Advances in Computational Methods in Sciences and Engineering 2005 (2 vols)

P. Acebal, L. Carretero, S. Blaya, R.F. Madrigal, A. Murciano, A. Fimia - Simulation of Diffraction Efficiency in Oriented Bacteriorhodopsin Films -- /Jaemin Ahn, Chung-Ki Cho, Sungkwon Kang - An Efficient Estimation Scheme for the Space Dependent Dispersion of a Solute Transport Equation -- /Jaemin Ahn, Sungkwon Kang, YongHoon Kwon -- /A Fast Laplace Transform Finite Difference Scheme for the Black-Scholes Equation -- /B. Akay - -- /Adaptive Model Based Control of Optimized Bioprocess Temperature -- /A. R. Alyyan, M. A. Lahham, M. S. Ami, A. M. O'kool and S. A. Al-Jufout - Immittance Matrix Partition by Hypothetical Capacitor -- /Ana M. Amado, Sonia Fiuza, J.C. Otero, M. Paula M. Marques and Luis A.E. Batista de Carvalho - Theoretical Studies on Solid a,o>-Diamine Salts -- /Sergio R. Aragon and David K Hahn - Polarizability and Capacitance of Platonic solids and Kerr constant of Proteins -- /Ioannis Argyropaidas, Evan Mitsoulis, Georgios Georgiou - Flow Cessation of Viscoplastic Fluids in Poiseuille Flows -- /F. Arickx, J. Broeckhove, K Vanmechelen, P. Hellinckx, V Vasilevsky - Quantum Nuclear Scattering calculations on the BEgrid -- /M. Arshad, Taj M. Khan, Dr. M. A. Choudhry - A New Approach of Dynamics Model -- /L. Balas and A. Inan - Three Dimensional Modelling of Turbulence -- /P. Barragan, L. F. Errea, L. Fernandez, A. Macias, L. Mendez, I. Rabadan and A. Riera - Sign-consistent ab initio Molecular Wave Functions -- /N. A. Baykara and M. Demiralp - Fluctuation Expansion in the Quantum Optimal Control of One Dimensional Perturbed Harmonic Oscillator -- /L. Bay on, J.M. Grau, M.M. Ruiz, P.M. Suarez - A Constrained and Nonsmooth Hydrothermal Problem -- /Monique BECKER, Alexandre DELYE de CLAUZADE de MAZIEUX, Vincent GAUTHIER, MichelMAROT - Cross-layer Simulations for Performance Evaluation of Self-organized Wireless Networks -- /S.Benkner, L. Halada, M.Luckaand I. Melichercik - Tuning a Portfolio Management Model on Historical Data using a Parallel Three-Stage Stochastic Programming Model -- /Mario N. Berberan-Santos - -- /Inverse Laplace transforms of luminescence relaxation functions -- /D.S. Bezrukov, Yu. V. Novakovskaya, A. Back, G. Nyman - Calculation of Vibrational Levels of Three-Atomic Molecules in the Ground Rotational State on Example of NO 2 -- /Trygve Buanes, Bjorn Kvamme, Atle Svandal - Two Approaches for Modelling Hydrate Growth -- /X. Cai and F. Liu - An Implicit Finite Difference Scheme for Simulating the Space Fractional-order Riesz Diffusion Processes -- /M Chalaris, J. Samios - Statistical Mechanical Study of Dimethyl-Sulfoxide/Water Eutectic Mixture by Molecular Dynamics Simulation -- /K. B. Chang, I. J. Shim and G. T. Park - Adaptive Repetitive Control for an Eccentricity Compensation of Optical Disk Drivers -- /Kyungbae Chang, Iljoo Shim and Gwitae Park - Intelligent Building Network System Integration using TCP/IP -- /Kyungbae Chang, Iljoo Shim and Gwitae Park - DSCM (Dual Switching Control Module) Design to Heighten Reliability of System -- /Kyungbae Chang and Gwitae Park - Performance Evaluation of the Smart Airbag ECU -- /P. K Chattaraj, U. Sarkar, D. R. Roy, R. Parthasarathi, J. Padmanabhan, V. Subramanian - Global and Local Electrophilicities as Descriptors of Toxicity -- /Chung-Ki Cho, Sungkwon Kang, YongHoon Kwon - Estimation of Spatially Varying Diffusivity in an