Handbook of Materials Modeling

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Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Protein Simulations

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Publisher : Elsevier
ISBN 13 : 0080493785
Total Pages : 477 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Protein Simulations by : Valerie Daggett

Download or read book Protein Simulations written by Valerie Daggett and published by Elsevier. This book was released on 2003-11-26 with total page 477 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations

Frontiers of Molecular Spectroscopy

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Publisher : Elsevier
ISBN 13 : 0080932371
Total Pages : 741 pages
Book Rating : 4.0/5 (89 download)

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Book Synopsis Frontiers of Molecular Spectroscopy by : Jaan Laane

Download or read book Frontiers of Molecular Spectroscopy written by Jaan Laane and published by Elsevier. This book was released on 2011-08-11 with total page 741 pages. Available in PDF, EPUB and Kindle. Book excerpt: Much of what we know about atoms, molecules, and the nature of matter has been obtained using spectroscopy over the last one hundred years or so. In this book we have collected together twenty chapters by eminent scientists from around the world to describe their work at the cutting edge of molecular spectroscopy. These chapters describe new methodology and applications, instrumental developments, and theory which is taking spectroscopy into new frontiers. The range of topics is broad. Lasers are utilized in much of the research, but their applications range from sub-femtosecond spectroscopy to the study of viruses and also to the investigation of art and archeological artifacts. Three chapters discuss work on biological systems and three others represent laser physics. The recent advances in cavity ringdown spectroscopy (CRDS), surface enhanced Raman spectroscopy (SERS), two-dimensional correlation spectroscopy (2D-COS), and microwave techniques are all covered. Chapters on electronic excited states, molecular dynamics, symmetry applications, and neutron scattering are also included and demonstrate the wide utility of spectroscopic techniques. - Provides comprehensive coverage of present spectroscopic investigations - Features 20 chapters written by leading researchers in the field - Covers the important role of molecular spectroscopy in research concerned with chemistry, physics, and biology

Molecular Simulations

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Publisher : John Wiley & Sons
ISBN 13 : 3527341056
Total Pages : 342 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Molecular Simulations by : Saman Alavi

Download or read book Molecular Simulations written by Saman Alavi and published by John Wiley & Sons. This book was released on 2020-06-29 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.

Free Energy Calculations

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Publisher : Springer Science & Business Media
ISBN 13 : 3540384472
Total Pages : 528 pages
Book Rating : 4.5/5 (43 download)

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Book Synopsis Free Energy Calculations by : Christophe Chipot

Download or read book Free Energy Calculations written by Christophe Chipot and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.

The Structure and Properties of Water

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Publisher : Oxford University Press, USA
ISBN 13 : 0198570260
Total Pages : 315 pages
Book Rating : 4.1/5 (985 download)

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Book Synopsis The Structure and Properties of Water by : D Eisenberg

Download or read book The Structure and Properties of Water written by D Eisenberg and published by Oxford University Press, USA. This book was released on 2005-10-20 with total page 315 pages. Available in PDF, EPUB and Kindle. Book excerpt: The authors have correlated many experimental observations and theoretical discussions from the scientific literature on water. Topics covered include the water molecule and forces between water molecules; the thermodynamic properties of steam; the structures of the ices; the thermodynamic, electrical, spectroscopic, and transport properties of the ices and of liquid water; hydrogen bonding in ice and water; and models for liquid water. The main emphasis of the book is on relatingthe properties of ice and water to their structures. Some background material in physical chemistry has been included in order to ensure that the material is accessible to readers in fields such as biology, biochemistry, and geology, as well as to chemists and physicists.

Molecular Simulations and Biomembranes

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Publisher : Royal Society of Chemistry
ISBN 13 : 1849732159
Total Pages : 331 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Molecular Simulations and Biomembranes by : Mark S P Sansom

Download or read book Molecular Simulations and Biomembranes written by Mark S P Sansom and published by Royal Society of Chemistry. This book was released on 2010-08-01 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: The need for information in the understanding of membrane systems has been caused by three things - an increase in computer power; methodological developments and the recent expansion in the number of researchers working on it worldwide. However, there has been no up-to-date book that covers the application of simulation methods to membrane systems directly and this book fills an important void in the market. It provides a much needed update on the current methods and applications as well as highlighting recent advances in the way computer simulation can be applied to the field of membranes and membrane proteins. The objectives are to show how simulation methods can provide an important contribution to the understanding of these systems. The scope of the book is such that it covers simulation of membranes and membrane proteins, but also covers the more recent methodological developments such as coarse-grained molecular dynamics and multiscale approaches in systems biology. Applications embrace a range of biological processes including ion channel and transport proteins. The book is wide ranging with broad coverage and a strong coupling to experimental results wherever possible, including colour illustrations to highlight particular aspects of molecular structure. With an internationally respected list of authors, its publication is timely and it will prove indispensable to a large scientific readership.

