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| definition of theoretical 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. |
| definition of theoretical chemistry: Theory and Applications of Computational Chemistry Clifford Dykstra, Gernot Frenking, Kwang Kim, Gustavo Scuseria, 2011-10-13 Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field |
| definition of theoretical chemistry: Group Theory Applied to Chemistry Arnout Jozef Ceulemans, 2013-09-03 Chemists are used to the operational definition of symmetry, which crystallographers introduced long before the advent of quantum mechanics. The ball-and-stick models of molecules naturally exhibit the symmetrical properties of macroscopic objects. However, the practitioner of quantum chemistry and molecular modeling is not concerned with balls and sticks, but with subatomic particles: nuclei and electrons. This textbook introduces the subtle metaphors which relate our macroscopic understanding of symmetry to the molecular world. It gradually explains how bodily rotations and reflections, which leave all inter-particle distances unaltered, affect the study of molecular phenomena that depend only on these internal distances. It helps readers to acquire the skills to make use of the mathematical tools of group theory for whatever chemical problems they are confronted with in the course of their own research. |
| definition of theoretical chemistry: The Basics of Theoretical and Computational Chemistry Bernd Michael Rode, Thomas S. Hofer, Michael D. Kugler, 2007-03-12 This textbook does away with the classic, unimaginative approach and comes straight to the point with a bare minimum of mathematics -- emphasizing the understanding of concepts rather than presenting endless strings of formulae. It nonetheless covers all important aspects of computational chemistry, such as - vector space theory - quantum mechanics - approximation methods - theoretical models - and computational methods. Throughout the chapters, mathematics are differentiated by necessity for understanding - fundamental formulae, and all the others. All formulae are explained step by step without omission, but the non-vital ones are marked and can be skipped by those who do not relish complex mathematics. The reader will find the text a lucid and innovative introduction to theoretical and computational chemistry, with food for thought given at the end of each chapter in the shape of several questions that help develop understanding of the concepts. What the reader will not find in this book are condescending sentences such as, 'From (formula A) and (formula M) it is obvious that (formula Z).' |
| definition of theoretical chemistry: The Theories of Chemistry Jan C.A. Boeyens, 2003-11-24 Theories of Chemistry reviews the theories that underpin chemistry, but yet are not traditionally recognized as such, being normally considered as part of physics. Based on the argument that the needs of chemistry are distinctive, a mathematical structure of topics such as quantum mechanics, relativity theory, thermodynamics and statistical mechanics, suiting the needs of chemistry, is outlined. The subject matter is arranged in a sequence that reveals the foundations of chemistry. Starting from the mathematical basis, the sequence runs through the general concepts (mechanics and wave formalism) and the elementary building blocks, to molecules and macrosystems. The book is the product of the author's reading of original literature rather than of standard texts. It differs from what is conventionally emphasized because of the different approach that it argues for the recognition of chemistry as an emergent discipline, ultimately based on the properties and structure of space and time. Hence the emphasis on otherwise unexpected topics such as quaternions, lie groups, polarized light, compressed atoms, rydberg atoms, solitons, molecular hydrogen, and phase transitions, amongst others. The topic is the understanding of chemistry from first principles. The book is self-contained and can be used without reference to other sources. - All chemisty theories are covered in this one volume. - The book is self-contained and can be used without reference to other sources. - Many topics, routinely referred to in advanced chemistry texts, without making them accessible to the non-specialist, are brought together. |
| definition of theoretical chemistry: Mathematical Challenges from Theoretical/Computational Chemistry National Research Council, Division on Engineering and Physical Sciences, Commission on Physical Sciences, Mathematics, and Applications, Committee on Mathematical Challenges from Computational Chemistry, 1995-03-29 Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work. |
| definition of theoretical chemistry: Theoretical Frameworks for Research in Chemistry/science Education George M. Bodner, MaryKay Orgill, 2007 Part of the Prentice Hall Series in Educational Innovation, this concise new volume is the first book devoted entirely to describing and critiquing the various theoretical frameworks used in chemistry education/science education research – with explicit examples of related studies. Provides a broad spectrum of theoretical perspectives upon which readers can base educational research. Includes an extensive list of relevant references. Presents a consistent framework for each subject area/chapter. A useful guide for practicing chemists, chemistry instructors, and chemistry educators for learning how to do basic educational research within the context of their own instructional laboratories and classrooms. |
