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Lecture Series on Computer and Computational Sciences Editor-in-Chief and Founder: Theodore E. Simos Volume 4B Advances in Computational Methods in Sciences and Engineering 2005 Selected Papers from the International Conference of Computational Methods in Sciences and Engineering 2005 (ICCMSE 2005) Recognised Conference by the European Society of Computational Methods in Sciences and Engineering (ESCMSE) Editors: Theodore Simos and George Maroulis

Advances in Computational Methods in Sciences and ... · Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials P. Geerlings, P

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Page 1: Advances in Computational Methods in Sciences and ... · Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials P. Geerlings, P

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

Volume 4B

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

Page 2: Advances in Computational Methods in Sciences and ... · Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials P. Geerlings, P

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

Yow-JenJou, 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

L Figiel and M. Kaminski 1062-1064

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

M. Gall and RKutner 1065-1068

Simulation of the Carnot Engine in the Frame of Statistical Mechanics

Li Zhong-wen, Yu Shui 1069-1072

Page 3: Advances in Computational Methods in Sciences and ... · Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials P. Geerlings, P

T.E. Simos and G. Maroulis

Research on Fault Tolerance Schemes Based on Energy-Aware

YimingLi 1073-10732005 International Symposium of Computational Electronics: Physical Modeling,Mathematical Theory, and Numerical Algorithm

L. Cherfl 1074-1077

Lyapunov Type Algorithm for Coupled Riccati Equations in MCV Problem

Hsun-Jung Cho, Tsu-Tian Lee andHengHuang 1078-1081

A Circuit Simulation Technique for Network Assignment Problem

D. Ntalaperas, K. Theodoropoulos, N. Konofaos, A. N. Tsakalidis 1082-1083

A Four Base Computational method for the Implementation of a QuantumComputer using Silicon Devices: Circuit and Simulation

David Bernstein, Chien-Lun Lan 1084-1087

Parallel Implementation of Dynamic Origin-Destination Calculation on a PC-based Linux Cluster

YimingLi andHung-Mu Chou 1088-1091

Hybrid Evolutionary Approach to Optimal Design of CMOS LNA IntegratedCircuits

Yow-JenJou, Ming-Te Tseng 1092-1095

Statistical Queuing-Length Approach to System-on-Chip Signal Control

L. Cherfi 1096-1099

A Mixed Riccati-Lyapunov Algorithm for Coupled Algebraic Riccati Equations inMCV Problems '

L Cherfi 1100-1103

Numerical Algorithms for Solving Coupled Algebraic Riccati Equations

Shao-Ming Yu, Hung-Mu Chou and Shih-Ching Lo 1104-1107

Parallel Simulation of Deep Sub-Micron Double-Gate Metal-Oxide-SemiconductorField Effect Transistors

M Riad Manaa 1108-1108

Preface to Symposium:Matter at Extreme Conditions: Theory and Application

Adri van Duin, Sergey Zybin, Kim Chenoweth, Si-Ping Han, William A. GoddardUI 1109-1113

Reactive Force Fields based on Quantum Mechanics for Applications to Materialsat Extreme Conditions

Evan J. Reed, Marin Soljadic, J. D. Joannopoulos 1114-1117

Page 4: Advances in Computational Methods in Sciences and ... · Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials P. Geerlings, P

Table of Contents _ xxrx

Reversed and Anomalous Doppler Effects in Shocked Periodic Media

5. Hu, D. Vrinceanu, L. Collins, B. Schneider 1118-1121

Computational Techniques for Probing Matter at Extreme Conditions

S. A. Bonev, E. Schwegler, T. Ogitsu and G. Galli 1122-1125

Ab initio Studies of Phase Transitions and Metallization of Compressed Hydrogen

N. Goldman andL. E. Fried 1126-1129

Water Under the Extreme Conditions of Planetary Interiors: Symmetric HydrogenBonding in the Superionic Phase

C. T. White andD. R. Swanson, M. L. Elert 1130-1133

Extreme Chemistry at the Nanoscale in Detonation Simulations

M. L. Elert, S. V. Zybin, C. T. White 1134-1137

Reactive Molecular Dynamics Simulations of Shock-Induced Chemistry inHydrocarbons

Timothy C. Germannl, Brad Lee Holian, Kai Kadau, and Peter S. Lomdahl 1138-1141

Multibillion-Atom Molecular Dynamics Simulations of Shockwave Phenomena onBlueGene/L

