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| handbook of computational quantum chemistry: Handbook of Computational Chemistry Jerzy Leszczynski, 2012-01-13 The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules. |
| handbook of computational quantum chemistry: Handbook of Computational Quantum Chemistry David B. Cook, 2005-08-02 This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition. |
| handbook of computational quantum chemistry: Computational Quantum Chemistry Masoud Soroush, 2018-10-16 Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. - Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles - Accessibly presents CQC methods applicable to polymerization reactions - Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering |
| handbook of computational quantum chemistry: Mathematics for Quantum Chemistry Jay Martin Anderson, 2012-12-13 Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition. |
| handbook of computational quantum chemistry: Computational Chemistry of Solid State Materials Richard Dronskowski, 2008-01-08 This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for non-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research. |
| handbook of computational quantum chemistry: Computational Chemistry David Young, 2004-04-07 A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time. |
| handbook of computational quantum chemistry: Essentials of Computational Chemistry Christopher J. Cramer, 2013-04-29 Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context. |
| handbook of computational quantum chemistry: Linear-Scaling Techniques in Computational Chemistry and Physics Robert Zaleśny, Manthos G. Papadopoulos, Paul G. Mezey, Jerzy Leszczynski, 2011-03-21 Linear-Scaling Techniques in Computational Chemistry and Physics summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research. |
| handbook of computational quantum chemistry: Modern Quantum Chemistry Attila Szabo, Neil S. Ostlund, 2012-06-08 This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition. |
| handbook of computational quantum chemistry: Computational Chemistry Using the PC Donald Rogers, 1994 An introduction to computational chemistry, molecular orbital calculations and molecular mechanics. This second edition takes in recent developments in hardware and software. The book includes a disk with about 50 complete projects and selected output files suitable for self-study. |
| handbook of computational quantum chemistry: Reviews in Computational Chemistry Abby L. Parrill, Kenny B. Lipkowitz, 2017-03-16 The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise |
| handbook of computational quantum chemistry: Computational Quantum Mechanics for Materials Engineers Levente Vitos, 2007-08-10 This is the only book to cover the most recent developments in applied quantum theory and their use in modeling materials properties. It describes new approaches to modeling disordered alloys and focuses on those approaches that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques. In doing so, it establishes a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates. |
| handbook of computational quantum chemistry: Manual For Theoretical Chemistry Dmitry Matyushov, 2020-12-23 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. |
| handbook of computational quantum chemistry: Computational Spectroscopy Jörg Grunenberg, 2011-08-24 Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields. |
| handbook of computational quantum chemistry: Handbook of Materials Modeling Sidney Yip, 2007-11-17 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. |
| handbook of computational quantum chemistry: Algebraic Methods in Quantum Chemistry and Physics Francisco M. Fernandez, E.A. Castro, 1995-10-24 Algebraic Methods in Quantum Chemistry and Physics provides straightforward presentations of selected topics in theoretical chemistry and physics, including Lie algebras and their applications, harmonic oscillators, bilinear oscillators, perturbation theory, numerical solutions of the Schrödinger equation, and parameterizations of the time-evolution operator. The mathematical tools described in this book are presented in a manner that clearly illustrates their application to problems arising in theoretical chemistry and physics. The application techniques are carefully explained with step-by-step instructions that are easy to follow, and the results are organized to facilitate both manual and numerical calculations. Algebraic Methods in Quantum Chemistry and Physics demonstrates how to obtain useful analytical results with elementary algebra and calculus and an understanding of basic quantum chemistry and physics. |
| handbook of computational quantum chemistry: Electron Correlation in Molecules S. Wilson, 2014-07-01 Electron correlation effects are of vital significance to the calculation of potential energy curves and surfaces, the study of molecular excitation processes, and in the theory of electron-molecule scattering. This text describes methods for addressing one of theoretical chemistry's central problems, the study of electron correlation effects in molecules. Although the energy associated with electron correlation is a small fraction of the total energy of an atom or molecule, it is of the same order of magnitude as most energies of chemical interest. If the solution of quantum mechanical equations from first principles is to provide an accurate quantitative prediction, reliable techniques for the theoretical determination of the effect of electron correlation on molecular properties are therefore important. To that end, this text explores molecular electronic structure, independent electron models, electron correlation, the linked diagram theorem, group theoretical aspects, the algebraic approximation, and truncation of expansions for expectation values. |
