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Foundations Of The Molecular Theory Scholars Choice Edition
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Book Synopsis Theoretical Foundations of Molecular Magnetism by : Roman Boča
Download or read book Theoretical Foundations of Molecular Magnetism written by Roman Boča and published by Elsevier. This book was released on 1999-09-29 with total page 889 pages. Available in PDF, EPUB and Kindle. Book excerpt: Magnetochemistry is a highly interdisciplinary field that attracts the interest of chemists, physicists and material scientists. Although the general strategy of theoretical molecular magnetism has been in place for decades, its performance for extended systems of interacting magnetic units can be very complicated. Professor Boca's book treats the "mosaic" of the theoretical approaches currently used in the field. This book presents a review of the theoretical concepts of molecular magnetism. The first chapter of the book recapitulates the necessary mathematical background. An overview of macroscopic magnetic properties is then presented. Formulation of magnetic parameters and methods of their calculation are given, followed by a brief summary of magnetic behaviour. The core of the book deals with the temperature dependence of magnetic susceptibility for mononuclear complexes, dimers, and exchange-coupled clusters.This book will be particularly useful for those scientists and students working in the field of molecular magnetism who need to refer to a complete and systematic treatment of the mathematics of magneto-chemical theory.
Book Synopsis Statistical Mechanics: Theory and Molecular Simulation by : Mark Tuckerman
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.
Book Synopsis Foundations of Molecular Modeling and Simulation by : Edward J. Maginn
Download or read book Foundations of Molecular Modeling and Simulation written by Edward J. Maginn and published by Springer Nature. This book was released on 2021-03-25 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.
Book Synopsis Nonlinear Polymer Rheology by : Shi-Qing Wang
Download or read book Nonlinear Polymer Rheology written by Shi-Qing Wang and published by John Wiley & Sons. This book was released on 2018-02-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: Integrating latest research results and characterization techniques, this book helps readers understand and apply fundamental principles in nonlinear polymer rheology. The author connects the basic theoretical framework with practical polymer processing, which aids practicing scientists and engineers to go beyond the existing knowledge and explore new applications. Although it is not written as a textbook, the content can be used in an upper undergraduate and first year graduate course on polymer rheology. • Describes the emerging phenomena and associated conceptual understanding in the field of nonlinear polymer rheology • Incorporates details on latest experimental discoveries and provides new methodology for research in polymer rheology • Integrates latest research results and new characterization techniques like particle tracking velocimetric method • Focuses on the issues concerning the conceptual and phenomenological foundations for polymer rheology • Has a companion website for readers to access with videos complementing the content within several chapters
Book Synopsis Molecular Electronic-Structure Theory by : Trygve Helgaker
Download or read book Molecular Electronic-Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Book Synopsis Methods of Electronic Structure Theory by : Henry F. Schaefer
Download or read book Methods of Electronic Structure Theory written by Henry F. Schaefer and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
Book Synopsis Theory and Reality by : Peter Godfrey-Smith
Download or read book Theory and Reality written by Peter Godfrey-Smith and published by University of Chicago Press. This book was released on 2021-07-16 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: How does science work? Does it tell us what the world is “really” like? What makes it different from other ways of understanding the universe? In Theory and Reality, Peter Godfrey-Smith addresses these questions by taking the reader on a grand tour of more than a hundred years of debate about science. The result is a completely accessible introduction to the main themes of the philosophy of science. Examples and asides engage the beginning student, a glossary of terms explains key concepts, and suggestions for further reading are included at the end of each chapter. Like no other text in this field, Theory and Reality combines a survey of recent history of the philosophy of science with current key debates that any beginning scholar or critical reader can follow. The second edition is thoroughly updated and expanded by the author with a new chapter on truth, simplicity, and models in science.
Book Synopsis Relativistic Quantum Chemistry by : Markus Reiher
Download or read book Relativistic Quantum Chemistry written by Markus Reiher and published by John Wiley & Sons. This book was released on 2009-05-13 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.
Book Synopsis The VSEPR Model of Molecular Geometry by : Ronald J Gillespie
Download or read book The VSEPR Model of Molecular Geometry written by Ronald J Gillespie and published by Courier Corporation. This book was released on 2013-03-21 with total page 274 pages. Available in PDF, EPUB and Kindle. Book excerpt: Valence Shell Electron Pair Repulsion (VSEPR) theory is a simple technique for predicting the geometry of atomic centers in small molecules and molecular ions. This authoritative reference was written by Istvan Hartiggai and the developer of VSEPR theory, Ronald J. Gillespie. In addition to its value as a text for courses in molecular geometry and chemistry, it constitutes a classic reference for professionals. Starting with coverage of the broader aspects of VSEPR, this volume narrows its focus to a succinct survey of the methods of structural determination. Additional topics include the applications of the VSEPR model and its theoretical basis. Helpful data on molecular geometries, bond lengths, and bond angles appear in tables and other graphics.
Book Synopsis Molecular Gas Dynamics by : Yoshio Sone
Download or read book Molecular Gas Dynamics written by Yoshio Sone and published by Springer Science & Business Media. This book was released on 2007-10-16 with total page 667 pages. Available in PDF, EPUB and Kindle. Book excerpt: This self-contained book is an up-to-date description of the basic theory of molecular gas dynamics and its various applications. The book, unique in the literature, presents working knowledge, theory, techniques, and typical phenomena in rarefied gases for theoretical development and application. Basic theory is developed in a systematic way and presented in a form easily applied for practical use. In this work, the ghost effect and non-Navier–Stokes effects are demonstrated for typical examples—Bénard and Taylor–Couette problems—in the context of a new framework. A new type of ghost effect is also discussed.