Md. Ranaul Islam and UlfSaalmann 1142-1145

Microscopic Dynamics of Atomic Clusters in Strong Laser Pulses

Benoit Champagne and Masayoshi Nakano 1146-1147

Open-shell organic molecules Electric, optical, and magnetic properties

Edith Botek, Milena Spassova, and Benoit Champagne ' 1148-1151

Hyper-Rayleigh Scattering of Neutral and Charged Helicenes

PaulM.Lahti 1152-1154

Theory and Spectroscopy of Organic High-spin Molecules

K. Nakata, S. Yamanaka, K. Kusakabe, T Takada, H, Nakamura, R. Takeda, K. 1155-1557Yamaguchi

CASSCF-DFT based on an Interacting Reference System

S. Yamada, M. Nakano, R. Kishi, S. Ohta, S. Furukawa, H. Takahashi and K. 1158-1161Yamaguchi

Quantum Chemical Calculations Of Third-Order Nonlinear Optical PropertiesFor Organic Open-Shell Systems: Nitronyl Nitroxide Radicals And Several n-Conjugated Systems Having Unique Structures

D. Yatnaki, K. Yasuda, H. Nagao and K. Yamaguchi 1162-1164

Pairing Mechanism Induced by Exchange Interaction

Page 5: Advances in Computational Methods in Sciences and ... · Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials P. Geerlings, P

T.E. Simos and G. Maroulis

S. Yamanaka, K. Nakata, T. Takada, M. Nakano and K. Yamaguchi 1165-1166

Iterative CASCI-DFT for excited states

Hideaki Takahashi, Hajime Ohno, Ryohei Kishi, Suguru Ohta, Shin-ichi Furukawa, 1167-1171Masayoshi Nakano

Free Energy Calculation for the Reaction that Proceeds via Singlet BiradicalTransition State: Dehydration Reaction of Alcohol m Hot Water

Reactivity descriptors: Conceptual and Computational Developments 1172-1174

PaulW.Ayers 1175-1177

Some Problems Related to Electronegativity Equalization

P.Bultinck 1178-1182

The Electronegativity Equalization Method and its application in ComputationalMedicinal Chemistry

K. R. S. Chandrakumar, Sourav Pal 1183-1183

The Influence of Electric Field on the Global and Local ReactivityDescriptors: Reactivity and Stability of the weakly Bonded Complexes

Abhijit Chatterjee 1184-1185

Application of the Reactivity Index to Propose Intra and Intermolecular Reactivityin Catalytic Materials

P. Geerlings, P. W. Ayers, F. De Proft 1186-1186

Chemical Reactivity and the Shape Function

T.Mineva 1187-1187

Density functional reactivity indices in orbital and atomic resolutions related to theselectivity and site-reactivity

Ram Kinkar Roy 1188-1188

Acetalization and Thioacetalization of Benzaldehyde and SubstitutedBenzaldehydes: A Case Study Based on Global and Local ElectrophilicityDescriptors

Alejandro Toro-LabU 1189-1189

Reaction Force. A Key Concept to Characterize Reaction Mechanisms

AjitJ.Thakkar 1190-1192

Symposium on Electron Densities and Density Functionals

Federico E. Zahariev and Yan Alexander Wang 1193-1196

Extension of the Universal Density Functional to the Domain of UnnormalizedDensities

Page 6: Advances in Computational Methods in Sciences and ... · Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials P. Geerlings, P

Table of Contents _

J. C. Angulo

The Reciprocal Form Factor of Many-Electron Systems

1197-1200

N. A. Besley 1201-1204

Intracules in Phase Space

P.M.W.Gill •• 1205-1208

Two-Electron Reductions of Many-Electron Wavefunctions

/. Porras 1209-1212

A simple Semi-Explicit Density Functional Approach for Electron Systems

Gustavo E. Scuseria and Jochen Heyd 1213-1216

New Density Functiqnals Applied to Old Problems

Eduardo V. Ludena, Xabier Lopez, Jesus M. Ugalde 1217-1221

Pair densities for the Hooke and Hooke - Calogero models of the non-Born-Oppenheimer hydrogen molecule

C. Valdemoro, L. M. Tel, E. Perez-Romero 1222-1225

A New G-matrix Dependent Energy Expression for Singlet States: a PossibleVariational Application

Paul W. Ayers 1226-1229

Using the Electron Density as a Weight Function for Multi-DimensionalIntegration

R. F. W. Bader 1230-1233/

Topology of the Positive Definite Kinetic Energy Density and its PhysicalConsequences

A. D. Becke andER. Johnson 1234-1234

Dipole Moment Density of the Exchange Hole

Pierre BECKER, Jean Michel GILLET, Blandine COURCOT 1235-1235

Electron densities and reduced density matrix : a crucial information from steadystates to reacting systems