| definition of theoretical chemistry: Chemical Graph Theory Nenad Trinajstic, 2018-05-11 New Edition! Completely Revised and Updated Chemical Graph Theory, 2nd Edition is a completely revised and updated edition of a highly regarded book that has been widely used since its publication in 1983. This unique book offers a basic introduction to the handling of molecular graphs - mathematical diagrams representing molecular structures. Using mathematics well within the vocabulary of most chemists, this volume elucidates the structural aspects of chemical graph theory: (1) the relationship between chemical and graph-theoretical terminology, elements of graph theory, and graph-theoretical matrices; (2) the topological aspects of the Hückel theory, resonance theory, and theories of aromaticity; and (3) the applications of chemical graph theory to structure-property and structure-activity relationships and to isomer enumeration. An extensive bibliography covering the most relevant advances in theory and applications is one of the book's most valuable features. This volume is intended to introduce the entire chemistry community to the applications of graph theory and will be of particular interest to theoretical organic and inorganic chemists, physical scientists, computational chemists, and those already involved in mathematical chemistry. |
| definition of theoretical 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. |
| definition of theoretical 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. |
| definition of theoretical chemistry: Reaction Rate Theory and Rare Events Baron Peters, 2017-03-22 Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. - Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere - Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events - Uses graphics and explicit examples to explain concepts - Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises |
| definition of theoretical chemistry: Introduction to Computational Chemistry Frank Jensen, 2016-12-14 Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3 |
| definition of theoretical chemistry: Lecture-notes on Theoretical Chemistry Ferdinand Gerhard Wiechmann, 1895 |
| definition of theoretical chemistry: Information Theory of Molecular Systems Roman F Nalewajski, 2006-03-31 As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information distance (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence. Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity.·Provides powerful tools for tackling both classical and new problems in the theory of the molecular electronic structure and chemical reactivity·Introduces basic concepts of the modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT)·Outlines main ideas and techniques of Information Theory |
| definition of theoretical chemistry: Theoretical Chemistry C Thomson, 2007-10-31 Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years The Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume. |
| definition of theoretical chemistry: Advanced Concepts in Particle and Field Theory Tristan Hübsch, 2015-06-11 An expansive and conceptually unifying textbook of fundamental and theoretical physics, describing elementary particles and their interactions. |
| definition of theoretical chemistry: Ideas of Quantum Chemistry Lucjan Piela, 2006-11-28 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 |
| definition of theoretical chemistry: Concepts and Methods in Modern Theoretical Chemistry Swapan Kumar Ghosh, Pratim Kumar Chattaraj, 2016-04-19 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 phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how co |
| definition of theoretical chemistry: Principles and Applications of Quantum Chemistry V.P. Gupta, 2015-10-15 Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author's extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. - Simplified mathematical content and derivations for reader understanding - Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) - Accessible level for students and researchers interested in the use of quantum chemistry tools |
| definition of theoretical chemistry: Physical Chemistry: A Molecular Approach Donald A. McQuarrie, John D. Simon, 1997-08-20 Emphasizes a molecular approach to physical chemistry, discussing principles of quantum mechanics first and then using those ideas in development of thermodynamics and kinetics. Chapters on quantum subjects are interspersed with ten math chapters reviewing mathematical topics used in subsequent chapters. Includes material on current physical chemical research, with chapters on computational quantum chemistry, group theory, NMR spectroscopy, and lasers. Units and symbols used in the text follow IUPAC recommendations. Includes exercises. Annotation copyrighted by Book News, Inc., Portland, OR |
| definition of theoretical chemistry: 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. |
