Lecture Series on Computer and Computational SciencesEditor-in-Chief and Founder: Theodore E. Simos

Volume 4A

Advances in Computational Methods inSciences and Engineering 2005Selected Papers from the International Conference ofComputational Methods in Sciences and Engineering2005 (ICCMSE 2005)

Recognised Conference by the European Society ofComputational Methods in Sciences and Engineering(ESCMSE)

Editors:

Theodore Simos and George Maroulis

Brill Academic PublishersP.O. Box 9000,2300 PA LeidenThe Netherlands

Lecture Series on Computerand Computational Sciences

Volume 4,2005, pp. viii-xliii

Table of Contents

P. Acebal, L. Carretero, S. Blaya, R.F. Madrigal, A. Murciano, A. Fimia 1-4

Simulation of Diffraction Efficiency in Oriented Bacteriorhodopsin Films

Jaemin Ahn, Chung-Ki Cho, Sungkwon Kang 5-8An Efficient Estimation Scheme for the Space Dependent Dispersion of a SoluteTransport Equation

Jaemin Ahn, Sungkwon Kang, YongHoonKwon 9-12A Fast Laplace Transform Finite Difference Scheme for the Black-ScholesEquation

B.Akay 13-16

Adaptive Model Based Control of Optimized Bioprocess Temperature

A. R. Alyyan, M. A. Lahham, M. S. Ami, A. U. O 'kool andS. A. Al-Jufout 17-20

Immittance Matrix Partition by Hypothetical CapacitorAna M. Amado, SdniaFiuza, J.C. Otero, M. PaulaM. Marques and Luis A.E. Batistade 21-24Carvalho

Theoretical Studies on Solid a,o-Diamine Salts

Sergio R. Aragon and David K. Hahn 25-32

Polarizability and Capacitance of Platonic solids and Kerr constant of Proteins

Ioannis Argyropaidas, Evan Mitsoulis, Georgios Georgiou 33-36

Flow Cessation of Viscoplastic Fluids in Poiseuillc Flows

F. Arickx, J. Broeckhove, K. Vanmechelen, P. Hellinckx, V. Vasilevsky 37-43

Quantum Nuclear Scattering calculations on the BEgrid

U. Arshad, Taj M. Khan, Dr. M. A. Choudhry 44-47

A New Approach of Dynamics Model

L. Balas and A. inan 48-51

Three Dimensional Modelling of Turbulence

P. Barragdn, L. F. Errea, L Fernandez, A. Macias, L. Mendez, I. Rabaddn and A. 52-55

Riera

Sign-consistent ab initio Molecular Wave Functions

N. A. Baykara andM. Demiralp 56-59

Table of Contents _

Fluctuation Expansion in the Quantum Optimal Control of One DimensionalPerturbed Harmonic Oscillator

1. Bayon, J.M. Grau, M.M. Ruiz, P.M. Sudrez 60-64

A Constrained and Nonsmooth Hydrothermal Problem

Monique BECKER, Alexandre DELYE de CLAUZADE de MAZIEUX, Vincent 65-65GA UTHIER, Michel MAROT

Cross-layer Simulations for Performance Evaluation of Self-organized WirelessNetworks

S.Benkner, L. Halada, M.Luckaandl. Melicherdk 66-69

Tuning a Portfolio Management Model on Historical Data using a Parallel Three-Stage Stochastic Programming Model

Mario N. Berberan-Santos 70-73

Inverse Laplace transforms of luminescence relaxation functions

D.S. Bezrukov, Yu. V. Novakovskaya, A. Back, G. Nyman 74-76

Calculation of Vibrational Levels of Three-Atomic Molecules in the GroundRotational State on Example of NO 2

Trygve Buanes, Bjorn Kvamme, Atle Svandal 77-80

Two Approaches for Modelling Hydrate Growth

X. Cat and F.Liu 81-84

An Implicit Finite Difference Scheme for Simulating the Space Fractional-orderRiesz Diffusion Processes

M. Chalaris, J. Samios 85-88

Statistical Mechanical Study of Dimethyl-Sulfoxide/Water Eutectic Mixture byMolecular Dynamics Simulation

K. B. Chang, I. J. Shim and G. T. Park 89-93

Adaptive Repetitive Control for an Eccentricity Compensation of Optical DiskDrivers

Kyungbae Chang, Iljoo Shim and Gwilae Park 94-98

Intelligent Building Network System Integration using TCP/IP

Kyungbae Chang, Iljoo Shim and Gwitae Park 99-104

DSCM (Dual Switching Control Module) Design to Heighten Reliability of System

Kyungbae Chang andGwitae Park 105-111

Performance Evaluation of the Smart Airbag ECU

T.E. Simos and G. Maroulis

P. K. Chattaraj, U. Sarkar, D. R. Roy, R. Parthasarathi, J. Padmanabhan, V. 112-116Subramanian

Global and Local Electrophilicities as Descriptors of Toxicity

Chung-Ki Cho, Sungkwon Kang, YongHoon Kwon 117-120

Estimation of Spatially Varying Diffusivity in an Infiltration Problem

Muhammad Ahmad Choudhry, Wazir Zada, Aamir Hanifand Tahir Mehmood 121-125

A Simplistic Technique to Optimize Reactive Power Management in the ElectricalInstallation for Ensuring Maximum Savings and Reducing Cost of ElectricityConsumed

