In the Frontiers of Computational Science

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

• 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