P. Bultinck, R. Carbd-Dorca, R. Ponec 1236-1239

Generalized Population Analysis and Molecular Quantum Similarity forMolecular Aromaticity

F. De Proft, P. Geerlings andE. Chamorro 1240-1243

The Nuclear Fukui Function: Generalization within Spin-polarized ConceptualDensity Functional Theory

Page 7: Advances in Computational Methods in Sciences and ... · Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials P. Geerlings, P

XXX11 T.E. Simos and G. Maroulis

F. Jensen 1244-1246

Polarization Consistent Basis Sets

CherifF. Malta, Norberto Castillo, and Russell J. Boyd 1247-1250

An Electron Density Study of the Characterization of Extended Weak Bonding inDNA: B-Stacking (Base-Base), Base-Backbone, and Backbone-BackboneInteractions

P. Popelier, M.Rafat, M.Devereux, S.Liem and M.Leslie 1251-1255

Towards a Force Field via Quantum Chemical Topology

A. C. Tanner 1256-1257

Compton Scattering from 1897 to 1987: The Accidental Bibliography

Andrew M. Teale andDavidJ. Tozer 1258-1259

Exchange methods in Kohn-Sham theory

Weitao Yang 1260-1261

Potential and Orbital Functionals: Analytic Energy Gradients for OEP and Self-Interaction-Free Exchange-Correlation Energy Functional for Thermochemistryand Kinetics

Dimitrios D. Thomakos 1262-1263

Advances in Financial Forecasting

G. Baiocchi V. Corradi, W. Distaso 1264-1267

Profitability of Conditional vs. Unconditional Momentum Based Trading Rules

Sergio Bianchi andAugusto Pianese 1268-1271

Reconciling Multifractal and Multifractional Processes in Financial Modeling

AiDeng 1272-1279

Return Predictability: A Multi-resolution Analysis

M. Genton, M. Hagmann, O. Scaillet 1280-1284

A Quantile Estimator with Parametric and Nonparametric Features

Michael P. Clements, Ana Beatriz C. Galvao, Jae H. Kim 1285-1288

Interval Forecasting of Daily Exchange Rate Returns using Realised Volatility

Michail Koubouros and Dimitrios Thomakos 1289-1294

Realized Risk and Return: Relationships and Asymmetries in US Size and ValuePortfolios

J. M. Matias, M. Febrero, W. Gonzalez-Manteiga, J. C. Reboredo 1295-1298

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Table of Contents

Boosting GARCH and Neural Networks for Time Series Prediction

T.Morimoto, Y. Kawasaki 1299-1302

An Empirical Comparison of GARCH Models Based on Intraday Value at Risk

George A. Papanastasopoulos 1303-1306

Using Option Theory and Fundamentals to Assessing Default Risk of Listed Firms

Olivier Scaillet & Nikolas Topaloglou 1307-1310

Testing for Stochastic Dominance Efficiency

Abdelwahed Trabelsi and Wejda Ochi 1311-1312

An Investigation of the Lead-Lag Relationship in Returns and Volatility betweenCash and Stock Index Futures : the case of the CAC40 Index

C.E.Vorlow ' 1313-1313

Nonlinear Dynamical Signatures in Volume-Price Dynamics

Timotheos Angelidis, Nikolaos Tessaromatis 1314-1319

Idiosyncratic Risk Matters! A Switching Regime Approach. Evidence from US andJapan

Angelos A. Antzoulatos, Chris Tsoumas 1320-1322

Household Portfolio Dynamics in the E.U. -1994-2000

H. V. Basdekis 1323-1324

Convergence of Cost of Capital in the European Union

R Batchelor and N. Nitsas 1325-1328

A Recursive Bootstrap Evaluation of Moving Average Trading Rules

George Filis, Costas Leon 1329-1331

Interactions Between Options and Stocks Within a VAR Framework: Evidencefrom Greece

Dr. Fotios C. Harmantzis, Angelo G. Christides 1332-1335

Bankruptcy Prediction for US Telecoms: Capital Expenditure and ProfitabilityEffects

Kin-Yip Ho 1336-1336

Multivariate Long Memory Volatility Models: A Comparative Analysis with anApplication to the Tokyo Stock Exchange

V. Moriggia, S. Muzzioli, C. Torricelli 1337-1339

The No Arbitrage Condition in Option Implied Trees: Evidence from the ItalianIndex Options Market

Page 9: Advances in Computational Methods in Sciences and ... · Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials P. Geerlings, P