Book Synopsis The Foundations of Mathematics, Updated Edition by : Michael Bradley
Download or read book The Foundations of Mathematics, Updated Edition written by Michael Bradley and published by Infobase Holdings, Inc. This book was released on 2019-11-01 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt: Praise for the previous edition: “…ample information for reports.”—School Library Journal During the 16th and 17th centuries, mathematicians developed a wealth of new ideas but had not carefully employed accurate definitions, proofs, or procedures to document and implement them. However, in the early 19th century, mathematicians began to recognize the need to precisely define their terms, to logically prove even obvious principles, and to use rigorous methods of manipulation. The Foundations of Mathematics, Updated Edition presents the lives and accomplishments of 10 mathematicians who contributed to one or more of the four major initiatives that characterized the rapid growth of mathematics during the 19th century: the introduction of rigor, the investigation of the structure of mathematical systems, the development of new branches of mathematics, and the spread of mathematical activity throughout Europe. This updated edition communicates the importance and impact of the work of the pioneers who redefined this area of study. Each unit contains information on the person's research, discoveries, and contributions to the field and concludes with a list of print and Internet references specific to that individual.
Book Synopsis Biomolecular Thermodynamics by : Douglas Barrick
Download or read book Biomolecular Thermodynamics written by Douglas Barrick and published by CRC Press. This book was released on 2017-09-11 with total page 553 pages. Available in PDF, EPUB and Kindle. Book excerpt: "an impressive text that addresses a glaring gap in the teaching of physical chemistry, being specifically focused on biologically-relevant systems along with a practical focus.... the ample problems and tutorials throughout are much appreciated." –Tobin R. Sosnick, Professor and Chair of Biochemistry and Molecular Biology, University of Chicago "Presents both the concepts and equations associated with statistical thermodynamics in a unique way that is at visual, intuitive, and rigorous. This approach will greatly benefit students at all levels." –Vijay S. Pande, Henry Dreyfus Professor of Chemistry, Stanford University "a masterful tour de force.... Barrick's rigor and scholarship come through in every chapter." –Rohit V. Pappu, Edwin H. Murty Professor of Engineering, Washington University in St. Louis This book provides a comprehensive, contemporary introduction to developing a quantitative understanding of how biological macromolecules behave using classical and statistical thermodynamics. The author focuses on practical skills needed to apply the underlying equations in real life examples. The text develops mechanistic models, showing how they connect to thermodynamic observables, presenting simulations of thermodynamic behavior, and analyzing experimental data. The reader is presented with plenty of exercises and problems to facilitate hands-on learning through mathematical simulation. Douglas E. Barrick is a professor in the Department of Biophysics at Johns Hopkins University. He earned his Ph.D. in biochemistry from Stanford University, and a Ph.D. in biophysics and structural biology from the University of Oregon.
Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Book Synopsis Quantum Mechanics: Foundations and Applications by : Arno Böhm
Download or read book Quantum Mechanics: Foundations and Applications written by Arno Böhm and published by Springer. This book was released on 2003-07-14 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: This edition differs from the second chiefly in the addition of about 100 pages devoted to the quantum (or geometric, or Berry) phase, a subject that did not exist when this book was written. The changes in the remainder of the book consist of corrections of a small number of misprints. While it may seem that adding two chapters on the quantum phase is overemphasizing a currently fashionable subject, they actually complete the development of quantum theory as given in this book. We start with simple models, synthesizing them into complicated "molecules." With the new chap ters. we end with complicated "molecules," dividing them into simpler parts. This process of dividing a complex system into parts quite naturally gives rise to a gauge theory, of which the geometric phase is a manifestation - with consequences not only in theory, but observable in experiments. For this rea son, the geometric phase is not a mere fashion, but a discovery that will retain its importance forever and must be discussed in textbooks on quantum mechanics. to acknowledge help and advice from Mark Loewe with the I would like writing and also of the new part of the book. In addition, I would like to express my gratitude to J. Anandan, M. Berry, and c.A. Mead, who have read parts or all of the new material and have provided valuable advice.
Download or read book The Mie Theory written by Wolfram Hergert and published by Springer. This book was released on 2012-06-30 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents in a concise way the Mie theory and its current applications. It begins with an overview of current theories, computational methods, experimental techniques, and applications of optics of small particles. There is also some biographic information on Gustav Mie, who published his famous paper on the colour of Gold colloids in 1908. The Mie solution for the light scattering of small spherical particles set the basis for more advanced scattering theories and today there are many methods to calculate light scattering and absorption for practically any shape and composition of particles. The optics of small particles is of interest in industrial, atmospheric, astronomic and other research. The book covers the latest developments in divers fields in scattering theory such as plasmon resonance, multiple scattering and optical force.
Book Synopsis Electronic Structure Calculations for Solids and Molecules by : Jorge Kohanoff
Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Kohanoff and published by Cambridge University Press. This book was released on 2006-06-29 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