Infiltration Problem -- /Muhammad Ahmad Choudhry, Wazir Zada, Aamir Hanif and Tahir Mehmood - A Simplistic Technique to Optimize Reactive Power Management in the Electrical Installation for Ensuring Maximum Savings and Reducing Cost of Electricity Consumed -- /A.P.L. Cipollini - An Elementary Speculative Strategy in the case of Informations about the Future Behaviour of the Market -- /F. Costabile, A. Napoli - A Mathematica package for the solution of ordinary differential equations using Taylor series method -- /Manuel Urbano Cuadrado, Irene Luque Ruiz, Gonzalo Cerruela Garcia, Miguel Angel Gomez-Nieto - A New Quantitative Structure-Property Relationship (QPRS) Model based on Topological Distances of Non-Isomorphic Subgraphs -- /J. Czernek - A MP2 Study of Low Energy Structures of the Fluorobenzene Dimer -- /A. Delavarkhalafi - Computation of Switching Surfaces using Grobner Basis -- /M. Demiralp - Determination of Quantum Expectation Values Via Fluctuation Expansion -- /G. Dezso, I. Balint, I Gyemant - Structure analysis of second order reduced density matrix expanded in geminal basis -- /J. J. del Coz Diaz, J.A. Gonzalez Perez and P.J. Garcia Nieto - Numerical analysis of pressure field on curved self-weighted metallic roofs due to wind effect by the Finite Volume Method -- /J. J. del Coz Diaz, P. J. Garcia Nieto, J. A. Vilan Vildn, A. Martin Rodriguez and A. Lozano Martinez-Luengas - -- /Non-linear buckling analysis of a self-weighted metallic roof by the finite element method -- /Karl F. Doerner, Richard F. Hartl and M.Lucka - Cooperative Ant Colonies Solve the Vehicle Routing Problem -- /Denis Donnelly - A Perspective on Computational Science and Its Status in Academia -- /C.A. Dorao, H.A. Jakobsen - Time-Space Least-Squares Spectral Element Method for Population Balance Equations -- /I. Dorta, C. Leon - MPI and JavaRMI Skeletons for the Branch-and-Bound Technique -- /Stefan Emet - An Approach for Simultaneous Structure Determination and Parameter Estimation Using MINLP Techniques -- /N. Fallah - Using Shape Function in Cell Centred Finite Volume Formulation for Two Dimensional Stress Analysis -- /N. Fallah - A New Approach in Cell Centred Finite Volume Formulation for Plate Bending Analysis -- /Sonia Fiuza, Ana M Amado, Luis A.E. Batista de Carvalho and M. Paula M. Marques - Performance of Different DFT/ECP Combinations in the Study of Platinum Anticancer Drugs -- /M. Franchin and E. Smargiassi - The Sound of a Different Bell: Density Functional Theory as a Tool for the Study of Classical Liquids -- /E. Francomano, C. Macaluso, A. Tortorici, E. Toscano - An Advanced Numerical Method for Recovering Image Velocity Vectors Field -- /S. B. Gashkov, I .B.Gashkov - Remark on Testing Irreducibility of Polynomials over Finite Fields -- /Aamir Hanif, M. A. Choudhry and Tahir Mehmood - A Generic Design of Ladder Algorithm for Automation of Backwash Water Treatment Plant -- /Thomas M. Henderson - Embedding Wave Function Theory in Density Functional Theory -- /C.H. Huang, H.L Li - Convexification Strategies for Solving the Nonlinear Sum of Ratios Problem -- /N. Ikeda - Information Theoretical Analysis of Diagrams Represented by Cutting Segments -- /A. Amat, J. Rigau, R. W. Waynant, L K I lev andJ. J. Anders - Adenosine Triphosphate ATP, a Cellular Key Molecule, is Affected by NonResonant Optical Frequencies -- /E. Barkanov, W. Hufenbach and L. Kroll - Systems with Combined Damping: Finite Element Modelling and Dynamic Analysis -- /E. Barkanov, A. Chate, E. Skukis and T. Gosch Optimal - Design of Large Wheel Loaded Vehicle Decks -- /A. Garrido - Heuristic Functions, Primitive Recursion and Recursivity -- /Y. Onur Devres, Kenan Giirsoy - Prediction of thawing time of frozen foodstuffs with a one dimensional finite difference model -- /A. Galani, P. Neofytou, A. Venelsanos, J. Bartzis, S. Neville - Prediction and Study of Passive Pollutant Dispersion in a Street-Canyon in London Using Computational Fluid Dynamics Techniques -- /M. K. Ginalski, A. J. Nowak, L. C. Wrobel - Combined heat and fluid flow in a double wall infant incubator -- /Kenan Giirsoy, Y. Onur Devres - The effect of process parameters on thawing time of frozen foodstuffs with a one dimensional finite difference model -- /Saeed Jameh-Bozorghi, Davood Nori-Shargh, Romina Shakibazadeh and Farzad Deyhimi - DFT Study and NBO (Natural Bond Orbital) Analysis of the Mutual Interconversion of Cumulene Compounds -- /Soon Suck Jarng, You Jung Kwon, JeHyoungLee - Digital Hearing Aid DSP Chip Parameter Fitting Optimization -- /JIANG Hong-Yan, LIN Ya-Ping, HUANG Sheng-Ye, LIUXiao-Fan - Model and Algorithm Research for Seeking Efficient Monitor-Nodes Measuring Network Traffic -- /Z Kalogiratou, Th. Monovasilis, T. E. Simos - Numerical Solution of the two-dimensional time independent Schrddinger Equation by symplectic schemes based on Magnus Expansion -- /H.-Y. Kao - Modeling Knowledge in Traditional Chinese Medicine with Influence Diagrams and Possibility Distributions -- /Athanassios Katsis, Hector E. Nistazakis - Bayesian Sample Size Calculations with Imperfect Diagnostic Tests -- /A. Kaya, D. Oktem, A. Onal - Practical Aspect of Refactoring Patterns for a XP Project -- /H. Koshigoe, T. Shiraishi and M. Ehara - Vertical temperature in the atmoshere during surface inversions -- /Areti Kosma, Sonia E. Ulic, Carlos O. Della Vedova and Heinz Oberhammer - -- /Molecular Structures and Conformations of Some Thioperoxides RS-OR': Experiment and Theory -- /S. Kovacic, A. Lesar, M. Hodoscek - CIONO Loss Mechanism in The Presence of NO 2: A Quantum-Mechanical Study -- /D. Krstic, D. Nikezic and N. Stevanovic - Input File of Mathematical Phantom for MCNP-4B Code -- /Bjorn Kvamme, Tatyana Kuznetsova, Daniel Uppstad - Modeling excess surface energy in dry and wetted calcite systems -- /Bjorn Kvamme, Tatyana Kuznetsova - Investigation into Stability and Interfacial Properties of CO 2 Hydrate - Aqueous Fluid System -- /S. Lanquetin, R. Raffin, M. Neveu - Constrained free form deformation on subdivision surfaces -- /BeataLemli, Laszlo Kollar, GezaNagy, Gellert Molnar, Sandor Kunsdgi-Mate - The Predictive Behavior of The Phase Transition Temperatures of Imidazolium Based Ionic Liquids -- /O. Levi, B. A. Efros - A New Fast Algorithm for Exact Calculation of the Discrete 2-D and 3-D X-Ray Transform -- /Li Zhong-wen, Jiang Ye-peng, Yu Shui - An Integration Technology of Checkpointing for DMR with Energy-A ware -- /W. Liao,, D. Lin, P. Wang, Y. Wu - Open Mathematical Engine Interface and Its Application -- /A.C. S. Lino and C. Jaime - Theoretical and experimental methods applied to development of new medicines. The arise of new era of drug delivery systems based upon cyclodextrins molecular structure -- /George P. Lithoxoos and Jannis Samios - Monte Carlo Simulation of Hydrogen Adsorption in Single Walled Silicon Nanotubes -- /J. A .Lopez, M. Barreda, J. Artes - Algorithms for the Construction of the Semi-analytical Planetary Theories -- /Jean M.