T.E. Simos andG. Maroulis

Ekaterini Panopoulou 1340-1344

The Predictive Content of Financial Variables: Evidence from the Euro Area

Aristeidis G. Samitas, Dimitris F. Kenourgios 1345-1348

Modelling Macroeconomic Effects in Central Eastern Economies Stock Returns

V. Skintzi, S. Xanthopoulos 1349-1351

Evaluation of Correlation Forecasting Models for Risk Management

Yasemin Ulu 1352-1354

Optimal Prediction under Linlin Loss: Empirical Evidence

Prof. Athanasios Tsakalidis, Assist. Prof. Christos Makris 1355-1356

Symposium : Computational Methods in Molecular Biology: Algorithms,Applications and Tools

L.B. DrossosH. Isliker T.C. Bountis S.Parthasarathy 1357-1361

Chaotic Dynamics in a Tryptophan Repressible Operon Model

Panagiotis Kouretas, Konstantinos Koutroumpas and John Legouras 1362-1366

Parameter Identification of Biological System Models Based on GeneticAlgorithms

E. Broclawik, S. Abdul Rajjak, M. Ismael, H. Tsuboi, M. Koyama, M. Kubo, C. A. Del 1367-1370Carpio and A. Miyamoto

Metabolism of arene substrates on iron site in cytochrome P450: Quantumchemical DFT modeling

F.E. Psomopoulos and P.A. Mitkas / 1371-1374

A protein classification engine based on stochastic finite state automata

C. Makris, S. Sioutas, E. Theodoridis, K. Tsichlas, A. Bakalis 1375-1378

Finding Multirepeats in a Set of Strings

Georgios Vlachopoulos, Athanasios Papakyriakou, George Dalkas, Georgios A. 1379-1382Spyrouliasl, Paul Cordopatis

In silico evaluation of bioactive compounds: Docking Simulations based Enzyme-Inhibitor Interaction compared with X-ray models.

S. Zimeras 1383-1386

Simulation of nuclei cells images using spatial point pattern models

G. Anogianakis, A. Anogeianaki, K. Perdikuri, A. Tsakalidis, N. Kozeis 1387-1395

Exploring the Way Synonymous Codons Affect the Distribution of NaturallyOccurring Amino Acids

Page 10: Advances in Computational Methods in Sciences and ... · Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials P. Geerlings, P

Table of Contents _

Dr. George D. Verros 1396-1396

Computational Methods In Chemical Engineering

V. P. Fragos, S. P. Psychoudaki, andN. A. Malamataris 1397-1404

Determination of Chaos in the Direct Simulation of Two Dimensional TurbulentFlow over a Surface Mounted Obstacle

S.L.GarghandAlokAgrawal . 1405-1408

QSAR and CADD studies in reference to Phenol

G. Pantoleontos, S. P. Kaldis, D. Koutsonikolas, G. Skodras andG. P. Sakellaropoulos 1409-1412

A Computational Approach to Mass Transfer in Hollow Fiber MembraneContactors with Linear and Nonlinear Boundary Conditions

M.N. Vrahatis, G.D. Magoulas 1413-1415

Computational Approaches to Artificial Intelligence: Theory, Methods,Applications

KG. Pavlidis, D.K. Tasoulis, V.P. Plagianakos, C. Siriopoulos andM.N. Vrahatis 1416-1419

Computational Intelligence Methods for Financial Forecasting

Y.G. Petalas, E.I. Papageorgiou, K.E. Parsopoulos, P.P. Groumpos, andM.N. Vrahatis 1420-1423

Fuzzy Cognitive Maps Learning using Memetic Algorithms

A. V. Adamopoulos, N.G. Pavlidis andM.N. Vrahatis 1424-1427

Genetic Algorithm Evolution of Cellular Automata Rules for Complex BinarySequence Prediction

D.K. Tasoulis, L. Drossos and M.N. Vrahatis 1428-1431

Unsupervised Clustering under Parallel and Distributed Computing Environments

M.N. Vrahatis, G.A. Tsirogiannis, E.C. Laskari 1432-1435

New Orbit Based Symmetric Cryptosystem

M. E. Theocharis , C. D. Tzimopoulos , M. A. Sakellariou - Makrantonaki , S. I. 1436-1441Yannopoulos, and I. K. Meletiou

Optimal Rural Water Distribution Design using Labye's Optimization Method andLinear Programming Optimization Method

T.A. Wesolowski 1442-1444

Preface to the Symposium: Explicit Density Functional of the Kinetic Energy inComputer Simulations at Atomistic Level

