Explicitly Correlated Wave Functions In Chemistry And Physics

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Explicitly Correlated Wave Functions in Chemistry and Physics

Author : J. Rychlewski
Publisher : Springer Science & Business Media
ISBN 13 : 9401703132
Total Pages : 573 pages
Book Rating : 4.4/5 (17 download)

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Book Synopsis Explicitly Correlated Wave Functions in Chemistry and Physics by : J. Rychlewski

Download or read book Explicitly Correlated Wave Functions in Chemistry and Physics written by J. Rychlewski and published by Springer Science & Business Media. This book was released on 2013-03-14 with total page 573 pages. Available in PDF, EPUB and Kindle. Book excerpt: Explicitly Correlated Wave Functions in Chemistry and Physics is the first book devoted entirely to explicitly correlated wave functions and their theory and applications in chemistry and molecular and atomic physics. Explicitly correlated wave functions are functions that depend explicitly on interelectronic distance. The book covers a wide range of methods based on explicitly correlated functions written by leaders in the field, including Kutzelnigg, Jeziorski, Szalewicz, Klopper and Noga. The book begins with a chapter on the theory of electron correlation and then the following three chapters describe different types of functions that can be used to solve the electronic Schrödinger equation for atoms and molecules. The book goes on to discuss the effects that go beyond the Born-Oppenheimer approximation, theory of relativistic effects, solution of the Dirac-Colomb equation, and relativistic correction using ECG functions. The last part of the book reviews applications of EC functions to calculate atomic and molecular properties and to study positronic systems, resonance states of atoms and nuclear dynamics of the hydrogen molecular ion.

Annual Reports in Computational Chemistry

Author : Ralph A. Wheeler
Publisher : Elsevier
ISBN 13 : 0080888674
Total Pages : 211 pages
Book Rating : 4.0/5 (88 download)

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Book Synopsis Annual Reports in Computational Chemistry by : Ralph A. Wheeler

Download or read book Annual Reports in Computational Chemistry written by Ralph A. Wheeler and published by Elsevier. This book was released on 2009-09-03 with total page 211 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a "must" for researchers and students wishing to stay up-to-date on current developments in computational chemistry.* Broad coverage of computational chemistry and up-to-date information * Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Polish Quantum Chemistry from Kołos to Now

Author : Monika Musial
Publisher : Elsevier
ISBN 13 : 0443185956
Total Pages : 438 pages
Book Rating : 4.4/5 (431 download)

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Book Synopsis Polish Quantum Chemistry from Kołos to Now by : Monika Musial

Download or read book Polish Quantum Chemistry from Kołos to Now written by Monika Musial and published by Elsevier. This book was released on 2023-06-05 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more. - Updates on the latest developments and performance of SAPT - Presents key theory and applications of high precision calculations for few electron systems - Includes discussions on the development and applications of the DFT approach

Handbook of High-resolution Spectroscopy

Author : Martin Quack
Publisher : John Wiley & Sons
ISBN 13 : 0470066539
Total Pages : 2236 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis Handbook of High-resolution Spectroscopy by : Martin Quack

Download or read book Handbook of High-resolution Spectroscopy written by Martin Quack and published by John Wiley & Sons. This book was released on 2011-09-26 with total page 2236 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of High-Resolution Spectroscopy has been considerably extended and even redefined in some areas. Combining the knowledge of spectroscopy, laser technology, chemical computation, and experiments, Handbook of High-Resolution Spectroscopy provides a comprehensive survey of the whole field as it presents itself today, with emphasis on the recent developments. This essential handbook for advanced research students, graduate students, and researchers takes a systematic approach through the range of wavelengths and includes the latest advances in experiment and theory that will help and guide future applications. The first comprehensive survey in high-resolution molecular spectroscopy for over 15 years Brings together the knowledge of spectroscopy, laser technology, chemical computation and experiments Brings the reader up-to-date with the many advances that have been made in recent times Takes the reader through the range of wavelengths, covering all possible techniques such as Microwave Spectroscopy, Infrared Spectroscopy, Raman Spectroscopy, VIS, UV and VUV Combines theoretical, computational and experimental aspects Has numerous applications in a wide range of scientific domains Edited by two leaders in this field Provides an overview of rotational, vibration, electronic and photoelectron spectroscopy Volume 1 - Introduction: Fundamentals of Molecular Spectroscopy Volume 2 - High-Resolution Molecular Spectroscopy: Methods and Results Volume 3 - Special Methods & Applications

New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes

Author :
Publisher : Academic Press
ISBN 13 : 0128235470
Total Pages : 354 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes by :

Download or read book New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes written by and published by Academic Press. This book was released on 2021-09-28 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology - Features detailed reviews written by leading international researchers

Annual reports in computational chemistry. 2

Author : [Anonymus AC06579881]
Publisher : Elsevier
ISBN 13 : 0444528792
Total Pages : 347 pages
Book Rating : 4.4/5 (445 download)

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Book Synopsis Annual reports in computational chemistry. 2 by : [Anonymus AC06579881]

