Advances in Computational Methods in Sciences and Engineering 2005 (2 vols): Selected Papers from the International Conference of Computational Methods in Sciences and Engineering 2005 (ICCMSE 2005)

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Simulation of Diffraction Efficiency in Oriented Bacteriorhodopsin Films
An Efficient Estimation Scheme for the Space Dependent Dispersion of a Solute Transport Equation
A Fast Laplace Transform Finite Difference Scheme for the Black-Scholes Equation
Adaptive Model Based Control of Optimized Bioprocess Temperature
Immittance Matrix Partition by Hypothetical Capacitor
Theoretical Studies on Solid α,ω-Diamine Salts
Polarizability and Capacitance of Platonic solids and Kerr constant of Proteins
Flow Cessation of Viscoplastic Fluids in Poiseuille Flows
Quantum Nuclear Scattering calculations on the BEgrid
A New Approach of Dynamics Model
Three Dimensional Modelling of Turbulencc
Sign-consistent ab initio Molecular Wave Functions
Fluctuation Expansion in the Quantum Optimal Control of One Dimensional Perturbed Harmonic Oscillator
A Constrained and Nonsmooth Hydrothermal Problem
Cross-layer Simulations for Performance Evaluation of Self-organized Wireless Networks
Tuning a Portfolio Management Model on Historical Data using a Parallel Three-Stage Stochastic Programming Model
Inverse Laplace transforms of luminescence relaxation functions
Calculation of Vibrational Levels of Three-Atomic Molecules in the Ground Rotational State on Example of NO2
Two Approaches for Modelling Hydrate Growth
An Implicit Finite Difference Scheme for Simulating the Space Fractional-order Riesz Diffusion Processes
Statistical Mechanical Study of Dimethyl-Sulfoxide/Water Eutectic Mixture by Molecular Dynamics Simulation
Adaptive Repetitive Control for an Eccentricity Compensation of Optical Disk Drivers
Intelligent Building Network System Integration using TCP/IP
DSCM (Dual Switching Control Module) Design to Heighten Reliability of System
Performance Evaluation of the Smart Airbag ECU
Global and Local Electrophilicities as Descriptors of Toxicity
Estimation of Spatially Varying Diffusivity in an Infiltration Problem
A Simplistic Technique to Optimize Reactive Power Management in the Electrical Installation for Ensuring Maximum Savings and Reducing Cost of Electricity Consumed
An Elementary Speculative Strategy in the case of Informations about the Future Behaviour of the Market
A Mathematica package for the solution of ordinary differential equations using Taylor series method
A New Quantitative Structure-Property Relationship (QPRS) Model based on Topological Distances of Non-Isomorphic Subgraphs
A MP2 Study of Low Energy Structures of the Fluorobenzene Dimer
Computation of Switching Surfaces using Grobner Basic
Determination of Quantum Expectation Values Via Fluctuation Expansion
Structure analysis of second order reduced density matrix expanded in geminal basic
Numerical analysis of pressure field on curved self-weighted metallic roofs due to wind effect by the Finite Volume Method
Non-linear buckling analysis of a self-weighted metallic roof by the finite element method
Cooperative Ant Colonies Solve the Vehicle Routing Problem
A Perspective on Computational Science and Its Status in Academia
Time-Space Least-Squares Spectral Element Method for Population Balance Equations
MPI and JavaRMI Skeletons for the Branch-and-Bound Technique
An Approach for Simultaneous Structure Determination and Parameter Estimation Using MINLP Techniques
Using Shape Function in Ceil Centred Finite Volume Formulation for Two Dimensional Stress Analysis
A New Approach in Cell Centred Finite Volume Formulation for Plate Bending Analysis
Performance of Different DFT/ECP Combinations in the Study of Platinum Anticancer Drugs
The Sound of a Different Bell: Density Functional Theory as a Tool for the Study of Classical Liquids
An Advanced Numerical Method for Recovering Image Velocity Vectors Field
Remark on Testing Irreducibility of Polynomials over Finite Fields
A Generic Design of Ladder Algorithm for Automation of Backwash Water Treatment Plant
Embedding Wave Function Theory in Density Functional Theory
Convexification Strategies for Solving the Nonlinear Sum of Ratios Problem