J. M. Garcia-Lastra, T. Wesolowski, M. T. Barriuso, J. A. Aramburu andM. Moreno 1445-1449

Study of Mn + -doped fluoroperovskites by means of the Kohn-Sham ConstrainedElectron Density embedding formalism

Page 11: Advances in Computational Methods in Sciences and ... · Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Materials P. Geerlings, P

T.E. Simos and G. Maroulis

J. A. Alonso 1450-1453

Simulation of the Melting of Metallic Clusters Using Orbital-Free Kinetic EnergyFunctional

P. Cortona 1454-1457

Density-Functional Theory Calculations without Wave Functions: The StructuralProperties of Ionic Solids

Baojing Zhou and Yan Alexander Wang 1458-1461

Recovering Orbital Information from Orbital-Free Density Functional Theory

D. Garcia-Aldea andJ. E. Alvarellos 1462-1466

A Study of Kinetic Energy Density Functionals: a New Proposal

Aristides D. Zdetsis 1467-1468

Symposium on "Semiconductor Nanocrystals and Nanoclusters"

A. D. ZdetsisandC. S. Garoufalis 1469-1472

Optical Gap and Excitation Energies of Small Ge Nanocrystals

X. ZianniandA. G. Nassiopoulou 1473-1476

Electron Behavior in Si nanocrystals

A. D. Zdetsis andN. C. Bacalis 1477-1479

Properties of Silicon Nanocrystals via A Transferable Tight-Binding Hamiltonian,Based on Ab-Initio Results

A. Mavrandonakis, M. Muhlhd'user, M. Menon, A.N. Andriotis and G. E. Froudakis 1480-1483

An ab initio Study of the Structure and Stability of Silicon - Carbon Nanotubes

C. S. Garoufalis and A. D. Zdetsis 1484-1487

Optical Properties of Oxygen Contaminated Si Nanocrystals

A. D. Zdetsis, C. S. Garoufalis andE.N. Koukaras 1488-1491

Optical and Electronic Properties of Mixed SiGe:H Nanocrystals

E. N. Koukaras, C. S. Garoufalis andA.D. Zdetsis 1492-1495

Structural and Electronic Properties of the Ni@Si 12 Nanocluster

Margret Gruber-Stadler, Max Miihlhauser, Claus J. Nielsen 1496-1497

Ab initio MRD-CI Investigation of the Electronic Spectrum of Glyoxal (CHO),

Andreas F. Terzis, Antonios Fountoulakis and Emmanuel Paspalakis 1498-1501

Effects of Fluctuating Electric Fields in the Dynamics of a Two-Electron QuantumDot Molecule

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Table of Contents

X. Zianni, E. Tiktopoulou, A. Rigas, S. Tsitmidelis, CEvmorfopoulos 1502-1504

Electron Tunneling Through Si Nanocrystals

Jiawan Zhang 1505-1506

Computer Graphics and Computer Geometry Symposium 2005

Yuan Luo, Marina L.Gavrilova, Mario C. Sousa, Juraj Pivovarov and Svetlana 1507-1511Yanushkevich

Morphing Facial Expressions from Artistic Drawings

XiaolinLu 1512-1516

Constructing Smooth Connecting Surfaces with High Order Geometry Continuityfor Polyhedron Corner Rendering

Quanyu Wang, Jiaping Hao, Bo Yan 1517-1520

Research of Modeling in the COMPUROBOT Platform

Qin Zheng, Wang Lei, Zou Jian-jun 1521-1524

Vectors based Fault-Tolerant Routing in Hypercube Multi-computers

Tae-Dong Lee, and Chang-Sung Jeong 1525-1528

Real-time Visualization for Distributed Military Application on RTI-G (RunTimeInfrastructure on Grid)

S. Zimeras and G. Karangelis 1529-1532

An Efficient 3D Shape Reconstruction Technique for CT Images Using VolumeDefinition Tools

Jiawan Zhang, Yi Zhang, Jizhou Sun 1533-1536

An Accelerated Ray Casting Algorithm Using Segment Composition

DaiWenjun, Wu Gangshan, Zhang Fuyan 1537-1541

3D Model Retrieval Based on Volume Distribution

SonjaNikolic 1542-1545

Minisymposium QSAR and QSPR Modeling Introductory Remarks

C.Duce, A. Micheli, R.Solaro, A. Starita, M.R. Tine 1546-1549

Recursive Neural Networks for Quantitative Structure Property RelationshipAnalysis of Polymers.

