Density Functional And Ab Initio Analysis Of Molecular Properties

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Ab Initio Molecular Dynamics

Author : Dominik Marx
Publisher : Cambridge University Press
ISBN 13 : 1139477196
Total Pages : 503 pages
Book Rating : 4.1/5 (394 download)

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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.

Nitroxide Spin Labels

Author : Nickolai Kocherginsky
Publisher : CRC Press
ISBN 13 : 9780849342042
Total Pages : 286 pages
Book Rating : 4.3/5 (42 download)

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Book Synopsis Nitroxide Spin Labels by : Nickolai Kocherginsky

Download or read book Nitroxide Spin Labels written by Nickolai Kocherginsky and published by CRC Press. This book was released on 1995-05-11 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Chemistry

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
ISBN 13 : 0306483912
Total Pages : 474 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Computational Chemistry by : Errol G. Lewars

Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Electrons, Atoms, and Molecules in Inorganic Chemistry

Author : Joseph J. Stephanos
Publisher : Academic Press
ISBN 13 : 012811049X
Total Pages : 764 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Electrons, Atoms, and Molecules in Inorganic Chemistry by : Joseph J. Stephanos

Download or read book Electrons, Atoms, and Molecules in Inorganic Chemistry written by Joseph J. Stephanos and published by Academic Press. This book was released on 2017-06-01 with total page 764 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Nonlinear Optical Properties of Organic Molecules and Crystals V1

Author : D.S. Chemla
Publisher : Elsevier
ISBN 13 : 0323148158
Total Pages : 497 pages
Book Rating : 4.3/5 (231 download)

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Book Synopsis Nonlinear Optical Properties of Organic Molecules and Crystals V1 by : D.S. Chemla

Download or read book Nonlinear Optical Properties of Organic Molecules and Crystals V1 written by D.S. Chemla and published by Elsevier. This book was released on 2012-12-02 with total page 497 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

Author : Cesare Pisani
Publisher : Springer Science & Business Media
ISBN 13 : 3642614787
Total Pages : 331 pages
Book Rating : 4.6/5 (426 download)

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Book Synopsis Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials by : Cesare Pisani

Download or read book Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials written by Cesare Pisani and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Modeling of Molecular Properties

Author : Peter Comba
Publisher : John Wiley & Sons
ISBN 13 : 3527636412
Total Pages : 515 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Modeling of Molecular Properties by : Peter Comba

Download or read book Modeling of Molecular Properties written by Peter Comba and published by John Wiley & Sons. This book was released on 2011-10-05 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Density Functional Theory

Author : David S. Sholl
Publisher : John Wiley & Sons
ISBN 13 : 1118211049
Total Pages : 252 pages
Book Rating : 4.1/5 (182 download)

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Book Synopsis Density Functional Theory by : David S. Sholl

Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Chiroptical Spectroscopy

Author : Prasad L. Polavarapu
Publisher : CRC Press
ISBN 13 : 1315357194
Total Pages : 298 pages
Book Rating : 4.3/5 (153 download)

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Book Synopsis Chiroptical Spectroscopy by : Prasad L. Polavarapu

Download or read book Chiroptical Spectroscopy written by Prasad L. Polavarapu and published by CRC Press. This book was released on 2016-10-03 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Molecular and Nano Electronics: Analysis, Design and Simulation

Author : Jorge M. Seminario
Publisher : Elsevier
ISBN 13 : 0080465838
Total Pages : 293 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Molecular and Nano Electronics: Analysis, Design and Simulation by : Jorge M. Seminario

Download or read book Molecular and Nano Electronics: Analysis, Design and Simulation written by Jorge M. Seminario and published by Elsevier. This book was released on 2006-10-24 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Proceedings of PP1594: Topological Engineering of Ultrastrong Glasses

Author : Lothar Wondraczek
Publisher : Frontiers Media SA
ISBN 13 : 2889665127
Total Pages : 169 pages
Book Rating : 4.8/5 (896 download)

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Book Synopsis Proceedings of PP1594: Topological Engineering of Ultrastrong Glasses by : Lothar Wondraczek

Download or read book Proceedings of PP1594: Topological Engineering of Ultrastrong Glasses written by Lothar Wondraczek and published by Frontiers Media SA. This book was released on 2021-02-25 with total page 169 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Handbook of Materials Modeling

Author : Sidney Yip
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.

Molecular Orbital Calculations for Biological Systems

Author : Anne-Marie Sapse
Publisher : Oxford University Press
ISBN 13 : 0195356845
Total Pages : 248 pages
Book Rating : 4.1/5 (953 download)

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Book Synopsis Molecular Orbital Calculations for Biological Systems by : Anne-Marie Sapse

Download or read book Molecular Orbital Calculations for Biological Systems written by Anne-Marie Sapse and published by Oxford University Press. This book was released on 1998-11-12 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.

Computers and Their Applications to Chemistry

Author : Ramesh Kumari
Publisher : Alpha Science Int'l Ltd.
ISBN 13 : 9781842652589
Total Pages : 360 pages
Book Rating : 4.6/5 (525 download)

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Book Synopsis Computers and Their Applications to Chemistry by : Ramesh Kumari

Download or read book Computers and Their Applications to Chemistry written by Ramesh Kumari and published by Alpha Science Int'l Ltd.. This book was released on 2005 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduces the fundamentals of BASIC, FORTRAN and C++ language using the concepts of Chemistry. This book includes an account of various statements input/output, format, control (if - then - else, go to, do loops and more has been illustrated by various examples.

Computational Chemistry

Author : Jerzy Leszczynski
Publisher : World Scientific
ISBN 13 : 9789810225728
Total Pages : 288 pages
Book Rating : 4.2/5 (257 download)

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Book Synopsis Computational Chemistry by : Jerzy Leszczynski

Download or read book Computational Chemistry written by Jerzy Leszczynski and published by World Scientific. This book was released on 1996 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; an introduction to the additive fuzzy electron density fragmentation scheme within various ab initio Hartree-Fock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent ab initio calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.

A Primer in Density Functional Theory

Author : Carlos Fiolhais
Publisher : Springer Science & Business Media
ISBN 13 : 3540030832
Total Pages : 290 pages
Book Rating : 4.5/5 (4 download)

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Book Synopsis A Primer in Density Functional Theory by : Carlos Fiolhais

Download or read book A Primer in Density Functional Theory written by Carlos Fiolhais and published by Springer Science & Business Media. This book was released on 2003-06-11 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.

Organogermanium Compounds

Author : Vladimir Ya. Lee
Publisher : John Wiley & Sons
ISBN 13 : 1119613523
Total Pages : 1531 pages
Book Rating : 4.1/5 (196 download)

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Book Synopsis Organogermanium Compounds by : Vladimir Ya. Lee

Download or read book Organogermanium Compounds written by Vladimir Ya. Lee and published by John Wiley & Sons. This book was released on 2023-03-16 with total page 1531 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organogermanium Compounds Understand the chemistry of organogermanium compounds with this thorough and cutting-edge reference Discovered comparatively late in the history of chemistry, germanium has become one of the most technology-critical elements in modern industry. Germanium and its inorganic and organic derivatives found widespread applications in fiber- and infrared-optics, electronics, polymerization catalysis, solar electric technology, nanotechnology, chemotherapy, and more. Organogermanium compounds containing carbon to germanium chemical bonds, have applications in microelectronics, medicinal and health industries, and beyond. Organogermanium Compounds: Theory, Experiment, and Applications, 2 Volume Set provides a comprehensive review of this class of compounds in two thorough volumes. It covers all modern aspects of these critically important compounds, including theoretical, synthetic, physico-chemical, and applied research. Reflecting the latest breakthroughs in this rapidly growing field, this book promises to serve as the high-level reference for those readers who are interested in organogermanium chemistry. Organogermanium Compounds readers will also find: 19 chapters produced by leading global experts Descriptions of pivotal historical achievements in organogermanium research Coverage of the latest computational, synthetic, and applied breakthroughs Organogermanium Compounds is a critical reference for researchers and professionals in a wide range of academic and industrial fields working with these fascinating compounds. This will also be helpful for university and college students, at both graduate and undergraduate levels.