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| exploring chemistry with electronic structure methods 3rd ed: Exploring Chemistry with Electronic Structure Methods James B. Foresman, AEleen Frisch, 1996 |
| exploring chemistry with electronic structure methods 3rd ed: Electronic Structure Richard M. Martin, 2004-04-08 An important graduate textbook in condensed matter physics by highly regarded physicist. |
| exploring chemistry with electronic structure methods 3rd ed: Perspectives in Electronic Structure Theory Roman F. Nalewajski, 2012-03-26 The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized. |
| exploring chemistry with electronic structure methods 3rd ed: 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. |
| exploring chemistry with electronic structure methods 3rd ed: Practical Approaches to Biological Inorganic Chemistry Robert R. Crichton, Ricardo O. Louro, 2012-12-31 The book reviews the use of spectroscopic and related methods to investigate the complex structures and mechanisms of biological inorganic systems that contain metals. Each chapter presents an overview of the technique including relevant theory, clearly explains what it is and how it works and then presents how the technique is actually used to evaluate biological structures. Practical examples and problems are included to illustrate each technique and to aid understanding. Designed for students and researchers who want to learn both the basics, and more advanced aspects of bioinorganic chemistry. - Many colour illustrations enable easier visualization of molecular mechanisms and structures - Worked examples and problems are included to illustrate and test the reader's understanding of each technique - Written by a multi-author team who use and teach the most important techniques used today to analyse complex biological structures |
| exploring chemistry with electronic structure methods 3rd ed: Quantum Chemistry Ajit Thakkar, 2017-10-03 This book provides non-specialists with a basic understanding ofthe underlying concepts of quantum chemistry. It is both a text for second or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely user spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference. The keystone is laid in the first two chapters which deal with molecular symmetry and the postulates of quantum mechanics, respectively. Symmetry is woven through the narrative of the next three chapters dealing with simple models of translational, rotational, and vibrational motion that underlie molecular spectroscopy and statistical thermodynamics. The next two chapters deal with the electronic structure of the hydrogen atom and hydrogen molecule ion, respectively. Having been armed with a basic knowledge of these prototypical systems, the reader is ready to learn, in the next chapter, the fundamental ideas used to deal with the complexities of many-electron atoms and molecules. These somewhat abstract ideas are illustrated with the venerable Huckel model of planar hydrocarbons in the penultimate chapter. The book concludes with an explanation of the bare minimum of technical choices that must be made to do meaningful electronic structure computations using quantum chemistry software packages. |
| exploring chemistry with electronic structure methods 3rd ed: 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. |
| exploring chemistry with electronic structure methods 3rd ed: Electronic Structure Calculations for Solids and Molecules Jorge Kohanoff, 2006-06-29 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. |
| exploring chemistry with electronic structure methods 3rd ed: 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. |
| exploring chemistry with electronic structure methods 3rd ed: Berry Phases in Electronic Structure Theory David Vanderbilt, 2018-11 An introduction to the role of Berry phases in our modern understanding of the physics of electrons in solids. |
| exploring chemistry with electronic structure methods 3rd ed: 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. |
| exploring chemistry with electronic structure methods 3rd ed: 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. |
| exploring chemistry with electronic structure methods 3rd ed: Descriptive Inorganic Chemistry James E. House, Kathleen A. House, 2010-09-22 Descriptive Inorganic Chemistry, Second Edition, covers the synthesis, reactions, and properties of elements and inorganic compounds for courses in descriptive inorganic chemistry. This updated version includes expanded coverage of chemical bonding and enhanced treatment of Buckminster Fullerenes, and incorporates new industrial applications matched to key topics in the text. It is suitable for the one-semester (ACS-recommended) course or as a supplement in general chemistry courses. Ideal for majors and non-majors, the book incorporates rich graphs and diagrams to enhance the content and maximize learning. - Includes expanded coverage of chemical bonding and enhanced treatment of Buckminster Fullerenes - Incorporates new industrial applications matched to key topics in the text |
| exploring chemistry with electronic structure methods 3rd ed: 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. |
| exploring chemistry with electronic structure methods 3rd ed: Fundamentals of Quantum Chemistry Michael P. Mueller, 2007-05-08 As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project. |
| exploring chemistry with electronic structure methods 3rd ed: The Electronic Structure and Chemistry of Solids P. A. Cox, 2005 |
| exploring chemistry with electronic structure methods 3rd ed: Ideas of Quantum Chemistry Lucjan Piela, 2007 Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics |
| exploring chemistry with electronic structure methods 3rd ed: Symmetry and Spectroscopy Daniel C. Harris, Michael D. Bertolucci, 1989-01-01 Informal, effective undergraduate-level text introduces vibrational and electronic spectroscopy, presenting applications of group theory to the interpretation of UV, visible, and infrared spectra without assuming a high level of background knowledge. 200 problems with solutions. Numerous illustrations. A uniform and consistent treatment of the subject matter. — Journal of Chemical Education. |
| exploring chemistry with electronic structure methods 3rd ed: Carboranes Russell Grimes, 2012-12-02 Carboranes offers a comprehensive treatment of carborane chemistry and covers topics ranging from structures and chemical bonding to the degradation of the icosahedral cage. Carborane polymers as well as small nido- and closo-carboranes, intermediate closo-carboranes, and o-, m-, and p-carboranes are also discussed. This book is comprised of nine chapters and begins with an overview of the chemistry and properties of carboranes. The discussion then turns to the molecular structures of polyhedral carboranes and open-cage carboranes, along with the isomerism and rearrangement of carboranes; nomenclature and numbering systems used for carboranes; and chemical bonding in boranes and carboranes. The following chapters explore the synthesis, reactions, structures, and properties of small nido- and closo-carboranes, intermediate closo-carboranes, and o-, m-, and p-carboranes. The reactions of boranes and alkylboranes with alkynes as well as the degradation of icosahedral carboranes are also described. This monograph will be a useful resource for organic and inorganic chemists. |
| exploring chemistry with electronic structure methods 3rd ed: Advances in Potato Chemistry and Technology Jaspreet Singh, Lovedeep Kaur, 2016-01-19 Advances in Potato Chemistry and Technology, Second Edition, presents the latest knowledge on potato chemistry, including the identification, analysis, and uses of chemical components in potatoes. Beginning with a brief description of potato components, the book then delves into their role during processing, then presenting information on strategies for quality optimization that provides students, researchers, and technologists working in the area of food science with recent information and updates on state-of-the-art technologies. The updated edition includes the latest information related to the identification, analysis, and use of chemical components of potatoes, carbohydrate and non-carbohydrate composition, cell wall chemistry, an analysis of glycoalkaloids, phenolics and anthocyanins, thermal processing, and quality optimization. In addition, new and sophisticated methods of quality determination of potatoes and their products, innovative and healthy potato-based foods, the future of genetically modified potatoes, and the non-food use of potatoes and their products is discussed. - Includes both the emerging non-food uses of potato and potato-by-products as well as the expanding knowledge on the food-focused use of potatoes - Presents case studies on the problems, factors, proposed solutions, and pros and cons of each, allowing readers facing similar concerns and issues to effectively and efficiently identify an appropriate solution - Written by a global collection of experts in both food and non-food potato science |
| exploring chemistry with electronic structure methods 3rd ed: Biological Inorganic Chemistry Robert R. Crichton, 2007-12-11 The importance of metals in biology, the environment and medicine has become increasingly evident over the last twenty five years. The study of the multiple roles of metal ions in biological systems, the rapidly expanding interface between inorganic chemistry and biology constitutes the subject called Biological Inorganic Chemistry. The present text, written by a biochemist, with a long career experience in the field (particularly iron and copper) presents an introduction to this exciting and dynamic field. The book begins with introductory chapters, which together constitute an overview of the concepts, both chemical and biological, which are required to equip the reader for the detailed analysis which follows. Pathways of metal assimilation, storage and transport, as well as metal homeostasis are dealt with next. Thereafter, individual chapters discuss the roles of sodium and potassium, magnesium, calcium, zinc, iron, copper, nickel and cobalt, manganese, and finally molybdenum, vanadium, tungsten and chromium. The final three chapters provide a tantalising view of the roles of metals in brain function, biomineralization and a brief illustration of their importance in both medicine and the environment.Relaxed and agreeable writing style. The reader will not only fiind the book easy to read, the fascinating anecdotes and footnotes will give him pegs to hang important ideas on.Written by a biochemist. Will enable the reader to more readily grasp the biological and clinical relevance of the subject.Many colour illustrations. Enables easier visualization of molecular mechanismsWritten by a single author. Ensures homgeneity of style and effective cross referencing between chapters |