| definition of theoretical chemistry: Neither Physics nor Chemistry Kostas Gavroglu, Ana Simoes, 2011-10-07 The evolution of a discipline at the intersection of physics, chemistry, and mathematics. Quantum chemistry—a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics—emerged as a field of study in the 1920s. It was referred to by such terms as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics until the community agreed on the designation of quantum chemistry. In Neither Physics Nor Chemistry, Kostas Gavroglu and Ana Simões examine the evolution of quantum chemistry into an autonomous discipline, tracing its development from the publication of early papers in the 1920s to the dramatic changes brought about by the use of computers in the 1970s. The authors focus on the culture that emerged from the creative synthesis of the various traditions of chemistry, physics, and mathematics. They examine the concepts, practices, languages, and institutions of this new culture as well as the people who established it, from such pioneers as Walter Heitler and Fritz London, Linus Pauling, and Robert Sanderson Mulliken, to later figures including Charles Alfred Coulson, Raymond Daudel, and Per-Olov Löwdin. Throughout, the authors emphasize six themes: epistemic aspects and the dilemmas caused by multiple approaches; social issues, including academic politics, the impact of textbooks, and the forging of alliances; the contingencies that arose at every stage of the developments in quantum chemistry; the changes in the field when computers were available to perform the extraordinarily cumbersome calculations required; issues in the philosophy of science; and different styles of reasoning. |
| definition of theoretical chemistry: A Comprehensive Treatise on Inorganic and Theoretical Chemistry Joseph William Mellor, 1923 |
| definition of theoretical chemistry: Quantities, Units and Symbols in Physical Chemistry International Union of Pure and Applied Chemistry. Physical and Biophysical Chemistry Division, 2007 Prepared by the IUPAC Physical Chemistry Division this definitive manual, now in its third edition, is designed to improve the exchange of scientific information among the readers in different disciplines and across different nations. This book has been systematically brought up to date and new sections added to reflect the increasing volume of scientific literature and terminology and expressions being used. The Third Edition reflects the experience of the contributors with the previous editions and the comments and feedback have been integrated into this essential resource. This edition has been compiled in machine-readable form and will be available online. |
| definition of theoretical chemistry: Density Functional Theory David S. Sholl, Janice A. Steckel, 2011-09-20 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. |
| definition of theoretical chemistry: Beyond the Molecular Frontier National Research Council, Division on Earth and Life Studies, Board on Chemical Sciences and Technology, Committee on Challenges for the Chemical Sciences in the 21st Century, 2003-03-19 Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future. |
| definition of theoretical chemistry: Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set Swapan Kumar Ghosh, Pratim Kumar Chattaraj, 2020-06-16 Concepts and Methods in Modern Theoretical Chemistry, Two-Volume Set focuses on the structure and dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, the two books offer chapters written by experts in their fields. They enable readers to learn how concepts from ab initio quantum chemistry, density functio |
| definition of theoretical chemistry: An Introduction to Theoretical Chemistry Jack Simons, 2003-03-20 Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students. |
| definition of theoretical chemistry: The Chemistry of Superheavy Elements Matthias Schädel, 2003-04-30 This book is the first to treat the chemistry of superheavy elements, including important related nuclear aspects, as a self contained topic. It is written for those – students and novices -- who begin to work and those who are working in this fascinating and challenging field of the heaviest and superheavy elements, for their lecturers, their advisers and for the practicing scientists in the field – chemists and physicists - as the most complete source of reference about our today's knowledge of the chemistry of transactinides and superheavy elements. However, besides a number of very detailed discussions for the experts this book shall also provide interesting and easy to read material for teachers who are interested in this subject, for those chemists and physicists who are not experts in the field and for our interested fellow scientists in adjacent fields. Special emphasis is laid on an extensive coverage of the original literature in the reference part of each of the eight chapters to facilitate further and deeper studies of specific aspects. The index for each chapter should provide help to easily find a desired topic and to use this book as a convenient source to get fast access to a desired topic. Superheavy elements – chemical elements which are much heavier than those which we know of from our daily life – are a persistent dream in human minds and the kernel of science fiction literature for about a century. |
| definition of theoretical chemistry: A Comprehensive Treatise on Inorganic and Theoretical Chemistry: Ra and Ac families, Be, Mg, Zn, Cd, Hg Joseph William Mellor, 1923 |
| definition of theoretical chemistry: Theoretical Chemistry R N Dixon, C Thomson, 2007-10-31 Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years The Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume. |
| definition of theoretical chemistry: Non-covalent Interactions Pavel Hobza, Klaus Müller-Dethlefs, 2010 Co-authored by an experimentalist (Klaus M3ller-Dethlefs ) and theoretician (Pavel Hobza), the aim of this book is to provide a general introduction into the science behind non-covalent interactions and molecular complexes using some important experimental and theoretical methods and approaches. |
| definition of theoretical chemistry: A Comprehensive Treatise on Inorganic and Theoretical Chemistry: B, Al, Ga, In, Tl, Sc, Ce, and Rare Earth Metals, C (Part I) Joseph William Mellor, 1924 |
| definition of theoretical 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. |
| definition of theoretical chemistry: Introduction to Relativistic Quantum Chemistry Kenneth G. Dyall, Knut Faegri Jr., 2007-04-19 This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity. |
| definition of theoretical chemistry: Frontiers in Chemistry: Rising Stars Steve Suib, Huangxian Ju, Serge Cosnier, Bunsho Ohtani, John D. Wade, Gil Garnier, Nosang Vincent Myung, Luís D. Carlos, Michael Kassiou, Fan Zhang, Iwao Ojima, Pellegrino Musto, Tony D. James, Thomas S. Hofer, Sam P. De Visser, 2020-04-17 The Frontiers in Chemistry Editorial Office team are delighted to present the inaugural “Frontiers in Chemistry: Rising Stars” article collection, showcasing the high-quality work of internationally recognized researchers in the early stages of their independent careers. All Rising Star researchers featured within this collection were individually nominated by the Journal’s Chief Editors in recognition of their potential to influence the future directions in their respective fields. The work presented here highlights the diversity of research performed across the entire breadth of the chemical sciences, and presents advances in theory, experiment and methodology with applications to compelling problems. This Editorial features the corresponding author(s) of each paper published within this important collection, ordered by section alphabetically, highlighting them as the great researchers of the future. The Frontiers in Chemistry Editorial Office team would like to thank each researcher who contributed their work to this collection. We would also like to personally thank our Chief Editors for their exemplary leadership of this article collection; their strong support and passion for this important, community-driven collection has ensured its success and global impact. Laurent Mathey, PhD Journal Development Manager |
| definition of theoretical chemistry: Computational Thermochemistry Karl K. Irikura, 1998 Comprises 20 contributions which grew from the August 1996 symposium. Representative paper topics include estimating phase- change enthalpies and entropies, electrostatic-covalent model parameters for molecular modeling, complete basis-set thermochemistry and kinetics, modeling free energies of solvation and transfer, use of density functional methods to compute heats of reaction, and a density functional study of periodic trends in bond energies. Together the contributions describe all the major methods used for estimating or predicting molecular thermochemistry. Appends information on software and databases for thermochemistry, essential statistical thermodynamics, and worked examples. Annotation copyrighted by Book News, Inc., Portland, OR |
| definition of theoretical chemistry: Relativistic Quantum Chemistry Markus Reiher, Alexander Wolf, 2009-05-13 Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists. |
| definition of theoretical chemistry: Plasma Chemistry Alexander Fridman, 2008-05-05 Providing a fundamental introduction to all aspects of modern plasma chemistry, this book describes mechanisms and kinetics of chemical processes in plasma, plasma statistics, thermodynamics, fluid mechanics and electrodynamics, as well as all major electric discharges applied in plasma chemistry. Fridman considers most of the major applications of plasma chemistry, from electronics to thermal coatings, from treatment of polymers to fuel conversion and hydrogen production and from plasma metallurgy to plasma medicine. It is helpful to engineers, scientists and students interested in plasma physics, plasma chemistry, plasma engineering and combustion, as well as chemical physics, lasers, energy systems and environmental control. The book contains an extensive database on plasma kinetics and thermodynamics and numerical formulas for practical calculations related to specific plasma-chemical processes and applications. Problems and concept questions are provided, helpful in courses related to plasma, lasers, combustion, chemical kinetics, statistics and thermodynamics, and high-temperature and high-energy fluid mechanics. |
| definition of theoretical chemistry: Equilibrium Molecular Structures Jean Demaison, James E. Boggs, Attila G. Csaszar, 2016-04-19 Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of structure and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these |
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