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