A.P.L. Cipollini 126-130

An Elementary Speculative Strategy in the case of Informations about the FutureBehaviour of the Market

F. Costabile, A. Napoli 131-134

A Mathematica package for the solution of ordinary differential equations usingTaylor series method

Manuel Urbano Cuadrado, Irene Luque Ruiz, Gonzalo Cerruela Garcia, Miguel Angel 135-138Gomez-Nieto

A New Quantitative Structure-Property Relationship (QPRS) Model based onTopological Distances of Non-Isomorphic Subgraphs

J. Czernek 139-142

A MP2 Study of Low Energy Structures of the Fluorobenzene Dimer

A. Delavarkhalafl 143-145

Computation of Switching Surfaces using Grobner Basis

M. Demiralp 146-149

Determination of Quantum Expectation Values Via Fluctuation Expansion

G. Dezso, I. Bdlint, I. Gyemdnt 150-153

Structure analysis of second order reduced density matrix expanded in geminalbasis

J. J. del Coz Diaz, J.A. Gonzalez Perez and P.J. Garcia Nieto 154-158

Numerical analysis of pressure field on curved self-weighted metallic roofs due towind effect by the Finite Volume Method

IJ. J. del Coz Diaz, P. J. Garcia Nieto, J. A. Vildn Vildn, A. Martin Rodriguez and A. 159-162Lozano Martinez-Luengas

Non-linear buckling analysis of a self-weighted metallic roof by the finite elementmethod

Table of Contents _

KarlF. Doerner, RichardF. HartlandM.Lucka 163-166

Cooperative Ant Colonies Solve the Vehicle Routing Problem

Denis Donnelly 167-170

A Perspective on Computational Science and Its Status in Academia

C.A. Dorao, H.A. Jakobsen ... 171-174

Time-Space Least-Squares Spectral Element Method for Population BalanceEquations

/. Dorta, C. Leon 175-178

MPI and JavaRMI Skeletons for the Branch-and-Bound Technique

Stefan Emet 179-182

An Approach for Simultaneous Structure Determination and ParameterEstimation Using MINLP Techniques

N. Fallah 183-186

Using Shape Function in Cell Centred Finite Volume Formulation for TwoDimensional Stress Analysis

N. Fallah 187-190

A New Approach in Cell Centred Finite Volume Formulation for Plate BendingAnalysis

Sonia Fiuza, Ana M. Amado, Luis A.E. Batista de Carvalho andM. Paula M. Marques 191-194

Performance of Different DFT/ECP Combinations in the Study of PlatinumAnticancer Drugs

/M. Franchin andE. Smargiassi 195-197

The Sound of a Different Bell: Density Functional Theory as a Tool for the Studyof Classical Liquids

E. Francomano, C. Macaluso, A. Tortorici, E. Toscano 198-203

An Advanced Numerical Method for Recovering Image Velocity Vectors Field

S. B. Gashkov, I .B. Gashkov 204-206

Remark on Testing Irreducibility of Polynomials over Finite Fields

Aamir Hanif, M. A. Choudhry and Tahir Mehmood 207-210

A Generic Design of Ladder Algorithm for Automation of Backwash WaterTreatment Plant

Thomas M. Henderson 211-214

Embedding Wave Function Theory in Density Functional Theory

T.E. Simos and G. Maroulis

C.H. Huang, H.L. Li 215-218

Convexification Strategies for Solving the Nonlinear Sum of Ratios Problem

N. Ikeda 219-222

Information Theoretical Analysis of Diagrams Represented by Cutting Segments

A. Amat, J. Rigau, R. W. Waynant, I. K. Ilev andJ, J. Anders 223-226

Adenosine Triphosphate ATP, a Cellular Key Molecule, is Affected by Non-Resonant Optical Frequencies

E. Barkanov, W. Hufenbach andL. Kroll 227-230

Systems with Combined Damping: Finite Element Modelling and DynamicAnalysis

E. Barkanov, A. Chate, E. Skukis and T. Gosch 231-234

Optimal Design of Large Wheel Loaded Vehicle Decks

A. Garrido 235-238

Heuristic Functions, Primitive Recursion and Recursivity

Y. Onur Devres, Kenan Giirsoy 239-243

Prediction of thawing time of frozen foodstuffs with a one dimensional finitedifference model

A. Galani, P. Neofytou, A. Venetsanos, J. Bartzis, S. Neville 244-248

Prediction and Study of Passive Pollutant Dispersion in a Street-Canyon inLondon Using Computational Fluid Dynamics Techniques

M. K. Ginalski, A. J. Nowak, L. C. Wrobel / 249-253

Combined heat and fluid flow in a double wall infant incubator

Kenan Giirsoy, Y. Onur Devres 254-258

The effect of process parameters on thawing time of frozen foodstuffs with a onedimensional finite difference model

Saeed Jameh-Bozorghi, Davood Nori-Shargh, Romina Shakibazadeh and Farzad 259-261Deyhimi

DFT Study and NBO (Natural Bond Orbital) Analysis of the MutualInterconversion of Cumulene Compounds