| exploring chemistry with electronic structure methods 3rd ed: Structural Chemistry across the Periodic Table Thomas CW Mak, Yu San Cheung, Yingxia Wang, Gong Du Zhou, 2023-11-01 This book is an expanded and updated version of Part III of the authors' previous work, Advanced Structural Inorganic Chemistry (OUP 2008). The original part deals with main-group elements, the rare-earth elements, transition-metal clusters, and supramolecular systems. In this new book, selected material from significant advances in the past decade has been added, with particular emphasis on compounds that exemplify new types of bonds such as sigma-hole, triel bond, tetrel bond, pnictogen bond, chalcogen bond, halogen bond, halogen-halogen interaction, aerogen bond, as well as quintuple and sextuple metal-metal bonds. Other new topics include actinide compounds, metallophilicity, heterometallic macrocycles and cages, com- and dis-proportionation reactions, hydrogen-bonded organic frameworks (HOFs), halogen-bonded organic frameworks, halogen-halogen interactions in supramolecular frameworks, covalent organic frameworks (COFs), and metal-organic frameworks (MOFs). |
| exploring chemistry with electronic structure methods 3rd ed: Bioinorganic Chemistry Rosette M. Roat-Malone, 2007-10-05 An updated, practical guide to bioinorganic chemistry Bioinorganic Chemistry: A Short Course, Second Edition provides the fundamentals of inorganic chemistry and biochemistry relevant to understanding bioinorganic topics. Rather than striving to provide a broad overview of the whole, rapidly expanding field, this resource provides essential background material, followed by detailed information on selected topics. The goal is to give readers the background, tools, and skills to research and study bioinorganic topics of special interest to them. This extensively updated premier reference and text: Presents review chapters on the essentials of inorganic chemistry and biochemistry Includes up-to-date information on instrumental and analytical techniques and computer-aided modeling and visualization programs Familiarizes readers with the primary literature sources and online resources Includes detailed coverage of Group 1 and 2 metal ions, concentrating on biological molecules that feature sodium, potassium, magnesium, and calcium ions Describes proteins and enzymes with iron-containing porphyrin ligand systems-myoglobin, hemoglobin, and the ubiquitous cytochrome metalloenzymes-and the non-heme, iron-containing proteins aconitase and methane monooxygenase Appropriate for one-semester bioinorganic chemistry courses for chemistry, biochemistry, and biology majors, this text is ideal for upper-level undergraduate and beginning graduate students. It is also a valuable reference for practitioners and researchers who need a general introduction to bioinorganic chemistry, as well as chemists who want an accessible desk reference. |
| exploring chemistry with electronic structure methods 3rd ed: The Art of High Performance Computing for Computational Science, Vol. 2 Masaaki Geshi, 2019-10-01 This book presents advanced and practical techniques for performance optimization for highly parallel processing. Featuring various parallelization techniques in material science, it is a valuable resource for anyone developing software codes for computational sciences such as physics, chemistry, biology, earth sciences, space science, weather, disaster prevention and manufacturing, as well as for anyone using those software codes. Chapter 1 outlines supercomputers and includes a brief explanation of the history of hardware. Chapter 2 presents procedures for performance evaluation, while Chapter 3 describes the set of tuned applications in materials science, nanoscience and nanotechnology, earth science and engineering on the K computer. Introducing the order-N method, based on density functional theory (DFT) calculation, Chapter 4 explains how to extend the applicability of DFT to large-scale systems by reducing the computational complexity. Chapter 5 discusses acceleration and parallelization in classical molecular dynamics simulations, and lastly, Chapter 6 explains techniques for large-scale quantum chemical calculations, including the order-N method. This is the second of the two volumes that grew out of a series of lectures in the K computer project in Japan. The first volume addresses more basic techniques, and this second volume focuses on advanced and concrete techniques. |
| exploring chemistry with electronic structure methods 3rd ed: Handbook of Electrochemistry Cynthia G. Zoski, 2007-02-07 Electrochemistry plays a key role in a broad range of research and applied areas including the exploration of new inorganic and organic compounds, biochemical and biological systems, corrosion, energy applications involving fuel cells and solar cells, and nanoscale investigations. The Handbook of Electrochemistry serves as a source of electrochemical information, providing details of experimental considerations, representative calculations, and illustrations of the possibilities available in electrochemical experimentation. The book is divided into five parts: Fundamentals, Laboratory Practical, Techniques, Applications, and Data. The first section covers the fundamentals of electrochemistry which are essential for everyone working in the field, presenting an overview of electrochemical conventions, terminology, fundamental equations, and electrochemical cells, experiments, literature, textbooks, and specialized books. Part 2 focuses on the different laboratory aspects of electrochemistry which is followed by a review of the various electrochemical techniques ranging from classical experiments to scanning electrochemical microscopy, electrogenerated chemiluminesence and spectroelectrochemistry. Applications of electrochemistry include electrode kinetic determinations, unique aspects of metal deposition, and electrochemistry in small places and at novel interfaces and these are detailed in Part 4. The remaining three chapters provide useful electrochemical data and information involving electrode potentials, diffusion coefficients, and methods used in measuring liquid junction potentials. * serves as a source of electrochemical information * includes useful electrochemical data and information involving electrode potentials, diffusion coefficients, and methods used in measuring liquid junction potentials * reviews electrochemical techniques (incl. scanning electrochemical microscopy, electrogenerated chemiluminesence and spectroelectrochemistry) |