| handbook of computational quantum chemistry: Handbook of Relativistic Quantum Chemistry Wenjian Liu, 2016-06-15 This handbook covers new methodological developments and applications of relativistic quantum chemistry. It also pays attention to the foundation of relativistic quantum mechanics and addresses a number of fundamental issues that have not been covered by any book. For instance, what is the appropriate relativistic many-electron Hamiltonian? How to do relativistic explicit/local correlation? How to formulate relativistic properties? How to combine double-group and time-reversal symmetries? How to do QED calculations for molecules? Just to name a few. This book aims to establish the big picture of relativistic molecular quantum mechanics, ranging from pedagogic introduction for uninitiated readers, advanced methodologies and efficient algorithms for experts, to possible future perspectives, such that the reader knows when/how to apply/develop the methodologies. This self-contained two-volume book can be regarded as a supplement to the three-volume Handbook of Computational Chemistry, which contains no relativity at all. It is to be composed of 6 sections with different chapters (will be further expanded), each of which is to be written by the most active experts, who will be invited upon approval of this proposal. |
| handbook of computational quantum chemistry: Handbook of Computational Quantum Chemistry David Branston Cook, 1998 This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition. |
| handbook of computational quantum chemistry: Molecular Physics and Elements of Quantum Chemistry Hermann Haken, Hans Christoph Wolf, 2013-03-09 This textbook is intended for use by students of physics, physical chemistry, and theoretical chemistry. The reader is presumed to have a basic knowledge of atomic and quantum physics at the level provided, for example, by the first few chapters in our book The Physics of Atoms and Quanta. The student of physics will find here material which should be included in the basic education of every physicist. This book should furthermore allow students to acquire an appreciation of the breadth and variety within the field of molecular physics and its future as a fascinating area of research. For the student of chemistry, the concepts introduced in this book will provide a theoretical framework for his or her field of study. With the help of these concepts, it is at least in principle possible to reduce the enormous body of empirical chemical knowledge to a few fundamental rules: those of quantum mechanics. In addition, modem physical methods whose fundamentals are introduced here are becoming increasingly important in chemistry and now represent indispensable tools for the chemist. As examples, we might mention the structural analysis of complex organic compounds, spectroscopic investigation of very rapid reaction processes or, as a practical application, the remote detection of pollutants in the air. |
| handbook of computational quantum chemistry: Intermolecular Interactions Ilya G. Kaplan, 2006-05-01 The subject of this book — intermolecular interactions — is as important in physics as in chemistry and molecular biology. Intermolecular interactions are responsible for the existence of liquids and solids in nature. They determine the physical and chemical properties of gases, liquids, and crystals, the stability of chemical complexes and biological compounds. In the first two chapters of this book, the detailed qualitative description of different types of intermolecular forces at large, intermediate and short-range distances is presented. For the first time in the monographic literature, the temperature dependence of the dispersion forces is discussed, and it is shown that at finite temperatures the famous Casimir-Polder asymptotic formula is correct only at narrow distance range. The author has aimed to make the presentation understandable to a broad scope of readers without oversimplification. In Chapter 3, the methods of quantitative calculation of the intermolecular interactions are discussed and modern achievements are presented. This chapter should be helpful for scientists performing computer calculations of many-electron systems. The last two chapters are devoted to the many-body effects and model potentials. More than 50 model potentials exploited for processing experimental data and computer simulation in different fields of physics, chemistry and molecular biology are represented. The widely used global optimisation methods: simulated annealing, diffusion equation method, basin-hopping algorithm, and genetic algorithm are described in detail. Significant efforts have been made to present the book in a self-sufficient way for readers. All the necessary mathematical apparatus, including vector and tensor calculus and the elements of the group theory, as well as the main methods used for quantal calculation of many-electron systems are presented in the appendices. |