Download or read book Annual reports in computational chemistry. 2 written by [Anonymus AC06579881] and published by Elsevier. This book was released on 2005 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Multiscale Molecular Methods in Applied Chemistry

Author : Barbara Kirchner
Publisher : Springer Science & Business Media
ISBN 13 : 3642249671
Total Pages : 333 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Multiscale Molecular Methods in Applied Chemistry by : Barbara Kirchner

Download or read book Multiscale Molecular Methods in Applied Chemistry written by Barbara Kirchner and published by Springer Science & Business Media. This book was released on 2012-01-25 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-

Annual Reports in Computational Chemistry

Author : David Spellmeyer
Publisher : Elsevier
ISBN 13 : 0080465420
Total Pages : 347 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Annual Reports in Computational Chemistry by : David Spellmeyer

Download or read book Annual Reports in Computational Chemistry written by David Spellmeyer and published by Elsevier. This book was released on 2006-11-06 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry.* Broad coverage of computational chemistry and up-to-date information * The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Chemical Physics and Quantum Chemistry

Author :
Publisher : Academic Press
ISBN 13 : 0128197587
Total Pages : 350 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Chemical Physics and Quantum Chemistry by :

Download or read book Chemical Physics and Quantum Chemistry written by and published by Academic Press. This book was released on 2020-09-18 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology - Features detailed reviews written by leading international researchers - Topics include: New advances in Quantum Chemical Physics; Original theory and a contemporary overview of the field of Theoretical Chemical Physics; State-of-the-Art calculations in Theoretical Chemistry

Advanced Topics in Theoretical Chemical Physics

Author : J. Maruani
Publisher : Springer Science & Business Media
ISBN 13 : 9401706352
Total Pages : 528 pages
Book Rating : 4.4/5 (17 download)

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Book Synopsis Advanced Topics in Theoretical Chemical Physics by : J. Maruani

Download or read book Advanced Topics in Theoretical Chemical Physics written by J. Maruani and published by Springer Science & Business Media. This book was released on 2013-11-27 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced Topics in Theoretical Chemical Physics is a collection of 20 selected papers from the scientific presentations of the Fourth Congress of the International Society for Theoretical Chemical Physics (ISTCP) held at Marly-le-Roi, France, in July 2002. Advanced Topics in Theoretical Chemical Physics encompasses a broad spectrum in which scientists place special emphasis on theoretical methods in chemistry and physics. The chapters in the book are divided into five sections: I: Advances Chemical Thermodynamics II: Electronic Structure of Molecular Systems III: Molecular Interaction and Dynamics IV: Condensed Matter V: Playing with Numbers This book is an invaluable resource for all academics and researchers interested in theoretical, quantum or statistical, chemical physics or physical chemistry. It presents a selection of some of the most advanced methods, results and insights in this exciting area.

Topics in the Theory of Chemical and Physical Systems

Author : Jean Maruani
Publisher : Springer Science & Business Media
ISBN 13 : 1402054602
Total Pages : 301 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Topics in the Theory of Chemical and Physical Systems by : Jean Maruani

Download or read book Topics in the Theory of Chemical and Physical Systems written by Jean Maruani and published by Springer Science & Business Media. This book was released on 2007-04-03 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains a selection of papers presented at the 10th European Workshop on Quantum Systems in Chemistry and Physics, held in Tunisia, from September 1st to 7th, 2005. The workshop’s aim was to bring together chemists and physicists with a common interest in the quantum-mechanical many-body problem. The volume offers unique insights into the fields of quantum chemical methods, molecular structure and spectroscopy, complexes and clusters.

Recent Advances in the Theory of Chemical and Physical Systems

Author : Jean-Pierre Julien
Publisher : Springer Science & Business Media
ISBN 13 : 140204528X
Total Pages : 586 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Recent Advances in the Theory of Chemical and Physical Systems by : Jean-Pierre Julien

Download or read book Recent Advances in the Theory of Chemical and Physical Systems written by Jean-Pierre Julien and published by Springer Science & Business Media. This book was released on 2006-05-05 with total page 586 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in the Theory of Chemical and Physical Systems is a collection of 26 selected papers from the scientific presentations made at the 9th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX) held at Les Houches, France, in September 2004. This volume encompasses a spectrum of developing topics in which scientists place special emphasis on theoretical methods in the study of chemical and physical properties of various systems: Quantum Chemical Methods (including CC and DFT for excited states) Relativistic and Heavy-Element Systems (including radiative and nuclear effects)Complexes and Clusters (including metal complexes and clusters) Complex Systems (including quasicrystals, nanotubes and proteins).