| exploring chemistry with electronic structure methods 3rd ed: Chiral Analysis P.L. Polavarapu, 2018-05-30 Chiral Analysis: Advances in Spectroscopy, Chromatography and Emerging Methods, Second Edition covers an important area of analytical chemistry of relevance to a wide variety of scientific professionals, including chemistry graduate students, analytical chemists, organic chemists, professionals in the pharmaceutical industry, and others with an interest in chirality and chiral analysis. This thoroughly revised second edition covers several new, important areas of chiral analysis that have emerged since the first edition. Three of the new methods provide higher sensitivity than can be realized with the current methods and are expected to become mainstream applications: cavity based methods offer vastly higher sensitivity than conventional polarimetric methods, microwave chiral detection provides unsurpassed sensitivity for identifying diastereomers, and the rotating electric field method offers a competing new approach for the separation of enantiomers. Another topic, chirality in extraterrestrial life, has not been discussed in any other book and is important for understanding the origin of life. - Offers the only book to cover both spectroscopic and separation methods in a single volume - Provides an up-to-date and detailed review of the various techniques available, including new techniques that have emerged since the first edition - Includes contributions from a range of leading experts in the field, now edited by award-winning chirality researcher Prasad Polavarapu |
| exploring chemistry with electronic structure methods 3rd ed: Fundamentals of Inorganic Glasses Arun K. Varshneya, 1994 Provides comprehensive coverage of the composition, structure, and properties of inorganic glasses. Designed to serve as the prime text for glass science courses at the upper-undergraduate level, this book facilitates learning with a clear discussion of fundamental concepts. |
| exploring chemistry with electronic structure methods 3rd ed: Complementary Bonding Analysis Simon Grabowsky, 2021-04-06 As chemical bonds are not observable, there are various theories and models for their description. This book presents a selection of conceptually very different and historically competing views on chemical bonding analysis from quantum chemistry and quantum crystallography. It not only explains the principles and theories behind the methods, but also provides practical examples of how to derive bonding descriptors with modern software and of how to interpret them. |
| exploring chemistry with electronic structure methods 3rd ed: Modern Inorganic Synthetic Chemistry Ruren Xu, Wenqin Pang, Qisheng Huo, 2011-01-13 The contributors to this book discuss inorganic synthesis reactions, dealing with inorganic synthesis and preparative chemistry under specific conditions. They go on to describe the synthesis, preparation and assembly of six important categories of compounds with wide coverage of distinct synthetic chemistry systems |
| exploring chemistry with electronic structure methods 3rd ed: 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. |
| exploring chemistry with electronic structure methods 3rd ed: Aromaticity Israel Fernandez, 2021-05-16 Evaluating the aromaticity of a molecular system and the influence of this concept on its properties is a crucial step in the development of novel aromatic systems. Modern computational methods can provide researchers with a high level of insight into such aromaticity, but identifying the most appropriate method for assessing a specific system can prove difficult. Aromaticity: Modern Computational Methods and Applications reviews the latest state-of-the-art computational methods in this field and discusses their applicability for evaluating the aromaticity of a system. In addition to covering aromaticity for typical organic molecules, this volume also explores systems possessing transition metals in their structures, macrocycles and even transition structures. The influence of the aromaticity on the properties of these species (including the structure, magnetic properties and reactivity) is highlighted, along with potential applications in fields including materials science and medicinal chemistry. Finally, the controversial and fuzzy nature of aromaticity as a concept is discussed, providing the basis for an updated and more comprehensive definition of this concept. Drawing on the knowledge of an international team of experts, Aromaticity: Modern Computational Methods and Applications is a unique guide for anyone researching, studying or applying principles of aromaticity in their work, from computational and organic chemists to pharmaceutical and materials scientists. - Reviews a range of computational methods to assess the aromatic nature of different compounds, helping readers select the most useful tool for the system they are studying - Presents a complete guide to the key concepts and fundamental principles of aromaticity - Provides guidance on identifying which variables should be modified to tune the properties of an aromatic system for different potential applications |
| exploring chemistry with electronic structure methods 3rd ed: Computational Chemistry Errol G. Lewars, 2007-05-08 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. |
