The International Conference of Computational Methods in Sciences and Engineering (ICCMSE) is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. The aim of the conference is to bring together computational scientists from several disciplines in order to share methods and ideas. More than 370 extended abstracts have been submitted for consideration for presentation in ICCMSE 2004. From these, 289 extended abstracts have been selected after international peer review by at least two independent reviewers.

This volume brings together selected contributed papers presented at the International Conference of Computational Methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The conference aims to bring together computational scientists from several disciplines in order to share methods and ideas. The ICCMSE is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. It would be perhaps more appropriate to define the ICCMSE as a conference on computational science and its applications to science and engineering. Topics of general interest are: Computational Mathematics, Theoretical Physics and Theoretical Chemistry. Computational Engineering and Mechanics, Computational Biology and Medicine, Computational Geosciences and Meteorology, Computational Economics and Finance, Scientific Computation. High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Numerical Algorithms, Modelling and Simulation of Complex System, Web-based Simulation and Computing, Grid-based Simulation and Computing, Fuzzy Logic, Hybrid Computational Methods, Data Mining, Information Retrieval and Virtual Reality, Reliable Computing, Image Processing, Computational Science and Education etc. More than 800 extended abstracts have been submitted for consideration for presentation in ICCMSE 2005. From these 500 have been selected after international peer review by at least two independent reviewers.

This volume brings together selected contributed papers presented at the International Conference of Computational Methods in Science and Engineering (ICCMSE 2005), held in Greece, 21 aEURO" 26 October 2005. The conference aims to bring together computational scientists from several disciplines in order to share methods and ideas. The ICCMSE is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. It would be perhaps more appropriate to define the ICCMSE as a conference on computational science and its applications to science and engineering. Topics of general interest are: Computational Mathematics, Theoretical Physics and Theoretical Chemistry. Computational Engineering and Mechanics, Computational Biology and Medicine, Computational Geosciences and Meteorology, Computational Economics and Finance, Scientific Computation. High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Numerical Algorithms, Modelling and Simulation of Complex System, Web-based Simulation and Computing, Grid-based Simulation and Computing, Fuzzy Logic, Hybrid Computational Methods, Data Mining, Information Retrieval and Virtual Reality, Reliable Computing, Image Processing, Computational Science and Education etc. More than 800 extended abstracts have been submitted for consideration for presentation in ICCMSE 2005. From these 500 have been selected after international peer review by at least two independent reviewers.

This volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume.

This volume on Clusters brings together contributions from a large number of specialists. A central element for all contributions is the use of advanced computational methodologies and their application to various aspects of structure, reactivity and properties of clusters. The size of clusters varies from a few atoms to nanoparticles. Special emphasis is given to bringing forth new insights on the structure and properties of these systems with an eye towards potential applications in Materials Science. Overal, the volume presents to the readers an amazing wealth of new results. Particular subjects include water clusters, Silicon, Iron, Nickel and Gold clusters, carbon-titanium microclusters and nanoparticles, fullerenes, carbon nanotubes, chiral carbon nanotubes, boron nanoclusters and more.

This volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2005), held in Corinth, Greece, October 2005. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume.

The International Conference of Computational Methods in Sciences and Engineering (ICCMSE) is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. The aim of the conference is to bring together computational scientists from several disciplines in order to share methods and ideas.
More than 370 extended abstracts have been submitted for consideration for presentation in ICCMSE 2004. From these, 289 extended abstracts have been selected after international peer review by at least two independent reviewers.

This handbook is intended to be a guide (a guide for the perplexed) for all scientists active in fields related to the above topic. The range of applications of electric polarizabilities and hyperpolarizabilities has dramatically expanded in recent years. Very active fields where the theory of electric polarizability is of primary importance are as mentioned below. Nonlinear Optics and the search for new materials with potential applications in Molecular Electronics and Optoelectronics - the design of molecules with specific characteristics relies strongly on reliable determinations of the molecular hyperpolarizability. Simulation Studies - in this rapidly expanding field the use of very accurate polarizability and hyperpolarizability values is a key factor to the success of the simulation. Scientists are always seeking reliable data for their studies. The absence of any systematic presentation of such data constitutes a major problem, as readily evidenced in all related publications that have appeared recently in major journals. The handbook will provide recommended values for a very large number of systems of interest. A Database of such values will be an essential part of this endeavour. Spectroscopy - this represents a very wide spectrum of activities relevant to fields that rangefrom Atmospheric Chemistry to Surface Science. The main reason lies in the central importance of the theory of electric polarizability to major tools as Raman spectroscopy. Scientists active in Collision - and Interaction induced Spectroscopy lean heavily on the available polarizability mid hyperpolarizability values for the systems involved in such studies. It should be emphasised that the handbook will not include extensive presentations of theoretical or experimental methods. Such treatments are easily found in specialised textbooks. Emphasis will be given to the presentation of fields of application and the emerging new ideas. The most important part of the handbook will be the critical evaluation of the available data and the systematic presentation of the reliable data for large classes of systems, including atoms and almost all currently of interest molecules, in such a way that they will be readily accessible for potential applications. Primary audience for the work: Scientist at all levels - Researchers, Graduate Students, Undergraduate Students active in a wide spectrum of fields. These fields include Computational Quantum Chemistry, Spectroscopy, Simulation Studies, Molecular Physics. Nonlinear Optics and Materials Science: Secondary Market - the book will contain material relevant to various other fields as Medicinal Chemistry, Environmental Physics and Chemistry, Inorganic Chemistry. Scientists active in these fields are always interested in obtaining accurate polarizability values for use in various applications.