In the Frontiers of Computational Science: Lectures presented in the International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2005)

This volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2005), held in Corinth, Greece, October 2005. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume.

Table of Contents:
Recent improvements In the treatment of large molecular systems: modified parameters for hybrid Quantum Mechanics-Molecular Mechanics calculations; Relativistic Effects in the Chemistry of very Heavy and super heavy Molecules; Generalized Hopf algebra fundamental formula for non-orthogonal group functions; Theoretical Investigation of the nonlinear optical properties of chiral species; Grid Enabled Molecular Dynamics: classical and quantum algorithms; Model Energy Functions for Metallic Clusters and Surfaces; Computational Electron Spectroscopy - Application to Magnesium Clusters; Crystal Orbital theory for polarization of quasilinear periodic polymers in electric fields; On the radius of gyration of a dendritic block copolymer of first generation; From the Gas to Condensed Phases. Comprehensive Theoretical Investigations of the Formation of Clusters.; Interaction-induced polarizability and hyperpolarizability effects in CO2 ... Rg, Rg = He, Ne, Ar, Kr and Xe; The Role of Dynamics in Reactive Processes Relevant to Biophysical Chemistry; Theoretical Study on Open-Shell Nonlinear Optical Systems; Toxicity of Aliphatic Ethers: A Comparative Study; Charge instabilities in molecular materials: cooperative behavior from electrostatic interactions; Density functional response approach for electric properties of molecules; On electric polarizabilities and hyperpolarlzabilitles: The correlation, relativistic and vibrational contributions; Molecular Porarizabilities from Density-Functional Theory: From Small Molecules to Light Harvesting Complexes; Vibrational spectra of medium size molecular systems from DFT and ab-lnitio quartic force field calculations; Protein Engineering : Role of Computational Methods in Design of Thermally Stable Proteins; Recent Developments and Challenges in Chemical Simulations; Density Functional Calculations for Static Dipole Interaction Polarizabilities of NeN Cluster up to N < 30; Understanding local dielectric properties of water clusters; Structural and Electronic Properties of Metal Clusters; Structures and energetics of hydrogen-bonded clusters; Multi-scale approaches in Computational Materials Science; Adaptive grid technique for computer simulations of condensed matter using orbital-free embedding formalism; High-level calculations of electronic optical and structural properties of small silicon nanocrystals and nanoclusters; A Taxonomy for Model Characterization and Parameter Identification in Engineering Economics and Physical Chemistry of Industrial Processes; On the numerical solution of the Sine-Gordon equation in 2+ 1 dimensions; Comparison of Fuzzy-based MCDM and Non-fuzzy MCDM in Setting a New Fee Schedule for Orthopedic Procedures in Taiwan's National Health Insurance program; Monotone Iterative Method for Numeical Solution of Nonlinar ODEs in MOSFET RF Circuit Simulation; Semiparametric Smooth Transition Modeling for Nonlinear Time Series; Estimation of Diffusion Coefficients in Polymer Solutions; Parameter Optimization Algortithm with Improved Convergence Properties for Adaptive Learning

About the Author :
George Maroulis, Department of Chemistry, Faculty of Science, University of Patras; Theodore Simos, Department of Computer Science and Technology, Faculty of Sciences and Technology, University of Peloponnese