| handbook of computational quantum chemistry: The Oxford Handbook of Computational and Mathematical Psychology Jerome R. Busemeyer, Zheng Wang, James T. Townsend, Ami Eidels, 2015-03-20 This Oxford Handbook offers a comprehensive and authoritative review of important developments in computational and mathematical psychology. With chapters written by leading scientists across a variety of subdisciplines, it examines the field's influence on related research areas such as cognitive psychology, developmental psychology, clinical psychology, and neuroscience. The Handbook emphasizes examples and applications of the latest research, and will appeal to readers possessing various levels of modeling experience. The Oxford Handbook of Computational and mathematical Psychology covers the key developments in elementary cognitive mechanisms (signal detection, information processing, reinforcement learning), basic cognitive skills (perceptual judgment, categorization, episodic memory), higher-level cognition (Bayesian cognition, decision making, semantic memory, shape perception), modeling tools (Bayesian estimation and other new model comparison methods), and emerging new directions in computation and mathematical psychology (neurocognitive modeling, applications to clinical psychology, quantum cognition). The Handbook would make an ideal graduate-level textbook for courses in computational and mathematical psychology. Readers ranging from advanced undergraduates to experienced faculty members and researchers in virtually any area of psychology--including cognitive science and related social and behavioral sciences such as consumer behavior and communication--will find the text useful. |
| handbook of computational quantum chemistry: Methods in Computational Molecular Physics Geerd H F Diercksen, Stephen Wilson, 1983-08-31 |
| handbook of computational quantum chemistry: Reaction Rate Constant Computations Keli Han, Tianshu Chi, 2014 The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants. |
| handbook of computational quantum chemistry: Computational Thermodynamics of Materials Zi-Kui Liu, Yi Wang, 2016-06-30 Integrates fundamental concepts with experimental data and practical applications, including worked examples and end-of-chapter problems. |
| handbook of computational quantum chemistry: The High Performance Fortran Handbook Charles H. Koelbel, 1994 Software -- Programming Languages. |
| handbook of computational quantum chemistry: Computational Methods for Large Systems Jeffrey R. Reimers, 2011-08-24 While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems. |
| handbook of computational quantum chemistry: Recent Advances in QSAR Studies Tomasz Puzyn, Jerzy Leszczynski, Mark T. Cronin, 2010-01-19 This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part consists of a comprehensive review of QSAR methodology. The second part highlights the interdisciplinary aspects and new areas of QSAR modelling. |
| handbook of computational quantum chemistry: A Guide to Molecular Mechanics and Quantum Chemical Calculations Warren J. Hehre, 2003 |
| handbook of computational quantum chemistry: Handbook of Micromechanics and Nanomechanics Shaofan Li, Xin-Lin Gao, 2013-04-08 This book presents the latest developments and applications of micromechanics and nanomechanics. It particularly focuses on some recent applications and impact areas of micromechanics and nanomechanics that have not been discussed in traditional micromechanics and nanomechanics books on metamaterials, micromechanics of ferroelectric/piezoelectric, electromagnetic materials, micromechanics of interface, size effects and strain gradient theories, computational and experimental nanomechanics, multiscale simulations and theories, soft matter composites, and computational homogenization theory. This book covers analytical, experimental, as well as computational and numerical approaches in depth. |
| handbook of computational quantum chemistry: Methods of Electronic-Structure Calculations Michael Springborg, 2000-07-26 Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields. |
| handbook of computational quantum chemistry: Introduction to Computational Materials Science Richard LeSar, 2013-03-28 Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need. |
| handbook of computational quantum chemistry: The Oxford Handbook of Computational Linguistics Ruslan Mitkov, 2004 This handbook of computational linguistics, written for academics, graduate students and researchers, provides a state-of-the-art reference to one of the most active and productive fields in linguistics. |