| exploring chemistry with electronic structure methods 3rd ed: 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. |
| exploring chemistry with electronic structure methods 3rd ed: Handbook of Zeolite Science and Technology Scott M. Auerbach, Kathleen A. Carrado, Prabir K. Dutta, 2003-07-31 The Handbook of Zeolite Science and Technology offers effective analyses ofsalient cases selected expressly for their relevance to current and prospective research. Presenting the principal theoretical and experimental underpinnings of zeolites, this international effort is at once complete and forward-looking, combining fundamental |
| exploring chemistry with electronic structure methods 3rd ed: Computational Chemistry Using the PC Donald W. Rogers, 2003-10-21 Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource. |
| exploring chemistry with electronic structure methods 3rd ed: Structure of Metals Charles Sanborn Barrett, T. B. Massalski, 1966 |
| exploring chemistry with electronic structure methods 3rd ed: Modelling 1H NMR Spectra of Organic Compounds Raymond J. Abraham, Mehdi Mobli, 2008-11-20 Provides a theoretical introduction to graduate scientists and industrial researchers towards the understanding of the assignment of 1H NMR spectra Discusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR prediction software available Allows students of organic chemistry to solve problems on 1H NMR with access to over 500 assigned spectra |
| exploring chemistry with electronic structure methods 3rd ed: Rules of Thumb for Chemical Engineers Carl Branan, 2002 Fractionators, separators and accumulators, cooling towers, gas treating, blending, troubleshooting field cases, gas solubility, and density of irregular solids * Hundreds of common sense techniques, shortcuts, and calculations. |
| exploring chemistry with electronic structure methods 3rd ed: Quantum Geochemistry Giulio Armando Ottonello, 2024-05-08 This book summarizes recent impressive improvements in the application of Quantum Mechanics, coupled with the significant increase in both speed and storage capabilities of modern computers, that allow to depict the energy and reactive properties of chemically complex materials through first principles and destroy the dogmatic assumption that the natural complexity cannot be modeled. It presents methods of Quantum Chemistry applied to various fields of geoscience. The book aims to convey to the audience, methods and procedures apt to obtain sound thermodynamic and thermo-physical data for earth’s materials under various aggregation states. The attention of this book focusses on the applicative aspects of the various procedures, with reference to the underlying theory. |
Exploring Chemistry with Electronic Structure Meth…
Exploring Chemistry with Electronic Structure Methods Third Edition James B. Foresman yEleen Frisch Gaussian, …
Exploring Chemistry with Electronic Structure Meth…
计算化学的方法主要有分子力学理论(Molecular Mechanics)和电子结构理论(Electronic Structure Theory) 。 两者 …
Exploring Chemistry With Electronic Structure Meth…
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first …
Exploring Chemistry With Electronic Structure Meth…
Electronic structure methods provide a powerful computational toolkit to probe this intricate world. They …
Exploring Chemistry With Electronic Structure Meth…
spectroscopic measurements and electronic structure computations in their work The emphasis of …
Exploring Chemistry with Electronic Structure Methods
Exploring Chemistry with Electronic Structure Methods Third Edition James B. Foresman yEleen Frisch Gaussian, Inc. Wallingford, CT USA
Exploring Chemistry with Electronic Structure Method
计算化学的方法主要有分子力学理论(Molecular Mechanics)和电子结构理论(Electronic Structure Theory) 。 两者的共同点是： 计算分子的能量，分子的性质可以根据能量按照一定的方法得到。 进行 …
Exploring Chemistry With Electronic Structure Methods …
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and …
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Electronic structure methods provide a powerful computational toolkit to probe this intricate world. They bridge the gap between theoretical principles and experimental observations, offering …
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spectroscopic measurements and electronic structure computations in their work The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural …
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Resources for quantum chemistry methods • ``Exploring Chemistry with Electronic Structure Methods’’ by J. B. Foresman and A. Frisch (3rd ed., Gaussian, Inc., Wallingford, CT, 2015).
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Exploring Chemistry With Electronic Structure Methods
Title: Exploring Chemistry With Electronic Structure Methods Author: James B. Foresman and AEleen Frisch Created Date: 2/15/2004 7:25:39 PM
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Acta Chim. Slov. 159
Exploring Chemistry with Electronic Structure Methods is a work that structured as a study guide for chemist to learn how employs different keyword of Gaussian package to obtain the above …
Exploring Chemistry With Electronic Structure Methods …
computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical …
Exploring Chemistry With Electronic Structure Methods …
computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical …
Exploring Chemistry With Electronic Structure Methods …
"Exploring Chemistry with Electronic Structure Methods," now in its third edition, remains a cornerstone text for students and researchers seeking a comprehensive understanding of …
Exploring Chemistry With Electronic Structure Methods …
Modern Electronic Structure Theory David Yarkony,1995 Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic …
