Computational Methods in Science and Engineering: Theory and Computation: Old Problems and New Challenges, Lectures Presented at the International Conference on Computational Methods in Science and En

, by Maroulis, George; Simos, Theodore E.

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ISBN: 9780735404779 | 0735404771
Cover: Hardcover
Copyright: 1/31/2008

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All papers have been peer-reviewed. The aim of ICCMSE 2007 is to bring together computational scientists and engineers from several disciplines in order to share methods, methodologies and ideas. The potential readers of these proceedings are all the scientists with interest in the following fields: Computational Mathematics, Theoretical Physics, Computational Physics, Theoretical Chemistry, Computational Chemistry, Mathematical Chemistry, Computational Engineering, Computational Mechanics, Computational Biology and Medicine, Scientific Computation, High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Software Tools, Advanced Numerical Algorithms, Modeling and Simulation of Complex Systems, Web-based Simulation and Computing, Grid-based Simulation and Computing, Computational Grids, and Computer Science.

European Society of Computational Methods in Sciences and Engineering (ESCMSE)
Time-dependent Molecular Reaction Dynamics	p. 1
A Elementary Energetic Effects of Radiation Damage to DNA and RNA Subunits	p. 10
Left-handed Metamaterials: A New Frontier in Optics?	p. 17
At the Cutting Edge of a Petascale Computing World: An Overview of Petascale System Interconnect Project	p. 23
Interatomic (Intermolecular) Decay Processes in Clusters: Current Status and Outlook	p. 39
Molecular Currents and Aromaticity	p. 47
Electron Momentum Spectroscopy and Its Applications to Molecules of Biological Interest	p. 54
Nonlinear AC Dielectric Response in Polyelectrolytes	p. 82
Prediction of Fluid Phase Behavior from Molecular Models	p. 93
Mechanisms of Nucleotidyl Transfer Catalyzed by the Yeast RNA Polymerase II	p. 104
Applications of a Novel Spin-free Combinatoric Open-shell Coupled Cluster (COS- CC) Theory to Single-reference Doublets	p. 111
Elongation Method Applied to Aperiodic Systems - Random Polypeptides, High Spin Alignment, Polymer in Solvent, and DNA	p. 120
Molecular Response Properties Calculated and Analyzed Using Static and Time-dependent DFT	p. 138
Genetic Algorithm for Structural Optimization of Tubular Nanostructures	p. 168
Applications of Response Theory with Relaxation	p. 176
Temperature Dependence of the Polarizability of Sodium Clusters: An All-electron Density Functional Study	p. 207
Nuclear Quantum Effects on the Structural Properties of Solids	p. 212
Computational Methods for Fundamental Studies of Plasma Processes	p. 224
Induced Rayleigh and Hyper-Rayleigh Spectra Pair Hyperpolarizability	p. 250
Spin-orbit Coupling Effects in Di-hydrides of Third-row Transition Elements	p. 257
Approximate Procedures in Multireference Perturbation Theory: Successes and Limitations	p. 268
A Dynamically Adaptive Refinement in Muliresolution Multiwavelet Basis for Dynamical Quantum Wavefunctions	p. 292
Molecular Dynamics and Monte Carlo Simulations of Organic Compounds Adsorbed on Ice Surfaces	p. 296
On the Frontier Bond Location in the QM/MM Description of Peptides and Proteins	p. 308
The Linear and Non-linear Optical Properties of Some Noble Gas Compounds	p. 316
Vibrational Analysis from Quantum Mechanic Molecular Dynamics Trajectories	p. 329
Constrained Variational Response to Fock-space Multi-reference Coupled-cluster Theory: Formulation for Excited-state Electronic Structure Calculations and Some Pilot Applications	p. 337
The Electronic Flux in Chemical Reactions. Insights on the Mechanism of the Maillard Reaction	p. 345
Multi-scale Simulations for Materials and Life Sciences	p. 350
Recent Progress in the Computation of Non-linear Optical Properties of Chiral Systems	p. 379
Theoretical Approach to Large Two-photon Absorption Cross Section in Extended [pi]-Conjugated Systems	p. 389
Multiscale Modeling of Molecular Magnets	p. 406
Calculations of the Stabilization Energies of the Building Blocks of Biomacromolecules	p. 416
Applications of B3LYP Method for Enzyme Reactions: O[subscript 2] Reduction by Cytochrome c Oxidase and Ubiquinol Oxidation by Cytochrome bc[subscript 1] Complex	p. 425
Directional Aspects of Swift Ion Stopping in a Proto-biological Molecule: Formaldehyde	p. 437
Highly Compact Wavefunctions for Four-body Systems	p. 448
Coherent-states Dynamics: A Tribute to N. Yngve Ohrn	p. 460
Similarities and Difference between Silicon and Carbon Nanostructures: Theoretical Predictions	p. 474
A Unifying View of Computational Electrochemistry	p. 481
Recent Advances in the Theory of Zagreb Indices	p. 487
COBRAMM: A Tunable QM/MM Approach to Complex Molecular Architectures. Modelling the Excited and Ground State Properties of Sized Molecular Systems	p. 491
Towards Understanding Different Spatial and Temporal Scales	p. 506
Simulation of Proton Transfer Processes and Excited-state Properties in Proteins with QM/MM Methods	p. 513
Computer Simulation of Liquid Crystal Materials: From Generic to Specifically Decorated Molecular Models	p. 520
Bioexcimers as Precursors of Charge Transfer and Reactivity in Photobiology	p. 526
Controlled Intersubband Population Dynamics in a Semiconductor Quantum Well	p. 533
Laser-induced Dynamical Chirality and Intramolecular Energy Flow in the CH Chromophore	p. 541
High-energy Quantum Dynamics in Ultra-Intense Laser Pulses	p. 552
Ab Initio Many-electron Calculation of Hyperfast Time-resolved Coherent Excitation and Decay of Polyelectronic Atoms	p. 560
Tomographic Imaging of Molecular Orbitals in Length and Velocity Form	p. 570
Laser Control of Wavepacket Photodissociation and Photoisomerization Dynamics in Isolated Molecules	p. 576
Two-step Fuzzy Multicriteria Ranking of Whole Cells Immobilization Methods for Biosensor/Biocatalyst Selection/Synthesis	p. 586
Mathematical Characterization of DNA Sequences - Towards New Directions	p. 596
Reducing Spatial Data Complexity for Classification Models	p. 603
Experimental Structural Studies of Solutes in Aqueous Solution	p. 614
Coupling MD Simulations and X-ray Absorption Spectroscopy to Study Ions in Solution	p. 621
Graph-based Improvement of Edit Distance Attacks	p. 627
Equation-of-state Model for Temperature-responsive Polymers with Tunable Response Onset	p. 636
Computer Design of Copolymers with Desired Functionalities: Microphase Separation in Diblock Copolymers with Amphiphilic Block	p. 652
Simulation-based Evolutionary Method in Antenna Design Optimization for WLAN and Wireless Communication Applications	p. 659
Evolutionary Estimation of Diffusion Models in Multi-generation NAND Flash Memory Using Genetic Algorithm	p. 671
Author Index	p. 677
Table of Contents provided by Blackwell. All Rights Reserved.

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Computational Methods in Science and Engineering: Theory and Computation: Old Problems and New Challenges, Lectures Presented at the International Conference on Computational Methods in Science and En

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