Ab Initio Molecular Dynamics PDF Download
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Author: Dominik Marx
Publisher: Cambridge University Press
ISBN: 1139477196
Category : Science
Languages : en
Pages : 503
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Book Description
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.
Author: Dominik Marx
Publisher: Cambridge University Press
ISBN: 1139477196
Category : Science
Languages : en
Pages : 503
Get Book Here
Book Description
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.
Author: Peter Comba
Publisher: John Wiley & Sons
ISBN: 3527636412
Category : Science
Languages : en
Pages : 515
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Book Description
Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.
Author: Nickolai Kocherginsky
Publisher: CRC Press
ISBN: 9780849342042
Category : Science
Languages : en
Pages : 286
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Book Description
Extending the use of nitroxides as probes into more complex systems such as viable cells and whole animals requires greater knowledge of their interactions in functioning biological systems and appropriate model systems. Nitroxide Spin Labels: Reactions in Biology and Chemistry presents information essential for research in this area. Nitroxide research offers the promise of important new ways of measuring metabolism and will be useful in the diagnosis of important disease categories such as cancer, inflammation, and ischemia.
Author: Errol G. Lewars
Publisher: Springer Science & Business Media
ISBN: 0306483912
Category : Science
Languages : en
Pages : 474
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Book Description
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Author: Cesare Pisani
Publisher: Springer Science & Business Media
ISBN: 3642614787
Category : Science
Languages : en
Pages : 331
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Book Description
A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.
Author: Joseph J. Stephanos
Publisher: Academic Press
ISBN: 012811049X
Category : Science
Languages : en
Pages : 764
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Book Description
Electrons, Atoms, and Molecules in Inorganic Chemistry: A Worked Examples Approach builds from fundamental units into molecules, to provide the reader with a full understanding of inorganic chemistry concepts through worked examples and full color illustrations. The book uniquely discusses failures as well as research success stories. Worked problems include a variety of types of chemical and physical data, illustrating the interdependence of issues. This text contains a bibliography providing access to important review articles and papers of relevance, as well as summaries of leading articles and reviews at the end of each chapter so interested readers can readily consult the original literature. Suitable as a professional reference for researchers in a variety of fields, as well as course use and self-study. The book offers valuable information to fill an important gap in the field. - Incorporates questions and answers to assist readers in understanding a variety of problem types - Includes detailed explanations and developed practical approaches for solving real chemical problems - Includes a range of example levels, from classic and simple for basic concepts to complex questions for more sophisticated topics - Covers the full range of topics in inorganic chemistry: electrons and wave-particle duality, electrons in atoms, chemical binding, molecular symmetry, theories of bonding, valence bond theory, VSEPR theory, orbital hybridization, molecular orbital theory, crystal field theory, ligand field theory, electronic spectroscopy, vibrational and rotational spectroscopy
Author: Prasad L. Polavarapu
Publisher: CRC Press
ISBN: 1315357194
Category : Science
Languages : en
Pages : 298
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Book Description
This book details chiroptical spectroscopic methods: electronic circular dichroism (ECD), optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational Raman optical activity (VROA). For each technique, the text presents experimental methods for measurements and theoretical methods for analyzing the experimental data. It also includes a set of experiments that can be adopted for undergraduate teaching laboratories. Each chapter is written in an easy-to-follow format for novice readers, with necessary theoretical formalism in appendices for advanced readers.
Author: Jorge M. Seminario
Publisher: Elsevier
ISBN: 0080465838
Category : Science
Languages : en
Pages : 293
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Book Description
The aim of Molecular and Nano Electronics: Analysis, Design and Simulation is to draw together contributions from some of the most active researchers in this new field in order to illustrate a theory guided-approach to the design of molecular and nano-electronics. The field of molecular and nano-electronics has driven solutions for a post microelectronics era, where microelectronics dominate through the use of silicon as the preferred material and photo-lithography as the fabrication technique to build binary devices (transistors). The construction of such devices yields gates that are able to perform Boolean operations and can be combined with computational systems, capable of storing, processing, and transmitting digital signals encoded as electron currents and charges. Since the invention of the integrated circuits, microelectronics has reached increasing performances by decreasing strategically the size of its devices and systems, an approach known as scaling-down, which simultaneously allow the devices to operate at higher speeds.* Provides a theory-guided approach to the design of molecular and nano-electronics* Includes solutions for researchers working in this area* Contributions from some of the most active researchers in the field of nano-electronics
Author: D.S. Chemla
Publisher: Elsevier
ISBN: 0323148158
Category : Science
Languages : en
Pages : 497
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Book Description
Nonlinear Optical Properties of Organic Molecules and Crystals, Volume 1 discusses the nonlinear optical effects in organic molecules and crystals, providing a classical distinction between quadratic and cubic processes. This book begins with a general overview of the basic properties of organic matter, followed by a review on the benefits derived from quantum-chemistry-based models and growth and characterization of high quality, bulk organic crystals and waveguided structures. A case study focusing on a specific material, namely urea, which exemplifies a situation in which transparency in the UV region has been purposely traded for nonlinear efficiency is also deliberated. This text concludes with a description of a type of trade-off between the unpredictable orientation of molecules in crystalline media, polarity of liquid-crystalline structures, and dominant electronic contribution to the electro-optic effect. This publication is beneficial to solid-state physicists and chemists concerned with nonlinear optical properties of organic molecules and crystals.
Author: David S. Sholl
Publisher: John Wiley & Sons
ISBN: 1118211049
Category : Science
Languages : en
Pages : 252
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Book Description
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