Information Theoretical Analysis of Diagrams Represented by Cutting Segments
Adenosine Triphosphate ATP, a Cellular Key Molecule, is Affected by Non-Resonant Optical Frequencies
Systems with Combined Damping: Finite Element Modelling and Dynamic Analysis
Optimal Design of Large Wheel Loaded Vehicle Decks
Heuristic Functions, Primitive Recursion and Recursivity
Prediction of thawing time of frozen foodstuffs with a one dimensional finite difference model
Prediction and Study of Passive Pollutant Dispersion in a Street-Canyon in London Using Computational Fluid Dynamics Techniques
Combined beat and fluid flow in a double wail infant incubator
The effect of process parameters on thawing time of frozen foodstuffs with a one dimensional finite difference model
DFT Study and NBO (Natural Bond Orbital) Analysis of the Mutual Interconversion of Cumulene Compounds
Digital Hearing Aid DSP Chip Parameter Fitting Optimization
Model and Algorithm Research for Seeking Efficient Monitor-Nodes Measuring Network Traffic
Numerical Solution of the two-dimensional time independent Schrödinger Equation by symplectic schemes based on Magnus Expansion
Modeling Knowledge in Traditional Chinese Medicine with Influence Diagrams and Possibility Distributions
Bayesian Sample Size Calculations with Imperfect Diagnostic Tests
Practical Aspect of Refactoring Patterns for a XP Project
Vertical temperature in the atmoshere during surface inversions
Molecular Structures and Conformations of Some Thioperoxides RS-OR’: Experiment and Theory
CIONO Loss Mechanism in The Presence of NO2 : A Quantum-Mechanical Study
Input File of Mathematical Phantom for MCNP-4B Code
Modeling excess surface energy in dry and wetted calcite systems
Investigation into Stability and Interfacial Properties of CO2 Hydrate - Aqueous Fluid System
Constrained free form deformation on subdivision surfaces
The Predictive Behavior of The Phase Transition Temperatures of Imidazolium Based Ionic Liquids
A New Fast Algorithm for Exact Calculation of the Discrete 2-D and 3-D X-Ray Transform
An Integration Technology of Checkpointing for DMR with Energy-Aware
Open Mathematical Engine Interface and Its Application
Theoretical and experimental methods applied to development of new medicines. The arise of new era of drug delivery systems based upon cyclodextrins molecular structure
Monte Carlo Simulation of Hydrogen Adsorption in Single Walled Silicon Nanotubes
Algorithms for the Construction of the Semi-analytical Planetary Theories
Finite Element Methods for Self-adjoint Singular Perturbation Problems
Fast Searching and Blind Detecting LSB Steganographic Images on the Internet
A Remote Sensing Application Workflow and its Implementation in Remote Sensing Service Grid Node
Learning Characteristics of Multi-Layered Higher Order Neural Networks
The Remeshing Problem in the Multi Scale Strain Localization CAFE Approach
Methodology to Modify Existing Electromechanical Disc-type Energy Meters to AMR
Interplay of Charge Distribution and Conformation in Polypeptides. Comparison of Theory and Experiment
Theoretical Calculations of Homoconjugation Equilibrium Constants in Systems Modeling Acid-Base Interactions the in Side-Chain of Biomolecules Using the Potential of Mean Force
Decomposition method in comparison with Numerical Solutions of Burgers Equation
Speech Frame Extraction Using Neural Networks and Message Passing Techniques
Photoionisation of Nitric Oxide in the Upper Atmosphere. A MQDO Study
Partially Linear SVMs used to Predict Mine Slope Movements
Estimation of Chemical Potential in Molten Rare Earth and Alkali Chlorides by Molecular Dynamics Simulation
Exploration of conformational space of linear EAE antagonist [Arg91, Ala96] MBP87-89 and proposal of a putative bioactive conformation in DMSO-d6
Theoretical Calculations constitute a Valuable Tool to Understand the Molecular Basis of Hypertension
Phase Space Consideration in Quantum Dynamical Fluctuation Expansion
The Gas-Phase Proton Affinity: Basis Set And Correlation Effects
Surface Magnetism in YCo2
Application of Symplectic Partitioned Runge-Kutta Methods to Hamiltonian Problems
Binding States and Structural Analysis of Hydroxyl on Ag(111)
A Generalized False Position Numerical Method for Finding Zeros and Extrema of a Real Function
Large-Scale Water Flow Simulation in Mathematica Computing Environment with a PC Cluster
Natural Bond Orbital (NBO) Analysis Of The Metallotropic Shifts in Cyclopentadienyl(trimethyl)silane, -germane and -stannane
Kinetic Control of the Production of Fullerene Derivatives: Illustrative Computations on Thermodynamics and Kinetics of C60O and C60O2
Virtual Plant Evolution with Genetic Algorithms
Runge - Kutta Methods for Fuzzy Differential Equations
Improving On-the-fly Race Detection for Message-Passing Programs
Estimating the Regularization Parameter for the Linear Sampling Method in Acoustics
Fixed Point Iterative Method to solve 1D wave equation. Application to 1D photonic crystals
A Movement Tracking Management Model with Kalman Filtering, Global Optimization Techniques and Mahalanobis Distance
Application of Nonlinear Dynamics in WLANs
Chaos Engineering against Conflicts between WiFi and Bluetooth Coexisting Devices
Formalization of a Biological Domain with Beta Binders
Potential Energy Surfaces For Triatomic And Tetratomic van der Waals Complexes
An Efficient Facial Animation Method for Mobile Agent Display
Computational Methods in Pursuit-Evasion Problems
Synchronizing Finite Automata with Short Reset Words
Profit optimization of Batch Reactor
Reduced Dimensionality Approaches in Quantum Dynamics. Ozone Photodissociation including Nonadiabatic Effects
Theory and Applications of a Nonlinear Principal Component Analysis
Comparative Study on Gradient and Hessian Estimation by Kriging and Neural network approximation for Optimization
Energy Management System Based on Nonlinear Optimization for Direct Fuel Injection Engine and Continuous Variable Transmission
Smooth Surface and Detailed Voxel Construction with Volumetric Implicit Function for Neurosurgical Simulation
Hierarchical-Key Renewal Scheme For Multi-level Multicast Access Control
Boson Peak in Amorphous Silicon
The Fuzzy Neural Network: Application For Trends in River Pollution Prediction
Key Concepts for Implementation a Web-Based Project Management in Worldwide Science Project
Modeling the dissociation of carbon dioxide and methane hydrate using the Phase
Field Theor y
Effect of the Entropy Compensation on the Stability of Host-Guest Complexes Applied in Selective Chemical Sensors
Modeling of Pressure Effects on Absorption Spectra of Solvated Chlorophyll and Bacteriochlorophyll Molecules
Electronic Structures of Self-Assembled Monolayer of Molecules of Symmetric Disulfides of Benzoic Acid
Grid-based Dichotomy Search Algorithm with Radiative Transfer Computation for Atmospheric pollution monitoring
Optimal Rural Water Distribution Design Using Labye’s Optimization Method and Linear Programming Optimization Method
Resonance in an Interacting Induced-Dipole Polarization Model
Effects of Two-Photon Absorption on the Propagation of Optical Solitons
Explicit Eighth Order Hybrid Numerov Type Methods With Nine Stages
New Approach to Monitor the Tool Condition in a CNC Machining Center
Electron Energy Level Calculation for a Three Dimensional Quantum Dot
A Generic Numerical Inverse Kinematic Algorithm for the Articulated Robot
Vector Property Generation by a Stochastic Growth Process
Variable Population Size Made Genetic Algorithm Optimal
Numerical Modelling Of Wave Induced Circulation
Calculation of the Atomic Integrals by means of so(2,1) Algebra
Vector based Fault-Tolerant Routing in Hypercube Multicomputers
Automatic Reconstruction in Single Photon Emission Computed Tomography Using Inhomogeneous Markov Random Fields Models
Convergence of a Colocated Finite Volume Scheme for the Incompressible Navier-Stokes Equations
Electric (hyper)polarizability: From atoms and molecules to the nonlinear optics of materials A celebration of David Bishop’s contribution
David M. Bishop, the quintessential gentleman-scientist
Anisotropic Continuum Model for the description of the Effect of Deformable Polarizable Polymer Matrix on the Nonlinear Optical Response of Incorporated Chromophores
Ab initio Investigation of Doping-effects on the Electronic and Vibrational Second Hyperpolarizabilities of Polyacetylene Chains
New Conjugated Organic Systems With Large Vibrational Polarizabilities