Soon Suck Jarng, You Jung Kwon, JeHyoungLee 262-265

Digital Hearing Aid DSP Chip Parameter Fitting Optimization

JIANG Hong-Yan, LINYa-Ping, HUANG Sheng-Ye, LIU Xiao-Fan 266-269

Model and Algorithm Research for Seeking Efficient Monitor-Nodes MeasuringNetwork Traffic

Table of Contents _

Z. Kalogiratou, Th. Monovasilis, T. E. Simos 270-274

Numerical Solution of the two-dimensional time independent SchrodingerEquation by symplectic schemes based on Magnus Expansion

H.-Y. Kao 275-278

Modeling Knowledge in Traditional Chinese Medicine with Influence Diagramsand Possibility Distributions

Athanassios Katsis, Hector E. Nistazakis 279-282

Bayesian Sample Size Calculations with Imperfect Diagnostic Tests

A. Kaya, D. Oktem, A. Onal 283-287

Practical Aspect of Refactoring Patterns for a XP Project

H.Koshigoe, T. Shiraishi and M. Ehara 288-291

Vertical temperature in the atmoshere during surface inversions

Areti Kosma, Sonia E. Ulic, Carlos O. Delia Vedova and Heinz Oberhammer 292-294

Molecular Structures and Conformations of Some Thioperoxides RS-OR':Experiment and Theory

S. Kovaiid, A. Lesar, M. Hodoscek 295-298

C1ONO Loss Mechanism in The Presence of NO 2: A Quantum-Mechanical Study

D. Krstic, D. Nikezic andN. Stevanovii 299-302

Input File of Mathematical Phantom for MCNP-4B Code

Bj0rn Kvamme, Tatyana Kuznetsova, Daniel Uppstad 303-306

Modeling excess surface energy in dry and wetted calcite systems

Bjorn Kvamme, Tatyana Kuznetsova 307-310

Investigation into Stability and Interfacial Properties of CO, Hydrate - AqueousFluid System

S.Lanquetin, R. Rqffln, M.Neveu 311-314

Constrained free form deformation on subdivision surfaces

BeataLemli, Ldszld Kolldr, GizaNagy, Gellert Molndr, Sdndor Kunsdgi-Mdte 315-318

The Predictive Behavior of The Phase Transition Temperatures of ImidazoliumBased Ionic Liquids

O. Levi, B. A. Efros 319-322

A New Fast Algorithm for Exact Calculation of the Discrete 2-D and 3-D X-RayTransform

Li Zhong-wen, Jiang Ye-peng, Yu Shui 323-329

T.E. Simos and G. Maroulis

An Integration Technology of Checkpointing for DMR with Energy-Aware

W. Liao,, D. Lin, P. Wang, Y. Wu 330-333

Open Mathematical Engine Interface and Its Application

AC. S. Lino andC. Jaime 334-336

Theoretical and experimental methods applied to development of new medicines.The arise of new era of drug delivery systems based upon cyclodextrins molecularstructure

George P. Lithoxoos andJannis Samios 337-339

Monte Carlo Simulation of Hydrogen Adsorption in Single Walled SiliconNanotubes

J. A .Lopez, M. Barreda, J. Artes 340-343

Algorithms for the Construction of the Semi-analytical Planetary Theories

JeanM.-S. Lubuma andKailash C. Patidar 344-347

Finite Element Methods for Self-adjoint Singular Perturbation Problems

Luo Xiangyang, LuoJunyong, Liu Fenlin 348-352

Fast Searching and Blind Detecting LSB Steganographic Images on the Internet

Ying Luo, Chaolin Wu, YongXue, GuoyinCai, YingcuiHu andZhengfang Wang 353-360

A Remote Sensing Application Workflow and its Implementation in RemoteSensing Service Grid Node

L. Ma, H. Miyajima, N. Shigei 361-364

Learning Characteristics of Multi-Layered Higher Opder Neural Networks

LMadej, P.D.Hodgson, M. Pietrzyk 365-368

The Remeshing Problem in the Multi Scale Strain Localization CAFE Approach

Tahir Mahmood, M. A. Choudhry, Salman Amin, Aamir Hanif 369-372

Methodology to Modify Existing Electromechanical Disc-type Energy Meters toAMR

Joanna Makowska, Katarzyna Baginska, Franciszek Kasprzykowski, Jorge A. Vila, 373-376Anna Jagielska, AdamLiwo, Lech Chmurzynski and Harold A. Scheraga

Interplay of Charge Distribution and Conformation in Polypeptides. Comparisonof Theory and Experiment

Mariusz Makowski, Joanna Makowska, Lech Chmurzynski 377-380

Theoretical Calculations of Homoconjugation Equilibrium Constants in SystemsModeling Acid-Base Interactions the in Side-Chain of Biomolecules Using thePotential of Mean Force

Table of Contents _

Ch. Mamaloukas, S. I. Spartalis andZ. Manussaridis 381-383Decomposition method in comparison with Numerical Solutions of BurgersEquation

