Download or read book The Potential Distribution Theorem and Models of Molecular Solutions written by Tom L. Beck and published by Cambridge University Press. This book was released on 2006-08-31 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: An understanding of statistical thermodynamic molecular theory is fundamental to the appreciation of molecular solutions. This complex subject has been simplified by the authors with down-to-earth presentations of molecular theory. Using the potential distribution theorem (PDT) as the basis, the text provides a discussion of practical theories in conjunction with simulation results. The authors discuss the field in a concise and simple manner, illustrating the text with useful models of solution thermodynamics and numerous exercises. Modern quasi-chemical theories that permit statistical thermodynamic properties to be studied on the basis of electronic structure calculations are given extended development, as is the testing of those theoretical results with ab initio molecular dynamics simulations. The book is intended for students taking up research problems of molecular science in chemistry, chemical engineering, biochemistry, pharmaceutical chemistry, nanotechnology and biotechnology.
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.
Download or read book The Potential Distribution Theorem and Models of Molecular Solutions written by Tom L. Beck and published by . This book was released on 2006 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book was first published in 2006. An understanding of statistical thermodynamic molecular theory is fundamental to the appreciation of molecular solutions. This complex subject has been simplified by the authors with down-to-earth presentations of molecular theory. Using the potential distribution theorem (PDT) as the basis, the text provides a discussion of practical theories in conjunction with simulation results. The authors discuss the field in a concise and simple manner, illustrating the text with useful models of solution thermodynamics and numerous exercises. Modern quasi-chemical.
Download or read book Annual Reports in Computational Chemistry written by Ralph A. Wheeler and published by Newnes. This book was released on 2012-10-16 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry provides 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. 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 provides 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. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists
Download or read book Statistical Mechanics Theory and Molecular Simulation written by Mark E. Tuckerman and published by Oxford University Press. This book was released on 2023-08-02 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: Scientists are increasingly finding themselves engaged in research problems that cross the traditional disciplinary lines of physics, chemistry, biology, materials science, and engineering. Because of its broad scope, statistical mechanics is an essential tool for students and more experienced researchers planning to become active in such an interdisciplinary research environment. Powerful computational methods that are based in statistical mechanics allow complex systems to be studied at an unprecedented level of detail. This book synthesizes the underlying theory of statistical mechanics with the computational techniques and algorithms used to solve real-world problems and provides readers with a solid foundation in topics that reflect the modern landscape of statistical mechanics. Topics covered include detailed reviews of classical and quantum mechanics, in-depth discussions of the equilibrium ensembles and the use of molecular dynamics and Monte Carlo to sample classical and quantum ensemble distributions, Feynman path integrals, classical and quantum linear-response theory, nonequilibrium molecular dynamics, the Langevin and generalized Langevin equations, critical phenomena, techniques for free energy calculations, machine learning models, and the use of these models in statistical mechanics applications. The book is structured such that the theoretical underpinnings of each topic are covered side by side with computational methods used for practical implementation of the theoretical concepts.
Download or read book The Potential Distribution Theorem and Models of Molecular Solutions written by Tom L. Beck and published by . This book was released on 2006 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book was first published in 2006. An understanding of statistical thermodynamic molecular theory is fundamental to the appreciation of molecular solutions. This complex subject has been simplified by the authors with down-to-earth presentations of molecular theory. Using the potential distribution theorem (PDT) as the basis, the text provides a discussion of practical theories in conjunction with simulation results. The authors discuss the field in a concise and simple manner, illustrating the text with useful models of solution thermodynamics and numerous exercises. Modern quasi-chemical.
Download or read book Liquid State Physical Chemistry written by Gijsbertus de With and published by John Wiley & Sons. This book was released on 2013-07-15 with total page 513 pages. Available in PDF, EPUB and Kindle. Book excerpt: For many processes and applications in science and technology a basic knowledge of liquids and solutions is a must. Gaining a better understanding of the behavior and properties of pure liquids and solutions will help to improve many processes and to advance research in many different areas. This book provides a comprehensive, self-contained and integrated survey of this topic and is a must-have for many chemists, chemical engineers and material scientists, ranging from newcomers in the field to more experienced researchers. The author offers a clear, well-structured didactic approach and provides an overview of the most important types of liquids and solutions. Special topics include chemical reactions, surfaces and phase transitions. Suitable both for introductory as well as intermediate level as more advanced parts are clearly marked. Includes also problems and solutions.
Download or read book Stochastic Models Information Theory and Lie Groups Volume 2 written by Gregory S. Chirikjian and published by Springer Science & Business Media. This book was released on 2011-11-16 with total page 461 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique two-volume set presents the subjects of stochastic processes, information theory, and Lie groups in a unified setting, thereby building bridges between fields that are rarely studied by the same people. Unlike the many excellent formal treatments available for each of these subjects individually, the emphasis in both of these volumes is on the use of stochastic, geometric, and group-theoretic concepts in the modeling of physical phenomena. Stochastic Models, Information Theory, and Lie Groups will be of interest to advanced undergraduate and graduate students, researchers, and practitioners working in applied mathematics, the physical sciences, and engineering. Extensive exercises, motivating examples, and real-world applications make the work suitable as a textbook for use in courses that emphasize applied stochastic processes or differential geometry.
Download or read book Organic Electronics written by Stephen R. Forrest and published by Oxford University Press, USA. This book was released on 2020 with total page 1068 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook provides a basic understanding of the principles of the field of organic electronics through to their applications in organic devices. Useful for the student and practitioner, it is both a teaching text and a resource that is a jumping-off point for learning, working and innovating in this rapidly growing field.--Provided by publisher.
Download or read book Statistical Mechanics Theory and Molecular Simulation written by Mark Tuckerman and published by OUP Oxford. This book was released on 2010-02-11 with total page 719 pages. Available in PDF, EPUB and Kindle. Book excerpt: Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications. The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.