| handbook of computational quantum chemistry: Handbook of Pyrrolidone and Caprolactam Based Materials, 6 Volume Set Osama M. Musa, 2021-07-06 HANDBOOK OF PYRROLIDONE AND CAPROLACTAM BASED MATERIALS Brings together, for the first time, a comprehensive review of all aspects of pyrrolidone- and caprolactam-based materials This comprehensive, six-volume set describes the broad technical universe of γ- and ε- lactams, reviewing in-depth the chemistry of the small lactam-based molecules, uncovering their unique properties and showing how they have enabled a myriad of commercially important applications. From synthesis, through production and into applications, this extensive work targets significant and recent trends in γ- and ε-lactam science and technology and addresses all key aspects of pyrrolidone- and caprolactam-based materials to produce a definitive overview of the field. Handbook of Pyrrolidone and Caprolactam Based Materials provides a detailed and modern portrait of the impact of pyrrolidone- and caprolactam-based materials on the world, as well as potential future possibilities. Volume One presents the chemistry of small lactam-based molecules and uncovers their unique properties. Volume Two covers polymeric materials, including polyvinyl pyrrolidone and polyvinyl caprolactam, and reviews homopolymerization, copolymerization, controlled radical polymermization and acrylate based pyrrolidone polymerizations. Volume Three examines the physical chemistry and molecular interactions of pyrrolidone and caprolactam based materials. Volume Four expands upon the characterization theme from the third volume, and includes detailed discussions of nuclear magnetic resonance (NMR) and Fourier transform-infrared (FT-IR) spectroscopy, thermal and mechanical properties, and imaging techniques. Volume Five explores pharmaceutical applications in both ingredients and materials, as well as the antimicrobial properties and applications of pyrrolidone and caprolactam-based materials, and their toxicology. Volume Six covers personal and home care, skin care, transdermal applications and wound care, oral care, adhesion related applications and digital applications such as inkjet technology. Handbook of Pyrrolidone and Caprolactam Based Materials will appeal to industrial scientists and engineers interested in polymer development and manufacturing. It will also benefit academic researchers working in the fields of chemistry, materials science, and chemical and process engineering. |
| handbook of computational quantum chemistry: Computational Drug Design D. C. Young, 2009-02-12 Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file. |
| handbook of computational quantum chemistry: Multiconfigurational Quantum Chemistry Björn O. Roos, Roland Lindh, Per ke Malmqvist, Valera Veryazov, Per-Olof Widmark, 2016-08-08 The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules. |
| handbook of computational quantum chemistry: COSMO-RS Andreas Klamt, 2005-07-26 The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification. Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS. - The only book currently available on COSMO-RS technique - Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics - Includes illustrative examples of the COSMOtherm program |
| handbook of computational quantum chemistry: Molecular Structure Norman L. Allinger, 2010-12-15 A guide to analyzing the structures and properties of organic molecules Until recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy. Molecular Structure delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by: Looking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations Discussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules Illustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect Covering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected Using molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures Authored by a founding father of computational chemistry, Molecular Structure broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology. |
| handbook of computational quantum chemistry: A Primer in Density Functional Theory Carlos Fiolhais, Fernando Nogueira, Miguel A.L. Marques, 2008-01-11 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. |
| handbook of computational quantum chemistry: Exploring Chemistry with Electronic Structure Methods James B. Foresman, AEleen Frisch, 1996 |
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Vestido Handbook confeccionada em tecido de malha plissada com brilho. Sua modelagem justa, decote redondo, manga longa, recorte vazado na cintura com fita para regulagem, com barra …
Blusa Decote Canoa Bege | Handbook
Blusa Handbook confeccionada em renda vazada com detalhes de paetê. Com modelagem justa, gola canoa, com forro solto no busto, mangas longas e barra reta. Perfeita para curtir uma noite …
Saia Transpassada Detalhe De Ilhós Cinza | Handbook
Saia Handbook confeccionada em malha encorpada acetinada. Com modelagem evasê de cintura alta, apresenta frente dupla transpassada com detalhes em ilhós na cor níquel e fechamento com …
Jaqueta Parka Issey Preto | Handbook
Jaqueta Handbook confeccionado em tecido com imitação de couro plissado. Sua modelagem parka, abertura frontal com vista larga, cintura modelada com faixa para amarração. Super …
Vestido Longo Fenda Flower Estampado | Handbook
Vestido Handbook confeccionado em tule estampado com transparência, este vestido apresenta modelagem justa e comprimento longo. O decote assimétrico, com uma alça única, e a linda …
Pochete Handbook Polonia Preto | Handbook
Se antes muitos caras tinham certo preconceito com a pochete , hoje em uma releitura caiu nas garça da Handbook para os caras mais estiloso ou para aqueles que procuram comodidade, com …
Jaqueta Capuz Dil - Handbook Online
Jaqueta Handbook confeccionada em tecido de nylon. Sua modelagem comprimento mais curto, caimento solto ao corpo, bolso frontal com detalhe de zíper, capuz ajustável, abertura frontal …