A.Margaris, E.Kotsialos and M. Roumeliotis 384-387

Speech Frame Extraction Using Neural Networks and Message PassingTechniques

/. Martin, E. Mayor, A. M. Velasco •• 388-389

Photoionisation of Nitric Oxide in the Upper Atmosphere. A MQDO Study

J. M. Matias, J. Taboada, C. Ordonez 390-393

Partially Linear SVMs used to Predict Mine Slope Movements

M. Matsumiya andM. Shimoike 394-397

Estimation of Chemical Potential in Molten Rare Earth and Alkali Chlorides byMolecular Dynamics Simulation

E. D. Mantzourani, T. V. Tselios, S. Golid-Grdadolnik, J. M. Matsoukas, A. Brancale, 398-401J. A. Platts, and T. M. Mavromoustakos

Exploration of conformational space of linear EAE antagonist [Arg " , Ala96 ]MBPi7_89 and proposal of a putative bioactive conformation in DMSO-d6

T. Mavromoustakos, P. Zoumpoulakis, M. Zervou, N. Benetis 402-405

Theoretical Calculations constitute a Valuable Tool to Understand the MolecularBasis of Hypertension

E. Meral and M. Demiralp 406-409

Phase Space Consideration in Quantum Dynamical Fluctuation Expansion

A. Mohajeri 410-413

The Gas-Phase Proton Affinity: Basis Set And Correlation Effects

P. Mohn, S. Khmelevskyi andJ. Redinger 414-416

Surface Magnetism in YCo 2

Th. Monovasilis, Z. Kalogiratou, T. E. Simos 417-420

Application of Symplectic Partitioned Runge-Kutta Methods to HamiltonianProblems

Alejandro Montoya and Brian S. Haynes 421 -424

Binding States and Structural Analysis of Hydroxyl on Ag(l l l )

Jose F.M. Morgado and Abel J.P. Gomes 425-428

A Generalized False Position Numerical Method for Finding Zeros and Extrema ofa Real Function

T.E. Simos and G. Maroulis

Panjit Musik and Krisanatkj Jaroensutasinee 429-43 2

Large-Scale Water Flow Simulation in Mathematica Computing Environment witha PC Cluster

DavoodNori-Shargh, Fahimeh Roohi, FarzadDeyhimi andReza Naeem-Abyaneh 433-435

Natural Bond Orbital (NBO) Analysis Of The Metallotropic Shifts inCyclopentadienyl(trimethyl)silane, -germane and -stannane

Z. Slanina andS. Nagase 436-437

Kinetic Control of the Production of Fullerene Derivatives: IllustrativeComputations on Thermodynamics and Kinetics of C60O and C60O2

D. Oktem, A. Kaya, S. Qakir 438-443

Virtual Plant Evolution with Genetic Algorithms

S. Ch. Palligkinis, G. Papageorgiou and! Th. Famelis 448-448

Runge - Kutta Methods for Fuzzy Differential Equations

Mi-Young Park, Young-Cheol Kim, Moon-Hye Kang, and Yong-Kee Jun 449-454

Improving On-the-fly Race Detection for Message-Passing Programs

G. Pelekanos, V. Sevroglou 455-458

Estimating the Regularization Parameter for the Linear Sampling Method inAcoustics

Manuel Perez, L. Carretero, P. Acebal 459-462

Fixed Point Iterative Method to solve ID wave equation. Application to IDphotonic crystals

Raquel R. Pinho, Joao Manuel R. S. Tavares and Miguel f. Correia 463-466

A Movement Tracking Management Model with Kalman Filtering, GlobalOptimization Techniques and Mahalanobis Distance

G. Plitsis 467-470

Application of Nonlinear Dynamics in WLANs

G. Plitsis 471-474

Chaos Engineering against Conflicts between WiFi and Bluetooth CoexistingDevices

Katerina Pokozy-Korenblat, Federica Ciocchetta, and Corrado Priami 475-478

Formalization of a Biological Domain with Beta Binders

R. Prosmiti, A. Valdis, P. Villarreal, G. Delgado-Barrio 479-482

Potential Energy Surfaces For Triatomic And Tetratomic van der WaalsComplexes

Table of Contents

H.W.Pyun 483-486

An Efficient Facial Animation Method for Mobile Agent Display

J. Reimann andG. Vachtsevanos 487-491

Computational Methods in Pursuit-Evasion Problems

A. Roman 492-495

Synchronizing Finite Automata with Short Reset Words

M. Ropotar, Z. Kravanja 496-499

Profit optimization of Batch Reactor

I.G. Ryabinkin, N.F. Stepanov, G. Nyman 500-503

Reduced Dimensionality Approaches in Quantum Dynamics. OzonePhotodissociation including Nonadiabatic Effects

Ryo Saegusa and Shuji Hashimoto 504-508

Theory and Applications of a Nonlinear Principal Component Analysis

S.Sakata, F. Ashida, M. Zako 509-512

Comparative Study on Gradient and Hessian Estimation by Kriging and Neuralnetwork approximation for Optimization

Teruji Sekozawa, Shinsuke Takahashi 513-517

Energy Management System Based on Nonlinear Optimization for Direct FuelInjection Engine and Continuous Variable Transmission

Mayumi Shimizu and Yasuaki Nakamura 518-522

Smooth Surface and Detailed Voxel Construction' with Volumetric ImplicitFunction for Neurosurgical Simulation

DongMyungShim, HeeUn Park, YooJae Won, ByungJin Cho 523-526

Hierarchical-Key Renewal Scheme For Multi-level Multicast Access Control

Ranber Singh 527-530

Boson Peak in Amorphous Silicon

K. Skowronska, Z. Skowronski, M. Biziuk 531-536

The Fuzzy Neural Network: Application For Trends in River Pollution Prediction

Z Skowronski, K. Skowronska, M. Biziuk, J. Namiesnik 537-541

Key Concepts for Implementation a Web-Based Project Management inWorldwide Science Project

A. Svandal, B. Kvamme, L. Granasy and T. Pusztai 542-545

Modeling the dissociation of carbon dioxide and methane hydrate using the Phase

T.E. Simos and G. Maroulis

Field Theory

KorniliaSzabo, Ldszlo Kolldr, Giza Nagy, Sandor Kunsdgi-Mdte 546-549

Effect of the Entropy Compensation on the Stability of Host-Guest ComplexesApplied in Selective Chemical Sensors

Tarmo Tamm, Juha Linnanto, Aleksandr Ellervee, Ami Freiberg 550-553

Modeling of Pressure Effects on Absorption Spectra of Solvated Chlorophyll andBacteriochlorophyll Molecules

Y. -H. Tang andM. -H. Tsai 554-557

Electronic Structures of Self-Assembled Monolayer of Molecules of SymmetricDisulfides of Benzoic Acid

Jiakui Tang, YongXue, YanningGuan, Yincui Hu, Aijun Zhang, GuoyinCai 558-563

Grid-based Dichotomy Search Algorithm with Radiative Transfer Computationfor Atmospheric pollution monitoring

M.E. Theocharis , CD. Tzimopoulos , M. A. Sakellariou - Makrantonaki , S. I. 564-569Yannopoulos, and I. K. Meletiou

Optimal Rural Water Distribution Design Using Labye's Optimization Methodand Linear Programming Optimization Method

Francisco Torrens 570-571

Resonance in an Interacting Induced-Dipole Polarization Model

G. Tsigaridas, I. Polyzos, V. Giannetas and P. Persephonis 572-575

Effects of Two-Photon Absorption on the Propagation of Optical Solitons

Ch. Tsitouras 576-581

Explicit Eighth Order Hybrid Numerov Type Methods With Nine Stages

Antonio Jr Vallejo Guevara, Rubin Morales-Menendez, Juan A. Nolazco Flores, 582-585

L. Enrique Sucar Succor, Ciro A. Rodriguez

New Approach to Monitor the Tool Condition in a CNC Machining Center

H. Voss 586-589

Electron Energy Level Calculation for a Three Dimensional Quantum Dot

Quanyu WANG, Zhe WANG, JiapingHAO 590-594

A Generic Numerical Inverse Kinematic Algorithm for the Articulated Robot

Thomas WiistandJurg Hulliger 595-598

Vector Property Generation by a Stochastic Growth Process

XiaohuaXu, Ling Chen, Ping He 599-601

Variable Population Size Made Genetic Algorithm Optimal

ITable of Contents .

/ Ytldiz, A. inan, L. Solas 602-605

Numerical Modelling Of Wave Induced Circulation

J. Zamastil, J. Cizek, L. Skdla and M. Simdnek 606-611

Calculation of the Atomic Integrals by means of so(2,l) Algebra

Qin Zheng, Wang Lei, ZouJian-jun 612-615

Vector based Fault-Tolerant Routing in Hypercube Multicomputers

S. Zimeras 616-618Automatic Reconstruction in Single Photon Emission Computed TomographyUsing Inhomogeneous Markov Random Fields Models

S. Zimmermann 619-622

Convergence of a Colocated Finite Volume Scheme for the Incompressible Navier-Stokes Equations

Symposiums of ICCMSE 2005George Maroulis 623-624

Electric (hyper)polarizability: From atoms and molecules to the nonlinear optics ofmaterials.A celebration of David Bishop's contribution

AjitJ. Thakkar 625-629

David M. Bishop, the quintessential gentleman-scientist

M.Yu. Balakina / 630-632

Anisotropic Continuum Model for the description of the Effect of DeformablePolarizable Polymer Matrix on the Nonlinear Optical Response of IncorporatedChromophores

Benoit Champagne, Milena Spassova And Bernard Kirtman 633-636

Ab initio Investigation of Doping-effects on the Electronic and Vibrational SecondHyperpolarizabilities of Polyacetylene Chains

M. Del Zoppo, A. Lucotti, G. Zerbi 637-638

New Conjugated Organic Systems With Large Vibrational Polarizabilities

Feng Long Gu, Bernard Kirtman, and Yuriko Aoki 639-642

Localization Scheme for the Elongation Method in the Presence of an ElectricField

Uwe Hohm 643-646

Fuzzy electro-optics: Approximations of linear and non-linear electro-optical

T.E. Simos and G. Maroulis

properties

Ji-Kang Feng, Xin Zhou 647-650

Theoretical Investigation on Two-photon Absorption of C m and C 70

Josep M. Luis, Miquel Torrent-Sucarrat, Nicolas S. Bonness, David M. Bishop And 651-654Bernard Kirtman