S.C. Basak, B.D. Gute, D.M. Hawkins 1550-1553

A Comparative Study of Arbitrary Versus Tailored Molecular Similarity Metricsin Property / Toxicity / Bioactivity Prediction

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XXXVtll T.E. Simos and G. Maroulis

D. G. Bonchev 1554-1557

The Overall Topological Complexity Indices

R. Bruce King 1558-1561

Graph Theory and Structure-Aromaticity Relationships

HaruoHosoya 1562-1565

Back-of-Envelope Prediction of Aromaticity of Non Benzenoid ConjugatedHydrocarbons

M. Medic-Saric, A. Mornar, V. Rastija, I. Jasprica andS. Nikolic 1566-1569

Molecular Modeling of Polyphenols from Croatian Wines

Damir Nadramija, Bono Lucic 1570-1573

Nonlinear Multivariate Polynomial Ensembles in QSAR/QSPR

I.G. Zenkevich 1574-1577

Simple Approximation of Any Constants of Homologues Using Single RecurrentFunction

Kunal Roy and Indrani Sanyal 1578-1581

QSTR with Extended Topochemical Atom Indices. 7. QSAR of SubstitutedBenzenes to Saccharomyces cerevisiae

G. Restrepo, E. J. Llanos and A. Bernal 1582-1585

A Novel Method for Selecting Clusters in Cluster Analysis

Valentin Vankov Iliev 1586-1588

A Short Survey of Lunn-Senior's Model of Isomerism in Organic Chemistry

D. Janezic, M. Penca, K. Poljanec, M. HodoScek 1589-1592

Computer Simulation Studies of Molecular Systems and their Reactions

Tai-hoonKim 1593-1595

Approaches and Methods of Security Engineering

Kwanghoon Kim, Changmin Kim 1596-1599

A Role-based Process Security Model in Business Process Management

Jong-Hyouk Lee and Tai-Myung Chung 1600-1603

Correlation Analysis System using VA data, IDS alerts

AS. Anagun 1604-1607

A Multilayered Neural Network Based Computer Access Security System: Effectsof Training Algorithms

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Table of Contents

Jae-Sang Cha, Myong-Chul Shin, Kyungseok Kim 1608-1612

A Load Generated Impulse Noise Cancellation Method for Home Power LineCommunication Networks

Kyung-Bae Chang, Jae-woo Kim, Il-JooShim, and Gyii-Tae Park 1613-1616

Home Security System in a Web-based Networking Environment

Kyung-Bae Chang, Tae-Kook Kim, Il-Joo Shim, and Gwi-Tae Park 1617-1620

Integration and Control of Building System using Embedded Web Server andWireless LAN

Kyung-Bae Chang, Jae-Woo Kim, Il-Joo Shim andGwi-Tae Park 1621-1624

Smart Home Control and Security System with PDA, USB Web Camera usingLabVIEW™

Hyun-kyu Cho, Moo-hun Lee, Young-jo Cho, Hyeon-sung Cho, Jung-hoo Cho, Eui-in 1625-1629Choi

Software Audit System for Ubiquitous Computing

Sung-Hoon Cho, Chang-BokJang, Moo-Hun Lee, Eui-In Choi 1630-1633

Rule-based System for Vulnerability Detection of Software

YoungMee Choi, MoonWon Choo 1634-1638

Adaptive Bayesian student model for educational games

GouJin, Yang Jiangang, ChenQian 1639-1642

A Knowledge Fusion Based Intrusion Detection Model

Ho-Seon Hwang, Tae-Jin Hwang, Juphil Cho / 1643-1647

An Efficient STBC-AFDE using a LS-Initialization for Wireless Network

Ho-Seon Hwang, Sang-Soon Park, Juphil Cho 1648-1652

MIMO STBC SC-FDE based on LS-Algorithm for Ubiquitous

Chang-BokJang, Moo-Hun Lee, Sung-Hoon Cho, Eui-In Choi 1653-1658

ANCS Technique for Replacement and Security of Execution Code on ActiveNetwork Environment

Jang Mook, Kang 1659-1661

A Study on CVMP (Competing Values Model about Privacy) in UbiquitousComputing Environment

Myung-Hee Kang, Hwang-Bin Ryou 1662-1665

An Authentication Mechanism using HMAC-based Security Association Token forSmart Space

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xl T.E. Simos and G. Maroulis

SukhoonKang 1666-1669

A Covert Channel-Free Validation Algorithm Using Timestamp Order forMultilevel-Secure Optimistic Concurrency Control

Hak-Man Kim, Jea-Sang Cha, Myong-Chul Shin 1670-1678

A Genetic Approach to LQR Design for Thyristor Controlled Series CompensationApplication in Power Grid Network