Molecular Dynamics Simulation

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Publisher : Academic Press
ISBN 13 : 0128166169
Total Pages : 375 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Molecular Dynamics Simulation by : Kun Zhou

Download or read book Molecular Dynamics Simulation written by Kun Zhou and published by Academic Press. This book was released on 2022-02-10 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches. The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented. The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance. - Provides a comprehensive overview of the underlying theories of molecular dynamics (MD) simulation - Presents application-based examples pertaining to a broad range of mechanical, thermal, and mass transport problems - Explores innovative modeling techniques for simulating typical nanomaterials and nanostructures and for characterizing crystalline, amorphous, and liquid systems

The Art of Molecular Dynamics Simulation

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Publisher : Cambridge University Press
ISBN 13 : 9780521825689
Total Pages : 568 pages
Book Rating : 4.8/5 (256 download)

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Book Synopsis The Art of Molecular Dynamics Simulation by : D. C. Rapaport

Download or read book The Art of Molecular Dynamics Simulation written by D. C. Rapaport and published by Cambridge University Press. This book was released on 2004-04 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.

The Physical Basis of Chemistry

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Publisher : Elsevier
ISBN 13 : 1483293688
Total Pages : 183 pages
Book Rating : 4.4/5 (832 download)

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Book Synopsis The Physical Basis of Chemistry by : Warren S. Warren

Download or read book The Physical Basis of Chemistry written by Warren S. Warren and published by Elsevier. This book was released on 2013-10-22 with total page 183 pages. Available in PDF, EPUB and Kindle. Book excerpt: If the descriptive text youre using for teaching general chemistry seems to lack sufficient mathematics and physics to make the results of its presentation of classical mechanics, molecular structure, and statisticsunderstandable, youre not alone. Written to provide supplemental and mathematically challenging topics for the advanced lower-division undergraduate chemistry course, or the non-major, junior-level physical chemistry course, The Physical Basis of Chemistry will offer your students an opportunity to explore quantum mechanics, the Boltzmann distribution, and spectroscopy in a refreshingly compelling way.Posed and answered are questions concerning everyday phenomena: How can two discharging shotguns and two stereo speakers be used to contrast particles and waves? Why does a collision between one atom of gas and the wall of its container transfer momentum but not much energy? How does a microwave oven work? Why does carbon dioxide production heat the earth? Why are leaves green, water blue, and how do the eyes detect the difference? Unlike other texts on this subject, however, The Physical Basis of Chemistry deals directly with the substance of these questions, avoiding the use of predigested material more appropriate for memorization exercises than for actual concrete learning. The only prerequisite is first-semester calculus, or familiarity withderivatives of one variable.Provides a concise, logical introduction to physical chemistryFeatures carefully worked-out sample problems at the end of each chapterIncludes more detailed and clearly explained coverage of quantum mechanics and statistics than found in other textsAvailable in an affordable paperback editionDesigned specifically as a supplementary text for advanced/honors chemistry coursesUses SI units throughout

Computational Approaches for Studying Enzyme Mechanism Part A

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Publisher : Academic Press
ISBN 13 : 0128053631
Total Pages : 560 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Computational Approaches for Studying Enzyme Mechanism Part A by :

Download or read book Computational Approaches for Studying Enzyme Mechanism Part A written by and published by Academic Press. This book was released on 2016-08-04 with total page 560 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Approaches for Studying Enzyme Mechanism Part A, is the first of two volumes in the Methods in Enzymology series, focusses on computational approaches for studying enzyme mechanism. The serial achieves the critically acclaimed gold standard of laboratory practices and remains one of the most highly respected publications in the molecular biosciences. Each volume is eagerly awaited, frequently consulted, and praised by researchers and reviewers alike. Now with over 550 volumes, the series remains a prominent and essential publication for researchers in all fields of life sciences and biotechnology, including biochemistry, chemical biology, microbiology, synthetic biology, cancer research, and genetics to name a few. - Focuses on computational approaches for studying enzyme mechanism - Continues the legacy of this premier serial with quality chapters authored by leaders in the field - Covers research methods in intermediate filament associated proteins, and contains sections on such topics as lamin-associated proteins, intermediate filament-associated proteins and plakin, and other cytoskeletal cross-linkers

Molecular Materials with Specific Interactions - Modeling and Design

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Publisher : Springer Science & Business Media
ISBN 13 : 140205372X
Total Pages : 597 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Molecular Materials with Specific Interactions - Modeling and Design by : W. Andrzej Sokalski