Treatment of Vibrational Contribution to Resonant and Non-Resonant OpticalProperties for Molecules with Large Anharmonicity

P. Karamanis, C. Pouchan, G. Maroulis 655-658

Polarizability in Small Cadmium Selenide Clusters (CdSe) „ n n=l, 2,3 and 4

P. Karamanis, G. Maroulis 659-662

(hyper)polarizability Evolution in the Series H-C^C-C=C-CX3, X = H, F, Cl, Br

and I

Akihiro Morita and Tateki Ishida 663-666

Charge Response Kernel Theory based on Ab Initio and Density FunctionalCalculations

D. Y. Zhang, C. Pouchan, D. Jacquemin, E. A. Perpete 667-673

Ab Initio Studies of Electronic First Hyperpolarizability of AB Systems ContainingPhosphorus and Silicon Atoms

O. Quinet 674-677

Fully Analytical TDHF Schemes for the Determination of Mixed Derivatives of the

Energy : Application to the ZPVA Corrections of / ? ( - COa; 0 , , W2 )

R. Resta, K.N. Kudin andR. Car ' 678-678

About the Longitudinal Polarizability of Quasih'near Systems

Chiara Cappelli, Susanna Monti, Antonio Rizzo 679-681

The Infrared and Vibrational Circular Dichroism Spectra of (S)-Proline in Water:an ab initio study

Kenneth Ruud 682-685

Computational Challenges in Vibrational Contributions to (non)linear OpticalProperties in the Gas and Liquid Phase

H. Sekino, Y. Maeda andS. Hamada 686-688

Dynamic Response Property Evaluation by Multi-resolution Multi-wavelet BasisSet

Hajime Torii 689-692

Responses of Molecular Vibrations to Electric Fields and Their Effects onVibrational Spectra

Table of Contents _

Demetrios Xenides 693-696On the (hyper)polarizability of N 4 (Td)

George Maroulis 697-698

Trends and perspectives in Computational Chemistry

Y. Aoki, M. Makowski andF. L Gu 699-702

Performance of the Elongation Method for Large Systems

C. Ghanmi, H. Berriche andH. Ben Ouada 703-708

Theoretical investigation of the KRb + ionic molecule: potential energy, K and Rbpolarisabilities and long-range behaviour

S. Consta 709-712

Detecting Reaction Pathways and Computing Reaction rates in Condensed Phase

V. S. Gurin, Vitaly E. Matulis, M. V. Korolkov, S. K. Rakhmanov 713-716

SAC-CI study of a series of the lowest states of HC1 +

K. Harigaya 717-720

Exciton Effects in Mobius Conjugated Polymers

Agnie M. Kosmas and Evangelos Drougas 721 -723

Complex Orbital Calculation of Singlet-Triplet Molecular Oxygen Spacing and itsEffect on the Theoretical Investigation of a Large Number of AtmosphericReactions

R. J. Magyary, V. Mujica, C. Gonzalez and M. Marquez 724-726

Chemically Induced Magnetism in Nano-clusters

M. Menadakis, G. Maroulis, P. G. Koutsoukos 727-730

A Quantum Chemical Study of Doped Aragonite and Comparison with Calcite

AretiKosma, Sonia E. Ulic, Carlos O. Delia Vedova and Heinz Oberhammer 731-731

Molecular structure and conformations of some thioperoxides RS-OR': experimentand theory

P. Ramasami 732-734

Gauche and Trans Conformers of 1,2-Dihaloethanes: A Study by ab initio andDensity Functional Theory Methods

G. Rollmann and P. Entel 735-738

Electron Correlation Effects in Small Iron Clusters

Peter Schwerdtfeger 739-739

xxii T.E. Simos and G. Maroulis

The Quest for Absolute Chirality

V.F. Sokolov, G.N. Chuev 740-743Efficient Computation of Hydrophobic Interactions Based on FundamentalMeasure Treatment

Ioannis Thanopulos and Moshe Shapiro 744-747

Switching Nucleotide Base Pairs by Coherent Light

T. A. Wesolowski 748-750

Multi-level Computer Simulations of Condensed Matter Based on SubsystemFormulation of Density Functional Theory

D. Xenides, B. R. RandolfandB. M. Rode 751-754

On the Structure of Liquid Water: An ab initio QM/MM MD Simulation Study

K. Balasubramanian 755-756

Preface to the Minisymposium on Mathematical and Computational Approachesto Structure, Dynamics and Biology

J. Arsuaga, M. Vazquez, J. Roca, D. W. Sumners 757-758

Using DNA Knots To Assay Packing of DNA in Phage Capsids

K. Balasubramanian 759-764

Relativistic Effects in the Chemistry of very Heavy and super heavy Molecules

K. Balasubramanian 765-767

Computational and Mathematical Approaches to Clusters, Fullerenes andProteomes

S. C. Basak / 768-771

Use of Proteomics Based Biodescriptors Versus Chemodescriptors in PredictingHalocarbon Toxicity: An Integrated Approach