KyungSeok Kim andJae-Sang Cha 1679-1685

Enhanced Blind MVDR Beamforming Implementation Using Real Toeplitz-Plus-Hankel Approximation Scheme

SeoksooKim 1686-1689

Design of POS System Using the XML-Encryption

SeoksooKim 1690-1693

A Study on High Speed Networking and Distributed Security System

Tai-hoon Kim, Haeng-kon Kim, Sun-myoung Hwang 1694-1697

Block Model for Categorizing IT Systems Security

Yoon-ho Kim, Byeoung-min Youn, Heau-jo Kang 1698-1701

Incorporating HVS Parameter into the Transform-based Watermarking

HoonKo, Uijin Jang, Seonho Kim 1702-1705

A Study on Safe Authentication Processing in MIPv6 Multicast

A.H. Koltuksuz 1706-1707

On Defining Security Metrics for Information System's

Han-Seung Koo, Il-kyoo Lee, Sung-Woong Ra, Jae-sang Cha, andKyung-sub Kwak 1708-1711

An Active Key Management Scheme for Conditional Access System on Digital TVBroadcasting System

Deok-Gyu Lee, Im-Yeong Lee 1712-1715

An Efficient and Secure Traitor Tracing Method for T-Commerce

Il-kyoo Lee, Han-Seung Koo, Sung-Woong Ra, Jae-sang Cha, Jae-Myung Kim, and 1716-1719Bub-joo Kang

An Efficient Scheme of Extra Refreshment Management for CA System in DTVBroadcasting

Jong-Joo Lee, Myong-Chul Shin, Seung-youn Lee, Sang-yule Choi, Hak-man Kim, Hee- 1720-1726seok Suh, Jae-Sang Cha

The Echo Channel Modeling & Estimation Method for Power LineCommunication Networks

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Table of Contents _ xli

Kyesan LEE, Een Kee HONG 1727-1732

Distribution Antenna Diversity System according to Adaptive Correlation method forOFDM-DS/CDMA in a Frequency Selective Fading Channel

Seung Wook Lee and Jong Tae Kim 1733-1736

Instruction Level Tampering Detection Technique using Error Detection Code forEmbedded Systems

Yang-Sun LEE, Heau-Jo Kang, Yoon-Ho KIM 1737-1740

A Study on the Illegal Reproduction Prevention and Tracking System forCopyright Protection of Digital Contents

Li Jiguo, Zhang Yichen, Yang Songtao 1741 -1744

Cryptanalysis of New Proxy Blind Signature Scheme with Warrant

LiZhongwen 1745-1748

Security and Safety Architectural framework of Distributed Systems

F. Omary, A. Tragha, A. Bellaachia, A. Lbekkouri, A. Mouloudi 1749-1952

An Evolutionist Algorithm to Cryptography

Sang-Soon Park, Ho-Seon Hwang and Juphil Cho 1753-1756

Spreading SFBC-OFDM Transmission Scheme for Wireless Mobile Environment

Hee-UnPark 1757-1761

Crypto-Cert Digital Signature Mechanism

W. J. Wang, S. M. Wang, Z. Chen, Z.L.Liu 1762-1765

Multi-Criteria Synthetic Evaluation of Software Security

J. Zhai, T. Jiang, andG. N. Wang 1766-1769

An Eavesdropping-Proof Identification Method For RFID Tags

P. Alonso, R. Cortina, I. Diaz, J. Ranilla 1770-1773

Blocking Neville Elimination Algorithm for Exploiting Cache Memories

J. Dobias, S. Ptdk, V. Vondrak, Z. Dostdl \11\-Y111

Contact between Solids with Geometric and Material Non-linearities by FETIDomain Decomposition Method

J. Cabarro-Arpa 1778-1781

Combinatorial Determination of the Volume Spanned by a Molecular System inConformational Space.

T. Sedivcovd, J. Fiser, V. Spirko 1782-1785

Computed lifetimes of metastable states of CO2+

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xlii T.E. Simos and G. Maroulis

J. Avellar, L.G.S. Duarte, S.E.S. Duarte, L.A.C.P. daMota 1786-1789

An Algebraic Analysis of Integrability of Second Order Ordinary DifferentialEquations

ByungRaeCha 1790-1795

The Integrated Bayesian Framework based on Graphics for Behavior Profiling ofAnomaly Intrusion Detection

O. Coulaud, P. FortinandJ. Roman 1796-1799

High-performance BLAS formulation of the Adaptive Fast Multipole Method

S.W. Fong, E. Klaseboer, C.K. Turangan, K.C. Hung, B.C. Khoo 1800-1803

Bubble Dynamics near Biomaterials in an Ultrasound Field - A NumericalAnalysis using Boundary Element Method