Download or read book Molecular Materials with Specific Interactions - Modeling and Design written by W. Andrzej Sokalski and published by Springer Science & Business Media. This book was released on 2007-05-06 with total page 597 pages. Available in PDF, EPUB and Kindle. Book excerpt: Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

Multiscale Molecular Methods in Applied Chemistry

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Publisher : Springer
ISBN 13 : 364224968X
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. This book was released on 2011-10-25 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.-

Molecular Simulation Methods for Predicting Polymer Properties

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Publisher : John Wiley & Sons
ISBN 13 : 0471464813
Total Pages : 325 pages
Book Rating : 4.4/5 (714 download)

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Book Synopsis Molecular Simulation Methods for Predicting Polymer Properties by : Vassilios Galiatsatos

Download or read book Molecular Simulation Methods for Predicting Polymer Properties written by Vassilios Galiatsatos and published by John Wiley & Sons. This book was released on 2005-02-03 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: Among the thousands of synthesized polymers, new polymeric substances and materials with new, often unusual, properties often arise. Consequently, this presents a problem in determining the physical properties of polymers, and thus makes it difficult to ascertain how to synthesize polymers with desired properties. This book discusses what molecular modelling can do to predict the properties of realistic polymer systems. Organized by property, each chapter will address the methods one may use to study the particular system. * Focuses on polymer properties rather than methods, making it more accessible to the average scientist/engineer * All important polymers will be covered, such as amorphous polymers, semicrystalline polymers, elastomers, emulsions, polymer interfaces and surfaces * Chapters contributed by experts in the field * Discusses current commercial software used in molecular simulation

Complex Plasmas

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Publisher : Springer Science & Business Media
ISBN 13 : 3319054376
Total Pages : 495 pages
Book Rating : 4.3/5 (19 download)

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Book Synopsis Complex Plasmas by : Michael Bonitz

Download or read book Complex Plasmas written by Michael Bonitz and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 495 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides the reader with an introduction to the physics of complex plasmas, a discussion of the specific scientific and technical challenges they present and an overview of their potential technological applications. Complex plasmas differ from conventional high-temperature plasmas in several ways: they may contain additional species, including nano meter- to micrometer-sized particles, negative ions, molecules and radicals and they may exhibit strong correlations or quantum effects. This book introduces the classical and quantum mechanical approaches used to describe and simulate complex plasmas. It also covers some key experimental techniques used in the analysis of these plasmas, including calorimetric probe methods, IR absorption techniques and X-ray absorption spectroscopy. The final part of the book reviews the emerging applications of microcavity and microchannel plasmas, the synthesis and assembly of nanomaterials through plasma electrochemistry, the large-scale generation of ozone using microplasmas and novel applications of atmospheric-pressure non-thermal plasmas in dentistry. Going beyond the scope of traditional plasma texts, the presentation is very well suited for senior undergraduate, graduate students and postdoctoral researchers specializing in plasma physics.

Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning

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Publisher : Frontiers Media SA
ISBN 13 : 2832515126
Total Pages : 179 pages
Book Rating : 4.8/5 (325 download)

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Book Synopsis Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning by : Yinglong Miao

Download or read book Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning written by Yinglong Miao and published by Frontiers Media SA. This book was released on 2023-02-24 with total page 179 pages. Available in PDF, EPUB and Kindle. Book excerpt:

The Langevin and Generalised Langevin Approach to the Dynamics of Atomic, Polymeric and Colloidal Systems

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Publisher : Elsevier
ISBN 13 : 008046792X
Total Pages : 321 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis The Langevin and Generalised Langevin Approach to the Dynamics of Atomic, Polymeric and Colloidal Systems by : Ian Snook

Download or read book The Langevin and Generalised Langevin Approach to the Dynamics of Atomic, Polymeric and Colloidal Systems written by Ian Snook and published by Elsevier. This book was released on 2006-12-11 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Langevin and Generalised Langevin Approach To The Dynamics Of Atomic, Polymeric And Colloidal Systems is concerned with the description of aspects of the theory and use of so-called random processes to describe the properties of atomic, polymeric and colloidal systems in terms of the dynamics of the particles in the system. It provides derivations of the basic equations, the development of numerical schemes to solve them on computers and gives illustrations of application to typical systems.Extensive appendices are given to enable the reader to carry out computations to illustrate many of the points made in the main body of the book.* Starts from fundamental equations* Gives up-to-date illustration of the application of these techniques to typical systems of interest* Contains extensive appendices including derivations, equations to be used in practice and elementary computer codes