-S. Lubuma and Kailash C. Patidar - Finite Element Methods for Self-adjoint Singular Perturbation Problems -- /Luo Xiangyang, Luo Junyong, Liu Fenlin - Fast Searching and Blind Detecting LSB Steganographic Images on the Internet -- /YingLuo, ChaolinWu, YongXue, GuoyinCai, Yingcui Hu and Zhengfang Wang - A Remote Sensing Application Workflow and its Implementation in Remote Sensing Service Grid Node -- /L. Ma, H. Miyajima, N. Shigei - Learning Characteristics of Multi-Layered Higher Order Neural Networks -- /L. Madej, P. D. Hodgson, M. Pietrzyk - The Remeshing Problem in the Multi Scale Strain Localization CAFE Approach -- /Tahir Mahmood, M. A. Choudhry, Salman Amin, Aamir Hanif - Methodology to Modify Existing Electromechanical Disc-type Energy Meters to AMR -- /Joanna Makowska, Katarzyna Baginska, Franciszek Kasprzykowski, Jorge A. Vila, Anna Jagielska, Adam Liwo, Lech Chmurzynski and Harold A. Scheraga - Interplay of Charge Distribution and Conformation in Polypeptides. Comparison of Theory and Experiment -- /Mariusz Makowski, Joanna Makowska, Lech Chmurzynski - Theoretical Calculations of Homoconjugation Equilibrium Constants in Systems Modeling Acid-Base Interactions the in Side-Chain of Biomolecules Using the Potential of Mean Force -- /Ch. Mamaloukas, S. I. Spartalis and Z. Manussaridis - Decomposition method in comparison with Numerical Solutions of Burgers Equation -- /A.Margaris, E.Kotsialos and M. Roumeliotis - Speech Frame Extraction Using Neural Networks and Message Passing Techniques -- /I. Martin, E. Mayor, A. M. Velasco - Photoionisation of Nitric Oxide in the Upper Atmosphere. A MQDO Study -- /J. M. Matias, J. Taboada, C. Ordonez - Partially Linear SVMs used to Predict Mine Slope Movements -- /M. Matsumiya and M. Shimoike - Estimation of Chemical Potential in Molten Rare Earth and Alkali Chlorides by Molecular Dynamics Simulation -- /E. D. Mantzourani, T. V. Tselios, S. Golic-Grdadolnik, J. M. Matsoukas, A. Brancale, J. A. Platts, and T. M. Mavromoustakos - Exploration of conformational space of linear EAE antagonist [Arg91, Ala96 ] MBP87_89 and proposal of a putative bioactive conformation in DMSO-d6 -- /T. Mavromoustakos, P. Zoumpoulakis, M. Zervou, N. Benetis - Theoretical Calculations constitute a Valuable Tool to Understand the Molecular Basis of Hypertension -- /E. Meral and M. Demiralp - Phase Space Consideration in Quantum Dynamical Fluctuation Expansion -- /A. Mohajeri - The Gas-Phase Proton Affinity: Basis Set And Correlation Effects -- /P. Mohn, S. Khmelevskyi and J. Redinger - Surface Magnetism in YCo2 -- /Th. Monovasilis, Z. Kalogiratou, T. E. Simos - Application of Symplectic Partitioned Runge-Kutta Methods to Hamiltonian Problems -- /Alejandro Montoya and Brian S. Haynes - Binding States and Structural Analysis of Hydroxyl on Ag(lll) -- /Jose F.M. Morgado and Abel J.P. Gomes - A Generalized False Position Numerical Method for Finding Zeros and Extrema of a Real Function -- /Panjit Musik and Krisanadej Jaroensutasinee - Large-Scale Water Flow Simulation in Mathematica Computing Environment with a PC Cluster -- /DavoodNori-Shargh, Fahimeh Roohi, Farzad Deyhimi andReza Naeem-Abyaneh - Natural Bond Orbital (NBO) Analysis Of The Metallotropic Shifts in Cyclopentadienyl(trimethyl)silane, -germane and -stannane -- /Z Slanina and