Ideas of Quantum Chemistry

Author : Lucjan Piela
Publisher : Elsevier
ISBN 13 : 0080466761
Total Pages : 1122 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela

Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet.* Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics

Perspectives on Structure and Mechanism in Organic Chemistry

Author : Felix A. Carroll
Publisher : John Wiley & Sons
ISBN 13 : 1119808618
Total Pages : 869 pages
Book Rating : 4.1/5 (198 download)

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Book Synopsis Perspectives on Structure and Mechanism in Organic Chemistry by : Felix A. Carroll

Download or read book Perspectives on Structure and Mechanism in Organic Chemistry written by Felix A. Carroll and published by John Wiley & Sons. This book was released on 2023-05-09 with total page 869 pages. Available in PDF, EPUB and Kindle. Book excerpt: PERSPECTIVES ON STRUCTURE AND MECHANISM IN ORGANIC CHEMISTRY “Beyond the basics” physical organic chemistry textbook, written for advanced undergraduates and beginning graduate students Based on the author’s first-hand classroom experience, Perspectives on Structure and Mechanism in Organic Chemistry uses complementary conceptual models to give new perspectives on the structures and reactions of organic compounds, with the overarching goal of helping students think beyond the simple models of introductory organic chemistry courses. Through this approach, the text better prepares readers to develop new ideas in the future. In the 3rd Edition, the author thoroughly updates the topics covered and reorders the contents to introduce computational chemistry earlier and to provide a more natural flow of topics, proceeding from substitution, to elimination, to addition. About 20% of the 438 problems have been either replaced or updated, with answers available in the companion solutions manual. To remind students of the human aspect of science, the text uses the names of investigators throughout the text and references material to original (or accessible secondary or tertiary) literature as a guide for students interested in further reading. Sample topics covered in Perspectives on Structure and Mechanism in Organic Chemistry include: Fundamental concepts of organic chemistry, covering atoms and molecules, heats of formation and reaction, bonding models, and double bonds Density functional theory, quantum theory of atoms in molecules, Marcus Theory, and molecular simulations Asymmetric induction in nucleophilic additions to carbonyl compounds and dynamic effects on reaction pathways Reactive intermediates, covering reaction coordinate diagrams, radicals, carbenes, carbocations, and carbanions Methods of studying organic reactions, including applications of kinetics in studying reaction mechanisms and Arrhenius theory and transition state theory A comprehensive yet accessible reference on the subject, Perspectives on Structure and Mechanism in Organic Chemistry is an excellent learning resource for students of organic chemistry, medicine, and biochemistry. The text is ideal as a primary text for courses entitled Advanced Organic Chemistry at the upper undergraduate and graduate levels.

The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State

Author : N.I. Gidopoulos
Publisher : Springer Science & Business Media
ISBN 13 : 9781402017933
Total Pages : 256 pages
Book Rating : 4.0/5 (179 download)

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Book Synopsis The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State by : N.I. Gidopoulos

Download or read book The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State written by N.I. Gidopoulos and published by Springer Science & Business Media. This book was released on 2003-11-30 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.

Quantum Systems in Physics, Chemistry, and Biology

Author : Alia Tadjer
Publisher : Springer
ISBN 13 : 3319502557
Total Pages : 469 pages
Book Rating : 4.3/5 (195 download)

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Book Synopsis Quantum Systems in Physics, Chemistry, and Biology by : Alia Tadjer

Download or read book Quantum Systems in Physics, Chemistry, and Biology written by Alia Tadjer and published by Springer. This book was released on 2017-05-30 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews the most significant developments in quantum methodology applied to a broad variety of problems in chemistry, physics, and biology. In particular, it discusses atomic and molecular structure, dynamics and spectroscopy as well as applications of quantum theory to biological and condensed matter systems. The volume contains twenty-four selected, peer-reviewed contributions based on the presentations given at the Twentieth International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XX), held in Varna, Bulgaria, in September 2015. It is divided into five sections containing the most relevant papers written by leading experts in the fields. This book will appeal to advanced graduate students, researchers, and academics involved in theoretical, quantum or statistical and computational chemical physics and physical chemistry.

eScience on Distributed Computing Infrastructure

Author : Marian Bubak
Publisher : Springer
ISBN 13 : 3319108948
Total Pages : 547 pages
Book Rating : 4.3/5 (191 download)

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Book Synopsis eScience on Distributed Computing Infrastructure by : Marian Bubak

Download or read book eScience on Distributed Computing Infrastructure written by Marian Bubak and published by Springer. This book was released on 2014-08-25 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: To help researchers from different areas of science understand and unlock the potential of the Polish Grid Infrastructure and to define their requirements and expectations, the following 13 pilot communities have been organized and involved in the PLGrid Plus project: Acoustics, AstroGrid-PL, Bioinformatics, Ecology, Energy Sector, Health Sciences, HEPGrid, Life Science, Materials, Metallurgy, Nanotechnologies, Quantum Chemistry and Molecular Physics, and SynchroGrid. The book describes the experience and scientific results achieved by the project partners. Chapters 1 to 8 provide a general overview of research and development activities in the framework of the project with emphasis on services for different scientific areas and an update on the status of the PL-Grid infrastructure, describing new developments in security and middleware. Chapters 9 to 13 discuss new environments and services which may be applied by all scientific communities. Chapters 14 to 36 present how the PLGrid Plus environments, tools and services are used in advanced domain specific computer simulations; these chapters present computational models, new algorithms, and ways in which they are implemented. The book also provides a glossary of terms and concepts. This book may serve as a resource for researchers, developers and system administrators working on efficient exploitation of available e-infrastructures, promoting collaboration and exchange of ideas in the process of constructing a common European e-infrastructure.