D. G. Bonchev 112-11%

Networks - The Universal Language of the Complex World

Ramon Carbo-Dorca 776-780

Molecular Quantum Similarity Measures in Minkowski Metric Vector Semispaces

Laurence E. Fried, M. Riad Manaa and Evan J. Reed 781 -784

Simulations of Highly Reactive Fluids

Richard H. Gee, Naiad M. Lacevic, and Larry E. Fried 785-789

Molecular Dynamics Simulations of Spinodal-Assisted Polymer Crystallization

HaruoHosoya 790-791

Table of Contents

Quantum Chemistry Literature Data Base

R. Bruce King 792-795The Mathematics of Zeolite-like Possible Carbon and Boron Nitride Allotropes

Xiangzhu Li and Josef Paldus 796-799

STATE-UNIVERSAL MULTIREFERENCE COUPLED-CLUSTER METHODUSING A GENERAL MODEL SPACE

Chandrika J. Moudgal 800-801

Applying Computational Methods to Assess the Toxicity of Chemical andBiological Agents that Lack Empirical Data

Lionello Pogliani 802-803

An Algorithm for the Hydrogen Atoms in Chemical Graphs

loan Silaghi-Dumitrescu, Attila Kun, Alex Lupan, andR. Bruce King 804-806

Germanium Cluster Polyhedra: A Density Functional Theory Study

Masae Takahashi 807-810

Prediction of Reaction Pathways and New Properties in Organosilicon CompoundsBased on ab initio MO and Density Functional Theory Calculations

2nd Symposium on Industrial and Environmental Case Studies - Preface 811-814

Nicolas Abatzoglou and Maher Boulos 815-821

Preliminary Engineering Study for Evaluating the Industrial Feasibility of theChemical Recycling of PET through Glycolysis

E. Dimitriou and! Zacharias 822-826/

Micro-climatic and Anthropogenic Impacts on the Hydroecological Regime of aLarge Freshwater Body

Ruben Morales-Menendez, Sheyla Aguilar, Antonio Jr Vallejo, Miguel Ramirez 827-830Cadena, Francisco J Cantu Ortiz

Surface Roughness Modelling in High Speed Machining

lrma Yolanda Sanchez Chavez, Ruben Morales-Menendez, Sergio Omar Martinez 831-834Chapa

Glucose Optimal Control System in Diabetes Treatment

D. Benson-Karhi, H. Shore, M. Shacham 835-838

Applying Response Modeling Methodology to Model Temperature-Dependency ofVapor Pressure

/. V. Soboleva, EM. Koltsova, A. V. Jensa 839-842

Industrial Case Study of Reaction Kinetics Applied for Continuous Dihydrate -Hemihydrate Method of P2O5 Production for Low Grade Phosphorites

T.E. Simos and G. Maroulis

G. Triantafyllou, G. Korres, I. Hoteit, A. Pollani andG. Petihakis 843-847

Simultaneous assimilation of physical and biological observations into a coupledecosystem model using Joint and Dual Kalman filtering

Antonio Jr. Vallejo Guevara, Ruben Morales-men&ndez, Juan A. Nolazco Flares, L. 848-851Enrique Sucar Succor, Ciro A. Rodriguez

New Approach to Monitor the Tool Condition in a CNC Machining Center

F. A. Batzias, C.G. Siontorou 852-858

Odor Fingerprinting/Monitoring within a Processing Industry Environment byMeans of Distributed Biosensors - The Case of Oil Refineries

F. A. Batzias, C.G. Siontorou 859-865

Introducing Chemical Engineering Processes into Optimal Design of MeasuringSystems Equipped with Biosensors

A. I. Pollani 866-871

Modeling Oil Spills in Areas of Complex Topography

P. Stathatos, D.K. Sidiras andF.A. Batzias 872-877

Co-firing Different Types of Biomass as a Contribution to Households' EnergyIndependence and Environment Protection at Local Level

F. A. Batzias 878-886

Computer Aided Design of an Anaerobic Digester with Low Biogas Production forDecision Making Under Uncertainty

F. A. Batzias and D.K. Sidiras 887-893

Optimal Design of Cyclone/Chimney System - Implementation within an OlivePomace Oil Mill

F.A. Batzias 894-901

Contribution to Pre-Selection and Re-Design of Cyanides Destruction Method atIndustrial Level for Environmental Protection

D.F. Batzias 902-909

Determination of Optimal Subsidy for Renewable Energy Sources Exploitation byMeans of Interval Analysis

Y.G. Matsinos, A.D. Mazaris 910-914

Simulating Nest Census Data for the Endangered Species of Marine TurtleCaretta-caretta

A. Bratsos 915-915

Modelling and Analysis of Nonlinear Physical Problems

Table of Contents _

A. G. Bratsos 916-919

On the Numerical Solution of the Sine-Gordon Equation in 2+1 Dimensions

A. G. Bratsos and! Th. Famelis 920-923

On the Numerical Solution of the Kadomtsev-Petviadhvilli Equation

J. A. Esfahani, Y. Daghighi, A. Nabovati 924-927

Numerical Analysis of Turbulent Fluid Flow in Rotor Stator Gap with Injectionfrom Rotor Surface

J. A. Esfahani, A. Mokhtari, Y. Daghighi 928-932

Numerical Analysis of Taylor-Couette Flows in Wavy and Non-Wavy Regimes

Z.X. Yu, Y.RShi, H.YHsu, L.XKong 933-936

Application of Nonlinear Regression Method in the Evaluation of PiezoelectricMaterials

Per-OlofAstrand 937-941

Computational Molecular Science: Hybrid Classical-Quantum and Force FieldMethods

G. Archontis and T.Simonson 942-944

Proton Binding to Proteins: Insights from Continuum Models with a LinearResponse Approximation

M. L. Chodkiewicz 945-948

Multicenter Multipolar Representation of Electrostatic Potential for FlexibleMolecules

Z. Cournia, J.C. Smith and G.M. Ullmann ' 949-953

Development and Validation of a Force-Field for Biologically Important Sterols inBiomembranes

Luca Frediani 954-957

Third-Order Optical Properties of Molecular Systems in Solution by Means ofResponse Theory

L. Jensen 958-960

Local Field Effects on Nonlinear Optical Properties: Insights From. CombinedQuantum Mechanical and Molecular Mechanics Models

B. Menmcci 961-965

New frontiers for Continuum Solvation Models

Kurt V. Mikkelsen 966-971

Correlated Electronic Structure Nonlinear Response Methods for StructuredEnvironments

T.E. Simos and G. Maroulis

S. Polydoridis and G. Archontis 972-975

Aromatic Association in Aqueous Solution: a Potential of Mean Force Study

C.F. Sanz-Navarro, C. Dezi, J. Brea, M. Pastor andF. Sanz 976-979

Molecular Dynamics Simulations of Conformational Changes in 7-helix Trans-membrane Receptors

M. Swart and F. M. Bickelhaupt

Computational study on the structure and replication of DNA

Gaetan Week and Per-OlofAstrand

Interaction and Equalization Models to Calculate Molecular Dipole Moments andPolarizabilities

980-982

983-986

Rene Fournier and Michael Springborg 987-989

Symposium on Computational Methods for Atomic and Molecular Clusters

Hannu Hdkkinen and Michael Walter 990-993

Computational Spectroscopy of Supported Cluster nanocatalysts

J. A. Alonso andM. Isla 994-997

Computer Simulation of the Fragmentation and Coulomb Explosion of Clusters bythe Interaction with a Femtosecond Laser

GillesH Peslherbe, Qadir K. Timerghazin andDenise M. Koch 998-1001

First-Principles Molecular and Reaction Dynamics Simulations: Application to theStructure, Thermodynamics and Photochemistry of Ionic Aqueous Clusters

Roger P. Webb 1002-1005

Insight into Energetic Cluster Impacts on Solid Surfaces Provided by ComputerSimulation

Stephanie Wong, Nicholas Blinov, and Pierre-Nicholas Roy 1006-1009

Rotations in Doped Quantum Clusters

Yi Dong, Michael Springborg, Markus Burkhart, and Michael Veith 1010-1013

Structural and Electronic Properties of Nanostructured HA1O and A1O

John D. Head and Yingbin Ge 1014-1017

Theoretical identification of the lowest energy Si x Ly clusters using GeneticAlgorithms

MukulKabir, AbhijitMookerjee andD. G. Kanhere 1018-1021

Magnetism in Pure and Doped Manganese clusters

Table of Contents _

O. I. Obolensky, I. A. Solov'yov, A. V. Solov'yov, W. Greiner

Determination of Atomic Cluster Structure with Cluster Fusion Algorithm

1022-1025

Michael Springborg, Valeri G. Grigoryan Yi Dong, Denitsa Alamanova, Habib ur 1026-1031Rehman, and Violina Tevekeliyska

Structural and Electronic Properties of Metal Clusters

Chih-Young Hung 1032-1033

SymposiumComputational Economics and Data Analysis

Wen-Han Tang, Jia-Ren Yang, Hua-Kai Chiou 1034-1038

Multiple Objective Compromise Optimization Method to Analyze theDevelopment Strategies of Nanotechnology in Taiwan

Chih-Young Hung, Yi-Hui Chiang 1039-1043

Using Fuzzy MCDM Approach on A/R Collection Instruments selection inTaiwan's Hsinchu Science Park

Hsun-Jung Cho, Yuh-Ting Wu 1044-1047

Microscopic Analysis of Desired-Speed Car-Following Phenomena

Terry Friesz, Hsun-Jung Cho, Pei-Ting Yeh 1048-1052

Estimating O/D Matrix from Traffic Count with Network Sensitivity Information

Yaw-Jen Jou, Chien-LunLan 1053-1056

User-Oriented Travel Time Prediction Using Grey System and Real-time VehicleDetector Data /

T. E. Simos 1057-1057

Preface of the Symposium : Stochastic Computational Techniques in Engineeringand Sciences

M. M. Kaminski 1058-1061

Generalized Stochastic Perturbation Technique in Engineering Computations

I. Figiel and M. Kaminski 1062-1064

Deterministic and Probabilistic Sensitivity Analysis of Fatigue Fracture ModelParameters for a Curved Two Layer Composite

M. Gall and R. Kutner 1065-1068

Simulation of the Carnot Engine in the Frame of Statistical Mechanics

Li Zhong-wen, Yu Shui 1069-1072