase diagrams:
calculation of phase diagrams for commercial aluminium alloys, L. Kaufman;
three-dimensional thermal calculation of phase change optical disks using
internal energy, T. Ishizuka et al. Part 6 Quantum chemistry: a quantum
chemical reaction design for preparing uniform a-SiC films based on a ab
initio molecular orbital method, K. Sato et al; theoretical models for
substituted C60, N. Matsuzawa et al. Part 7 Molecular mechanics: toward a
better understanding of covalent bonds, H.D. Thomas et al; an efficient
algorithm for finding low-energy conformations of chain molecules, E. Osawa
et al. Part 8 Chemometrics and chemical pattern recognition: the universal
partial least squares, UNIPALS, algorithm for partial least squares, PLS,
regression, W.J. Dunn III; distortion free digital filter for chromatography,
K. Yanagi. Part 9 Organic synthesis design and structure elucidation: neural
network system for the identification of infrared spectra, K. Tanabe and H.
Uesaka; organic synthesis design system CASINO, T. Uchimaru and K. Tanabe.
Part 10 Catalytic science and engineering: molecular graphics applied to the
investigations of sorbates in zeolites, D.P. Vercauteren et al; ESYCAD - an
expert system for catalyst design, E. Koerting and M. Baerns. Part 11 Drug
and molecular design: drug design based on artificial intelligence approach,
G. Klopman and O.-T. Macina. Part 12 Biomolecular analysis and protein
engineering: advanced computer applications in protein engineering, T. Yao.
Part 13 Polymer materials - science, engineering and design: molecular
dynamics simulation of polymer wettability, G.P. Puglia. (Part contents)