Download or read book Theory of Molecular Fluids written by C. G. Gray and published by International Monographs on Ch. This book was released on 1984 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: Existing texts on liquid theory are limited to simple liquids of spherical molecules, but nearly all liquids of practical interest have molecules that are non-spherical, resulting in more diverse phenomena. This text is the first to provide the molecular theory for such liquids, and describes applications to a wide range of physical properties.
Download or read book Computational Chemistry Methods in Structural Biology written by and published by Academic Press. This book was released on 2011-09-13 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. This volume features articles on Computational Chemistry methods in Structural Biology. - Essential resource for protein chemists - This volume features articles on Computational Chemistry methods in Structural Biology
Download or read book Theory of Simple Liquids written by Jean-Pierre Hansen and published by Academic Press. This book was released on 2013-08-12 with total page 637 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive coverage of topics in the theory of classical liquids Widely regarded as the standard text in its field, Theory of Simple Liquids gives an advanced but self-contained account of liquid state theory within the unifying framework provided by classical statistical mechanics. The structure of this revised and updated Fourth Edition is similar to that of the previous one but there are significant shifts in emphasis and much new material has been added. Major changes and Key Features in content include: - Expansion of existing sections on simulation methods, liquid-vapour coexistence, the hierarchical reference theory of criticality, and the dynamics of super-cooled liquids. - New sections on binary fluid mixtures, surface tension, wetting, the asymptotic decay of pair correlations, fluids in porous media, the thermodynamics of glasses, and fluid flow at solid surfaces. - An entirely new chapter on applications to 'soft matter' of a combination of liquid state theory and coarse graining strategies, with sections on polymer solutions and polymer melts, colloidal dispersions, colloid-polymer mixtures, lyotropic liquid crystals, colloidal dynamics, and on clustering and gelation. - Expansion of existing sections on simulation methods, liquid-vapour coexistence, the hierarchian reference of criticality, and the dynamics of super-cooled liquids. - New sections on binary fluid mixtures, surface tension, wetting, the asymptotic decay of pair correlations, fluids in porous media, the thermodynamics of glasses, and fluid flow at solid surfaces. - An entirely new chapter on applications to 'soft matter' of a combination of liquid state theory and coarse graining strategies, with sections on polymer solutions and polymer melts, colloidal dispersions, colloid-polymer mixtures, lyotropic liquid crystals, colloidal dynamics, and on clustering and gelation.
Download or read book Manual For Theoretical Chemistry written by Dmitry Matyushov and published by World Scientific. This book was released on 2020-12-23 with total page 373 pages. Available in PDF, EPUB and Kindle. Book excerpt: This study guide aims at explaining theoretical concepts encountered by practitioners applying theory to molecular science. This is a collection of short chapters, a manual, attempting to walk the reader through two types of topics: (i) those that are usually covered by standard texts but are difficult to grasp and (ii) topics not usually covered, but are essential for successful theoretical research. The main focus is on the latter. The philosophy of this book is not to cover a complete theory, but instead to provide a set of simple study cases helping to illustrate main concepts. The focus is on simplicity. Each section is made deliberately short, to enable the reader to easily grasp the contents. Sections are collated in themed chapters, and the advantage is that each section can be studied separately, as an introduction to more in-depth studies. Topics covered are related to elasticity, electrostatics, molecular dynamics and molecular spectroscopy, which form the foundation for many presently active research areas such as molecular biophysics and soft matter physics. The notes provide a uniform approach to all these areas, helping the reader to grasp the basic concepts from a common set of theoretical tools.
Download or read book Harmonic Analysis for Engineers and Applied Scientists written by Gregory S. Chirikjian and published by Courier Dover Publications. This book was released on 2016-07-20 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although the Fourier transform is among engineering's most widely used mathematical tools, few engineers realize that the extension of harmonic analysis to functions on groups holds great potential for solving problems in robotics, image analysis, mechanics, and other areas. This self-contained approach, geared toward readers with a standard background in engineering mathematics, explores the widest possible range of applications to fields such as robotics, mechanics, tomography, sensor calibration, estimation and control, liquid crystal analysis, and conformational statistics of macromolecules. Harmonic analysis is explored in terms of particular Lie groups, and the text deals with only a limited number of proofs, focusing instead on specific applications and fundamental mathematical results. Forming a bridge between pure mathematics and the challenges of modern engineering, this updated and expanded volume offers a concrete, accessible treatment that places the general theory in the context of specific groups.
Download or read book Solving the Schr dinger Equation written by Paul L. A. Popelier and published by World Scientific. This book was released on 2011 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Schrdinger equation is the master equation of quantum chemistry. The founders of quantum mechanics realised how this equation underpins essentially the whole of chemistry. However, they recognised that its exact application was much too complicated to be solvable at the time. More than two generations of researchers were left to work out how to achieve this ambitious goal for molecular systems of ever-increasing size. This book focuses on non-mainstream methods to solve the molecular electronic Schrdinger equation. Each method is based on a set of core ideas and this volume aims to explain these ideas clearly so that they become more accessible. By bringing together these non-standard methods, the book intends to inspire graduate students, postdoctoral researchers and academics to think of novel approaches. Is there a method out there that we have not thought of yet? Can we design a new method that combines the best of all worlds?
Download or read book Concepts and Methods in Modern Theoretical Chemistry Two Volume Set written by Swapan Kumar Ghosh and published by CRC Press. This book was released on 2020-06-16 with total page 856 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concepts and Methods in Modern Theoretical Chemistry, Two-Volume Set focuses on the structure and dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, the two books offer chapters written by experts in their fields. They enable readers to learn how concepts from ab initio quantum chemistry, density functio