Localization Scheme for the Elongation Method in the Presence of an Electric Field
Fuzzy electro-optics: Approximations of linear and non-linear electro-optical properties
Theoretical Investigation on Two-photon Absorption of C60 and C70
Treatment of Vibrational Contribution to Resonant and Non-Resonant Optical Properties for Molecules with Large Anharmonicity
Polarizability in Small Cadmium Selenide Clusters (CdSe)„ n n=1, 2, 3 and 4
Charge Response Kernel Theory based on Ab Initio and Density Functional Calculations
Ab Initio Studies of Electronic First Hyperpolarizability of AB Systems Containing Phosphorus and Silicon Atoms
Fully Analytical TDHF Schemes for the Determination of Mixed Derivatives of the Energy : Application to the ZPVA Corrections of β(—ωσ; ω1, ω2)
About the Longitudinal Polarizability of Quasilinear Systems
The Infrared and Vibrational Circular Dichroism Spectra of (S)-Proline in Water: an ab initio study
Computational Challenges in Vibrational Contributions to (non)linear Optical Properties in the Gas and Liquid Phase
Dynamic Response Property Evaluation by Multi-resolution Multi-wavelet Basis Set
Responses of Molecular Vibrations to Electric Fields and Their Effects on Vibrational Spectra
On the (hyper)polarizability of N4 (Td)
Trends and perspectives in Computational Chemistry
Performance of the Elongation Method for Large Systems
Theoretical investigation of the KRb+ ionic molecule: potential energy, K and Rb polarisabilities and long-range behaviour
Detecting Reaction Pathways and Computing Reaction rates in Condensed Phase
SAC-CI study of a series of the lowest states of HCI+
Exciton Effects in Mobius Conjugated Polymer
Complex Orbital Calculation of Singlet-Triplet Molecular Oxygen Spacing and its Effect on the Theoretical Investigation of a Large Number of Atmospheric Reactions
Chemically Induced Magnetism in Nano-clusters
A Quantum Chemical Study of Doped Aragonite and Comparison with Calcite
Molecular structure and conformations of some thioperoxides RS-OR': experiment and theory
Gauche and Trans Conformers of 1,2-Dihaloethanes: A Study by ab Initio and Density Functional Theory Methods
Electron Correlation Effects in Small Iron Clusters
The Quest for Absolute Chirality
Efficient Computation of Hydrophobic Interactions Based on Fundamental Measure Treatment
Switching Nucleotide Base Pairs by Coherent Light
Multi-level Computer Simulations of Condensed Matter Based on Subsystem Formulation of Density Functional Theory
On the Structure of Liquid Water: An ab initio QM/MM MD Simulation Study
Preface to the Minisymposium on Mathematical and Computational Approaches to Structure, Dynamics and Biology
Using DNA Knots To Assay Packing of DNA in Phage Capsids
Relativistic Effects in the Chemistry of very Heavy and super heavy Molecules
Computational and Mathematical Approaches to Clusters, Fullerenes and Proteomes
Use of Proteomics Based Biodescriptors Versus Chemodescriptors in Predicting Halocarbon Toxicity: An Integrated Approach
Networks - The Universal Language of the Complex World
Molecular Quantum Similarity Measures in Minkowski Metric Vector Semispaces
Simulations of Highly Reactive Fluids
Molecular Dynamics Simulations of Spinodal-Assisted Polymer Crystallization
Quantum Chemistry Literature Data Base
The Mathematics of Zeolite-like Possible Carbon and Boron Nitride Allotropes
STATE-UNIVERSAL MULTIREFERENCE COUPLED-CLUSTER METHOD USING A GENERAL MODEL SPACE
Applying Computational Methods to Assess the Toxicity of Chemical and Biological Agents that Lack Empirical Data
An Algorithm for the Hydrogen Atoms in Chemical Graphs
Germanium Cluster Polyhedra: A Density Functional Theory Study
Prediction of Reaction Pathways and New Properties in Organosilicon Compounds Based on ab initio MO and Density Functional Theory Calculations
2nd Symposium on Industrial and Environmental Case Studies - Preface
Preliminary Engineering Study for Evaluating the Industrial Feasibility of the Chemical Recycling of PET through Glycolysis
Micro-climatic and Anthropogenic Impacts on the Hydroecological Regime of a Large Freshwater Body
Surface Roughness Modelling in High Speed Machining
Glucose Optimal Control System in Diabetes Treatment
Applying Response Modeling Methodology to Model Temperature-Dependency of Vapor Pressure