Cheng Heming, Xie Jianbin, Li Jianyun 1804-1807

Application of Rational Approximate Method in Numerical Simulation ofTemperature Field of 9SiCr Alloy Steel with Non-linear Surface Heat-TransferCoefficients During Gas Quenching

Lijun HOI], Heming CHENG, Jianyun LI 1808-1811

Comparison of Surface Heat-transfer Coefficient of T10 Steel Quenched byDifferent Quenching Media

Sandor Kunsdgi-Mdte, Carsten Schur, Eszter Vegh, Tamos Marek, Horst P. Strunk 1812-1815

A Dynamic Microscopic Model for the Formation of Excess Arsenic in GaAsLayers During Growth at Low Temperature

Sandor Kunsdgi-Mdte, Carsten Schur, Nikolett Szalay, TamasMarek, Horst P. Strunk 1816-1819/

Dynamics of As Atoms in the Reconstruction Layer of the As-rich GaAs(OOl)c(4x4) Surface

Jianyun LI, Heming CHENG, Lijun HOU 1820-1823

Calculation of the Surface Heat-transfer Coefficients of W18Cr4V Steel duringHigh Velocity Gas Quenching

Jim Wielaardand Paul Sajda 1824-1827

Large-Scale Simulation of the Visual Cortex: Classical and ExtraclassicalPhenomena

Hsiao-Ching Yang, Tien- Yau Luh, Cheng-Lung Chen 1828-1831

Multiscale Simulation of the Mushroom-Shaped Nanoscale SupramolecularSystem: From Self-assembly Process to Functional Properties

Y. Teshima, K.Kase, and A. Makinouchi 1832-1835

Cutting Segments Configuration in Square Cutting

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Table of Contents _ xliii

Georgios Chatzis andjannis Satnios 1836-1841

A Molecular Dynamics Study of the Interaction-Induced Effects on the Far-Infrared and Infrared Spectrum of HC1 Dissolved in CCI4

A. Baradaran Rahimi , R. Saleh 1842-1848

Axisymmetric Stagnation - Point Flow of a Viscous Fluid On a Rotating Cylinderwith Time-dependent Angular Velocity and Uniform Transpiration

Jalal Talebi, Asghar Baradaran Rahimi 1849-1855

Unsteady Free Convection From a Sphere in A Porous Medium with VariableTemperature

Tien-Yow Chuang 1856-1858

The Comparisons of Heart Rate Variability and Perceived Exertion duringSimulated Cycling with Various Viewing Devices

Christophe lung and Fabienne Ribeiro 1859-1863

Prediagonalized Block-Davidson Scheme : an efficient tool to selectively calculatehighly excited vibrational states

LA. Dobrzanski, J. Trzaska, W. Sitek 1864-1867The Examples of the Artificial Intelligence Applications in Materials Engineering

LA. Dobrzanski, M. Drak, J. Trzaska 1868-1870Modeling of Magnetic and Mechanical Properties of Hard Magnetic CompositeMaterials Nd-Fe-B

You Jung Kwon, Soon Suck JarngActive Linear Modeling of Cochlear Biomechanics Using Hspice 1871 -1875

M. -H. Tsai and Y. -H. Tang 1876-1879Electronic and magnetic properties of La,__. Ca _. MnO 3

/

Xin-She Yang 1880-1883New Enzyme Algorithm, Tikhonov Regularization and Inverse Parabolic Analysis

Qian Zhang, Zheng Liu, Xia Zhang, Yu Sun, andXuezhi Wen 1884-1887Merging Retrieval Results in Peer-to-Peer Networks

V.T.Punin, A.Ya. Uchaev, A.P.Morovov, A.S.Konkin, N.I.Sel'chenkova, L.A.Platonova, 1888-1891E. V.Kosheleva.N.A. YukinaUniversal Attributes of Evolution of Dissipative Structures Emerging Under theEffect of Thermal Shock and Ultrashort Pulses of Laser Radiation

Rlll'kaev, V.T.Punin, S.A.Novikov, A.Ya. Uchaev, N.I.Sel'chenkova 1892-1895Universal Attributes and Possibility to Predict Metals Behavior IncludingUranium Under Extreme Conditions

V.T.Punin, A.Ya. Uchaev, N.I.Sel'chenkova, E.V.Kosheleva, L.A.Platonova, N.A.Yukina 1896-1898On New Methods of Obtaining Quantitative Characteristics of Metals BehaviorUnder Extreme Conditions