Computer Aided Innovation of New Materials

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)