S. Nagase - Kinetic Control of the Production of Fullerene Derivatives: Illustrative Computations on Thermodynamics and Kinetics of C600 and C6002 -- /D. Oktem, A. Kaya, $. Qakir - Virtual Plant Evolution with Genetic Algorithms -- /S. Ch. Palligkinis, G. Papageorgiou and I. Th. Famelis - Runge - Kutta Methods for Fuzzy Differential Equations -- /Mi-Young Park, Young-Cheol Kim, Moon-Hye Kang, and Yong-Kee Jun - Improving On-the-fly Race Detection for Message-Passing Programs -- /G. Pelekanos, V Sevroglou - Estimating the Regularization Parameter for the Linear Sampling Method in Acoustics -- /Manuel Perez, L. Carretero, P. Acebal - Fixed Point Iterative Method to solve ID wave equation. Application to ID photonic crystals -- /Raquel R. Pinho, Joao Manuel R. S. Tavares and Miguel V. Correia - A Movement Tracking Management Model with Kalman Filtering, Global Optimization Techniques and Mahalanobis Distance -- /G. Plitsis - Application of Nonlinear Dynamics in WLANs -- /G. Plitsis - Chaos Engineering against Conflicts between WiFi and Bluetooth Coexisting Devices -- /Katerina Pokozy-Korenblat, Federica Ciocchetta, and Corrado Priami Formalization of a Biological Domain with Beta Binders -- /R. Prosmiti, A. Valdes, P. Villarreal, G. Delgado-Barrio - Potential Energy Surfaces For Triatomic And Tetratomic van der Waals Complexes -- /H.W.Pyun - An Efficient Facial Animation Method for Mobile Agent Display -- /J. Reimann and G. Vachtsevanos - Computational Methods in Pursuit-Evasion Problems -- /A. Roman - Synchronizing Finite Automata with Short Reset Words -- /M Ropotar, Z Kravanja - Profit optimization of Batch Reactor -- /I.G. Ryabinkin, N.F. Stepanov, G. Nyman - Reduced Dimensionality Approaches in Quantum Dynamics. Ozone Photodissociation including Nonadiabatic Effects -- /Ryo Saegusa and Shuji Hashimoto - Theory and Applications of a Nonlinear Principal Component Analysis -- /S. Sakata, F. Ashida, M. Zako - Comparative Study on Gradient and Hessian Estimation by Kriging and Neural network approximation for Optimization -- /Teruji Sekozawa, Shinsuke Takahashi - Energy Management System Based on Nonlinear Optimization for Direct Fuel Injection Engine and Continuous Variable Transmission -- /Mayumi Shimizu and Yasuaki Nakamura - Smooth Surface and Detailed Voxel Construction with Volumetric Implicit Function for Neurosurgical Simulation -- /DongMyung Shim, HeeUn Park, YooJae Won, ByungJinCho - Hierarchical-Key Renewal Scheme For Multi-level Multicast Access Control -- /Ranber Singh - Boson Peak in Amorphous Silicon -- /K. Skowronska, Z. Skowronski, M. Biziuk - The Fuzzy Neural Network: Application For Trends in River Pollution Prediction -- /Z Skowronski, K. Skowronska, M. Biziuk, J. Namiesnik - Key Concepts for Implementation a Web-Based Project Management in Worldwide Science Project -- /A. Svandal, B. Kvamme, L. Granasy and T. Pusztai - Modeling the dissociation of carbon dioxide and methane hydrate using the Phase Field Theory -- /Kornelia Szabo, Laszlo Kollar, Geza Nagy, Sandor Kunsagi-Mate - Effect of the Entropy Compensation on the Stability of Host-Guest Complexes Applied in Selective Chemical Sensors -- /Tarmo Tamm, Juha Linnanto, Aleksandr Ellervee, Arvi Freiberg - Modeling of Pressure Effects on Absorption Spectra of Solvated Chlorophyll and Bacteriochlorophyll Molecules -- /Y. -H. Tang and M. -H. Tsai - Electronic Structures of Self-Assembled Monolayer of Molecules of Symmetric Disulfides of Benzoic Acid -- /Jiakui Tang, YongXue, YanningGuan, Yincui Hu, Aijun Zhang, GuoyinCai - Grid-based Dichotomy Search Algorithm with Radiative Transfer Computation for Atmospheric pollution monitoring -- /M.E. Theocharis , C.D. Tzimopoulos , M. A. Sakellariou - Makrantonaki , S. I. Yannopoulos, and I. K. Meletiou - Optimal Rural Water Distribution Design Using Labye's Optimization Method and Linear Programming Optimization Method -- /Francisco Torrens - Resonance in an Interacting Induced-Dipole Polarization Model -- /G. Tsigaridas, I. Polyzos, V. Giannetas and P. Persephonis - Effects of Two-Photon Absorption on the Propagation of Optical Solitons -- /Ch. Tsitouras - Explicit Eighth Order Hybrid Numerov Type Methods With Nine Stages -- /Antonio Jr Vallejo Guevara, Ruben Morales-Menendez, Juan A. Nolazco Flores, L. Enrique Sucar Succar, Ciro A. Rodriguez - New Approach to Monitor the Tool Condition in a CNC Machining Center -- /H Voss - Electron Energy Level Calculation for a Three Dimensional Quantum Dot -- /Quanyu WANG, Zhe WANG, JiapingHAO - A Generic Numerical Inverse Kinematic Algorithm for the Articulated Robot -- /Thomas WustandJurg Hulliger - Vector Property Generation by a Stochastic Growth Process -- /XiaohuaXu, Ling Chen, Ping He - Variable Population Size Made Genetic Algorithm Optimal -- /L Yildiz, A. Inan, L. Balas - Numerical Modelling Of Wave Induced Circulation -- /J. Zamastil, J. Cizek, L. Skala and M. Simanek - Calculation of the Atomic Integrals by means of so(2,l) Algebra -- /Qin Zheng, Wang Lei, ZouJian-jun - Vector based Fault-Tolerant Routing in Hypercube Multicomputers -- /S. Zimeras - Automatic Reconstruction in Single Photon Emission Computed Tomography Using Inhomogeneous Markov Random Fields Models -- /S. Zimmermann - Convergence of a Colocated Finite Volume Scheme for the Incompressible Navier-Stokes Equations -- /Symposiums of ICCMSE 2005 -- /George Maroulis - Electric (hyper)polarizability: From atoms and molecules to the nonlinear optics of materials. A celebration of David Bishop''s contribution -- /AjitJ. Thakkar - David M. Bishop, the quintessential gentleman-scientist -- /M.Yu. Balakina - Anisotropic Continuum Model for the description of the Effect of Deformable Polarizable Polymer Matrix on the Nonlinear Optical Response of Incorporated Chromophores -- /Benoit Champagne, Milena Spassova And Bernard Kirtman - Ab initio Investigation of Doping-effects on the Electronic and Vibrational Second Hyperpolarizabilities of Polyacetylene Chains -- /M. Del Zoppo, A. Lucotti, G. Zerbi - New Conjugated Organic Systems With Large Vibrational Polarizabilities -- /Feng Long Gu, Bernard Kirtman, and Yuriko Aohi - Localization Scheme for the Elongation Method in the Presence of an Electric Field -- /Uwe Hohm - Fuzzy electro-optics: Approximations of linear and non-linear electro-optical properties -- /Ji-Kang Feng, Xin Zhou - Theoretical Investigation on Two-photon Absorption of C 60 and C 70 -- /Josep M. Luis, Miquel Torrent-Sucarrat, Nicolas S. Bonness, David M. Bishop And Bernard Kirtman - Treatment of Vibrational Contribution to Resonant and Non-Resonant Optical Properties for Molecules with Large Anharmonicity -- /P. Karamanis, C. Pouchan, G. Maroulis - Polarizability in Small Cadmium Selenide Clusters (CdSe) " n n=l, 2,3 and 4 -- /P. Karamanis, G. Maroulis - (hyper)polarizability Evolution in the Series H-C=C-C=C-CX 3, X = H, F, Cl, Br and I -- /Akihiro Morita and Tateki Ishida - Charge Response Kernel Theory based on Ab Initio and Density Functional Calculations -- /D. Y Zhang, C. Pouchan, D. Jacquemin, E. A. Perpete - Ab Initio Studies of Electronic First Hyperpolarizability of AB Systems Containing Phosphorus and Silicon Atoms -- /O. Quinet - Fully Analytical TDHF Schemes for the Determination of Mixed Derivatives of the Energy : Application to the ZPVA Corrections of /?(- G>a;a>19e>2) -- /R. Resta, KN. Kudin andR. Car - About the Longitudinal Polarizability of Quasilinear Systems -- /Chiara Cappelli, Susanna Monti, Antonio Rizzo - The Infrared and Vibrational Circular Dichroism Spectra of (S)-Proline in Water: an ab initio study -- /Kenneth Ruud - Computational Challenges in Vibrational Contributions to (non)linear Optical Properties in the Gas and Liquid Phase -- /H. Sekino, Y. Maeda and S. Hamada - Dynamic Response Property Evaluation by Multi-resolution Multi-wavelet Basis Set -- /Hajime Torii - Responses of Molecular Vibrations to Electric Fields and Their Effects on Vibrational Spectra -- /Demetrios Xenides - On the (hyper)polarizability of N 4 (Td) -- /George Maroulis - Trends and perspectives in Computational Chemistry -- /Y Aoki, M. Makowski andF. L. Gu - Performance of the Elongation Method for Large Systems -- /C. Ghanmi, H. Berriche and H. Ben Ouada - Theoretical investigation of the KRb + ionic molecule: potential energy, K and Rb polarisabilities and long-range behaviour -- /S. Consta - Detecting Reaction Pathways and Computing Reaction rates in Condensed Phase -- /V S. Gurin, Vitaly E. Matulis, M. V Korolkov, S. K Rakhmanov - SAC-CI study of a series of the lowest states of HC1+ -- /K Harigaya - Exciton Effects in Mobius Conjugated Polymers -- /Agnie M. Kosmas and Evangelos Drougas - Complex Orbital Calculation of Singlet-Triplet Molecular Oxygen Spacing and its Effect on the Theoretical Investigation of a Large Number of Atmospheric Reactions -- /R. J. Magyary, V. Mujica, C. Gonzalez and M. Marquez - Chemically Induced Magnetism in Nano-clusters -- /M. Menadakis, G. Maroulis, P. G. Koutsoukos - A Quantum Chemical Study of Doped Aragonite and Comparison with Calcite -- /Areti Kosma, Sonia E. Ulic, Carlos O. Della Vedova and Heinz Oberhammer - Molecular structure and conformations of some thioperoxides RS-OR': experiment and theory -- /P. Ramasami - Gauche and Trans Conformers of 1,2-Dihaloethanes: A Study by ab initio and Density Functional Theory Methods -- /G. Rollmann and P. Entel - Electron Correlation Effects in Small Iron Clusters -- /Peter Schwerdtfeger - The Quest for Absolute Chirality -- /V.F. Sokolov, G.N. Chuev - Efficient Computation of Hydrophobic Interactions Based on Fundamental Measure Treatment -- /Ioannis Thanopulos and Moshe Shapiro - Switching Nucleotide Base Pairs by Coherent Light -- /T. A. Wesolowski - Multi-level Computer Simulations of Condensed Matter Based on Subsystem Formulation of Density Functional Theory -- /D. Xenides, B. R. Randolf and B. M. Rode - On the Structure of Liquid Water: An ab initio QM/MM MD Simulation Study -- /K. Balasubramanian - Preface to the Minisymposium on Mathematical and Computational Approaches to Structure, Dynamics and Biology -- /J. Arsuaga, M. Vazquez, J. Roca, D. W. Sumners - Using DNA Knots To Assay Packing of DNA in Phage Capsids -- /K. Balasubramanian - Relativistic Effects in the Chemistry of very Heavy and super heavy Molecules -- /K. Balasubramanian - Computational and Mathematical Approaches to Clusters, Fullerenes and Proteomes -- /S. C. Basak - Use of Proteomics Based Biodescriptors Versus Chemodescriptors in Predicting Halocarbon Toxicity: An Integrated Approach -- /D. G. Bonchev - Networks - The Universal Language of the Complex World -- /Ramon Carbo-Dorca - Molecular Quantum Similarity Measures in Minkowski Metric Vector Semispaces -- /Laurence E. Fried, M. Riad Manaa and Evan J. Reed - Simulations of Highly Reactive Fluids -- /Richard H. Gee, Naida M. Lacevic, and Larry E. Fried - Molecular Dynamics Simulations of Spinodal-Assisted Polymer Crystallization -- /Haruo Hosoya - Quantum Chemistry Literature Data Base -- /R. Bruce King - The Mathematics of Zeolite-like Possible Carbon and Boron Nitride Allotropes -- /Xiangzhu Li and Josef Paldus - STATE-UNIVERSAL MULTIREFERENCE COUPLED-CLUSTER METHOD USING A GENERAL MODEL SPACE -- /Chandrika J. Moudgal - Applying Computational Methods to Assess the Toxicity of Chemical and Biological Agents that Lack Empirical Data -- /Lionello Pogliani - An Algorithm for the Hydrogen Atoms in Chemical Graphs -- /loan Silaghi-Dumitrescu, Attila Kun, Alex Lupan, andR. Bruce King - Germanium Cluster Polyhedra: A Density Functional Theory Study -- /Masae Takahashi - Prediction of Reaction Pathways and New Properties in Organosilicon Compounds Based on ab initio MO and Density Functional Theory Calculations -- /2nd Symposium on Industrial and Environmental Case Studies - Preface -- /Nicolas Abatzoglou and Maher Boulos - Preliminary Engineering Study for Evaluating the Industrial Feasibility of the Chemical Recycling of PET through Glycolysis -- /E. Dimitriou and I Zacharias - Micro-climatic and Anthropogenic Impacts on the Hydroecological Regime of a Large Freshwater Body -- /Ruben Morales-Menendez, Sheyla Aguilar, Antonio Jr Vallejo, Miguel Ramirez Cadena, Francisco J Cantu Ortiz - Surface Roughness Modelling in High Speed Machining -- /Irma Yolanda Sanchez Chavez, Ruben Morales-Menendez, Sergio Omar Martinez Chapa - Glucose Optimal Control System in Diabetes Treatment -- /D. Benson-Karhi, H. Shore, M. Shacha - Response Modeling Methodology to Model Temperature-Dependency of Vapor Pressure -- /I. V Soboleva, E.M. Koltsova, A. V Jensa - Industrial Case Study of Reaction Kinetics Applied for Continuous Dihydrate -Hemihydrate Method of P205 Production for Low Grade Phosphorites -- /G. Triantafyllou, G. Korres, I. Hoteit, A. Pollani and G. Petihakis - Simultaneous assimilation of physical and biological observations into a coupled ecosystem model using Joint and Dual Kalman filtering -- /Antonio Jr. Vallejo Guevara, Ruben Morales-menendez, Juan A. Nolazco Flores, L. Enrique Sucar Succar, Ciro A. Rodriguez - New Approach to Monitor the Tool Condition in a CNC Machining Center -- /F. A. Batzias, C.G. Siontorou - Odor Fingerprinting/Monitoring within a Processing Industry Environment by Means of Distributed Biosensors - The Case of Oil Refineries -- /F. A. Batzias, C.G. Siontorou - Introducing Chemical Engineering Processes into Optimal Design of Measuring Systems Equipped with Biosensors -- /A. I. Pollani - Modeling Oil Spills in Areas of Complex Topography -- /P. Stathatos, D.K. Sidiras andF.A. Batzias - Co-firing Different Types of Biomass as a Contribution to Households' Energy Independence and Environment Protection at Local Level -- /F. A. Batzias --