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

ISBN-13: 9781138412910 / Angielski / Twarda / 2020

Theodore Simos; George Maroulis

Opis

Brings together selected papers presented at the International Conference of Computational Methods in Science and Engineering (ICCMSE 2005). This work regroups original contributions from the fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and the branches of Engineering.

Spis treści

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 --

O autorze

Simos, Theodore