Industrial Case Study of Reaction Kinetics Applied for Continuous Dihydrate - Hemihydrate Method of P205 Production for Low Grade Phosphorites
Simultaneous assimilation of physical and biological observations into a coupled ecosystem model using Joint and Dual Kalman filtering
New Approach to Monitor the Tool Condition in a CNC Machining Center
Odor Fingerprinting/Monitoring within a Processing Industry Environment by Means of Distributed Biosensors - The Case of Oil Refineries
Introducing Chemical Engineering Processes into Optimal Design of Measuring Systems Equipped with Biosensors
Modeling Oil Spills in Areas of Complex Topography
Co-firing Different Types of Biomass as a Contribution to Households’ Energy Independence and Environment Protection at Local Level
Computer Aided Design of an Anaerobic Digester with Low Biogas Production for Decision Making Under Uncertainty
Optimal Design of Cyclone/Chimney System - Implementation within an Olive Pomace Oil Mill
Contribution to Pre-Selection and Re-Design of Cyanides Destruction Method at Industrial Level for Environmental Protection
Determination of Optimal Subsidy for Renewable Energy Sources Exploitation by Means of Interval Analysis
Simulating Nest Census Data for the Endangered Species of Marine Turtle Caretta-caretta
Modelling and Analysis of Nonlinear Physical Problems
On the Numerical Solution of the Sine-Gordon Equation in 2+1 Dimensions
On the Numerical Solution of the Kadomtsev-Petviadhvilli Equation
Numerical Analysis of Turbulent Fluid Flow in Rotor Stator Gap with Injection from Rotor Surface
Numerical Analysis of Taylor-Couette Flows in Wavy and Non-Wavy Regimes
Application of Nonlinear Regression Method in the Evaluation of Piezoelectric Materials
Computational Molecular Science: Hybrid Classical-Quantum and Force Field Methods
Proton Binding to Proteins: Insights from Continuum Models with a Linear Response Approximation
Multicenter Multipolar Representation of Electrostatic Potential for Flexible Molecules
Development and Validation of a Force-Field for Biologically Important Sterols in Biomembranes
Third-Order Optical Properties of Molecular Systems in Solution by Means of Response Theory
Local Field Effects on Nonlinear Optical Properties: Insights From Combined Quantum Mechanical and Molecular Mechanics Models
New frontiers for Continuum Solvation Models
Correlated Electronic Structure Nonlinear Response Methods for Structured Environments
Aromatic Association in Aqueous Solution: a Potential of Mean Force Study
Molecular Dynamics Simulations of Conformational Changes in 7-helix Trans-membrane Receptors
Computational study on the structure and replication of DNA
Interaction and Equalization Models to Calculate Molecular Dipole Moments and Polarizabilitie
Symposium on Computational Methods for Atomic and Molecular Clusters
Computational Spectroscopy of Supported Cluster nanocatalysts
Computer Simulation of the Fragmentation and Coulomb Explosion of Clusters by the Interaction with a Femtosecond Laser
First-Principles Molecular and Reaction Dynamics Simulations: Application to the Structure, Thermodynamics and Photochemistry of Ionic Aqueous Clusters
Insight into Energetic Cluster Impacts on Solid Surfaces Provided by Computer Simulation
Rotations in Doped Quantum Clusters
Structural and Electronic Properties of Nanostructured HAlO and AlO
Theoretical identification of the lowest energy Six Ly clusters using Genetic Algorithms
Magnetism in Pure and Doped Manganese clusters
Determination of Atomic Cluster Structure with Cluster Fusion Algorithm
Rehman, and Violina Tevekeliyska Structural and Electronic Properties of Metal Clusters
Symposium Computational Economics and Data Analysis
Multiple Objective Compromise Optimization Method to Analyze the Development Strategies of Nanotechnology in Taiwan
Using Fuzzy MCDM Approach on A/R Collection Instruments selection in Taiwan’s Hsinchu Science Park
Microscopic Analysis of Desired-Speed Car-Following Phenomena
Estimating O/D Matrix from Traffic Count with Network Sensitivity Information
User-Oriented Travel Time Prediction Using Grey System and Real-time Vehicle Detector Data
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