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Theoretical Chemistry For Experimental Chemists
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Book Synopsis Theoretical Chemistry for Experimental Chemists by : Kazuyoshi Tanaka
Download or read book Theoretical Chemistry for Experimental Chemists written by Kazuyoshi Tanaka and published by Springer Nature. This book was released on 2020-08-28 with total page 201 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications based on the electronic structure analyses of actual systems. As the book demonstrates, these analyses can deepen our understanding of a variety of chemical phenomena, including the chemical reactivities and electronic properties of substances, in a bottom-up manner. By illustrating how electronic structure analyses can be effectively applied, the book introduces readers to the impressive potential of theoretical chemistry, which they can adapt for their own purposes, and without having to suffer through a parade of complex formulae.
Book Synopsis An Introduction to Theoretical Chemistry by : Jack Simons
Download or read book An Introduction to Theoretical Chemistry written by Jack Simons and published by Cambridge University Press. This book was released on 2003-03-20 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.
Book Synopsis Relativistic Methods for Chemists by : Maria Barysz
Download or read book Relativistic Methods for Chemists written by Maria Barysz and published by Springer Science & Business Media. This book was released on 2010-04-15 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt: “Relativistic Methods for Chemists”, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element’s chemistry. The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation. This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.
Book Synopsis Theoretical Chemistry for Advanced Nanomaterials by : Taku Onishi
Download or read book Theoretical Chemistry for Advanced Nanomaterials written by Taku Onishi and published by Springer Nature. This book was released on 2020-02-03 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.
Book Synopsis Theoretical Treatment of Large Molecules and Their Interactions by : Zvonimir B. Maksic
Download or read book Theoretical Treatment of Large Molecules and Their Interactions written by Zvonimir B. Maksic and published by Springer Science & Business Media. This book was released on 2013-03-07 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt: The French chemist Marcelin Berthelot put forward a classical and by now an often cited sentence revealing the quintessence of the chemical science: "La Chimie cree son objet". This is certainly true because the largest number of molecular compounds were and are continuously synthesized by chemists themselves. However, modern computational quantum chemistry has reached a state of maturity that one can safely say: "La Chimie Theorique cree son objet" as well. Indeed, modern theoretical chemistry is able today to provide reliable results on elusive systems such as short living species, reactive intermediates and molecules which will perhaps never be synthesized because of one or another type of instability. It is capable of yielding precious information on the nature of the transition states, reaction paths etc. Additionally, computational chemistry gives some details of the electronic and geometric structure of molecules which remain hidden in experimental examinations. Hence, it follows that powerful numerical techniques have substantially enlarged the domain of classical chemistry. On the other hand, interpretive quantum chemistry has provided a conceptual framework which enabled rationalization and understanding of the precise data offered either by experiment or theory. It is modelling which gives a penetrating insight into the chemical phenomena and provides order in raw experimental results which would otherwise represent just a large catalogue of unrelated facts.
Book Synopsis Mathematical Challenges from Theoretical/Computational Chemistry by : National Research Council
Download or read book Mathematical Challenges from Theoretical/Computational Chemistry written by National Research Council and published by National Academies Press. This book was released on 1995-03-29 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Theoretical Chemistry by : National Research Council (U.S.). Panel on Theoretical Chemistry
Download or read book Theoretical Chemistry written by National Research Council (U.S.). Panel on Theoretical Chemistry and published by . This book was released on 1966 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Chemistry by : Simperler
Download or read book Computational Chemistry written by Simperler and published by Wiley-Blackwell. This book was released on 2017-11-10 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook is based on a workshop called Applied Computational Chemistry for Synthetic Chemists, designed and run by the EPSRC UK National Service for Computational Chemistry Software (NSCCS). The workshop lectures were developed in collaboration with synthetic chemists in order to identify their needs, and these workshop lectures form the backbone of the textbook. Topics covered include: * Conformational analysis * Molecular geometries * Reaction mechanisms and barriers * Energies * Orbitals and bonding * Charge distributions * Solvent effects * NMR spectroscopy * UV/Vis spectroscopy * Modelling larger molecules The book begins by covering molecular geometries, as these are part of the input that a user must explicitly supply to any program. It then goes on to explain some of the details of calculating molecular energies at particular geometries, as these are partly hidden from users of a program once the methods have been specified. Computational Chemistry: An Experimentalist's Guide uses simple but effective language to let an experimentalist join the world of thoughts of a computationalist. The material is introductory, yet many more advanced concepts that are now readily computable (such as Nuclear Magnetic Resonance spectroscopy) are covered, without getting in the way of developing practical experience, coupled with the ability to think through and solve problems that may occur. Thought experiments are provided to support each of the chapters, describing the thought processes a person should go through when performing a calculation or a series of calculations. The book is software agnostic: no specific software packages are required, as all of the calculations can be carried out with different software packages that are widely available. The authors explain the process of modelling molecular science problems as a series of computable steps, explaining their limitations and highlighting potential errors and pitfalls. This book will serve as bridge that will allow an experimental chemist - or any molecular science researcher - to use computational chemistry effectively. The book explains how to think like a computational chemist, i.e. how to translate a problem in the lab into a calculation or series of calculations.
Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra
Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Modeling Marvels by : Errol G. Lewars
Download or read book Modeling Marvels written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2008-12-05 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this highly original book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating. This is the first book to feature compounds/classes of compounds of theoretical interest that have been studied theoretically but have defied synthesis. It is hoped that this collection of idiosyncratic molecules will appeal to chemists who find the study of chemical oddities interesting and, on occasion, even rewarding.
Book Synopsis Introduction to Theoretical Organic Chemistry and Molecular Modelling by : William B. Smith
Download or read book Introduction to Theoretical Organic Chemistry and Molecular Modelling written by William B. Smith and published by Wiley-VCH. This book was released on 1996-07-11 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Introduction to Theoretical Organic Chemistry" provides an introduction for chemists with a limited mathematical background, yet need a working understanding of quantum chemistry as applied to problems in organic chemistry. This book is unique in that it is written at the level of the advanced undergraduate or beginning graduate student in organic chemistry, whose exposure to theoretical chemistry is relatively recent. It fills a niche in that most books on theoretical organic chemistry are written by theoretical or computational chemists, whereas this book is written by an organic chemist. The book covers molecular modeling computer software, and offers a useful guide to the scope and limitations of each program, along with specific examples of input and output for several of the most popular software. Numerous examples and exercises are provided.
Book Synopsis Theoretical Chemistry in Belgium by : Benoît Champagne
Download or read book Theoretical Chemistry in Belgium written by Benoît Champagne and published by Springer Science & Business Media. This book was released on 2013-10-16 with total page 277 pages. Available in PDF, EPUB and Kindle. Book excerpt: Readers of this volume can take a tour around the research locations in Belgium which are active in theoretical and computational chemistry. Selected researchers from Belgium present research highlights of their work. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.
Download or read book Pauling's Legacy written by Z.B. Maksic and published by Elsevier. This book was released on 1999-03-31 with total page 783 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theory and experiment in chemistry today provide a wealth of data, but such data have no meaning unless they are correctly interpreted by sound and transparent physical models. Linus Pauling was a grandmaster in the modelling of molecular properties. Indeed, many of his models have served chemistry for decades and that has been his lasting legacy for chemists all over the world. The aim of this book is to put such simple models into the language of modern quantum chemistry, thus providing a deeper justification for many of Pauling's ideas and concepts. However, it should be stressed that many contributions to this work, written by some of the world's most prominent theoretical chemists, do not merely follow Pauling's footprints. By taking his example, they made bold leaps forward to overcome the limitations of the old models, thereby opening new scientific vistas. This book is an important contribution to the chemical literature. It is an almost obligatory textbook for postgraduate students and postdoctoral researchers in physical chemistry, chemical physics and advanced physical organic chemistry.
Book Synopsis Applied Theoretical Organic Chemistry by : Dean J Tantillo
Download or read book Applied Theoretical Organic Chemistry written by Dean J Tantillo and published by World Scientific. This book was released on 2018-03-08 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice.Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research.Related Link(s)
Book Synopsis Computational Quantum Chemistry by : Joseph J W McDouall
Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
Book Synopsis Computational Theoretical Organic Chemistry by : Imre G. Csizmadia
Download or read book Computational Theoretical Organic Chemistry written by Imre G. Csizmadia and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: As a general rule any interdisciplinary subject and that includes Computational Theoretical Organic Chemistry (CTOC) incorporates people from the two overlaping areas. In this case the overlaping areas are Computational Theoretical Chemistry and Organic Chemistry. Since CTOC is a relatively young science, people continue to shift from their major discipline to this area. At this particular time in history we have to accept in CTOC people who were trained in Computational Theoretical Chemistry and do not know very much about Organic Chemistry, but more often the opposite case is operative Experimental Organic Chemistry who have not been exposed to Computational Theoretical Chemistry. This situation made NATO Advanced Study Institute in the field of CTOC necessary. The inhomogenity outlined above was present in the NATO Advanced Study Institute, held at Menton in July 1980, and to some degree it is noticable from the content of this volume. This book contains 20 contributions. The first contribution is an Introduc tion chapter in which the initiated experimental chemists are briefed about the subject matter. The last chapter describes very briefly the "Computational Laboratory" that was designed to help people with an experimental back ground in order to obtain some first hand experience. Between the first and the last chapters there are 18 contributions. These contributions were arranged in a spectrum from the exclusively method oriented papers to the applications of existing computational methods to problems of interest in Organic Chemistry.
Book Synopsis From Chemical Philosophy to Theoretical Chemistry by : Mary Jo Nye
Download or read book From Chemical Philosophy to Theoretical Chemistry written by Mary Jo Nye and published by Univ of California Press. This book was released on 1994-03-01 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: How did chemistry and physics acquire their separate identities, and are they on their way to losing them again? Mary Jo Nye has written a graceful account of the historical demarcation of chemistry from physics and subsequent reconvergences of the two, from Lavoisier and Dalton in the late eighteenth century to Robinson, Ingold, and Pauling in the mid-twentieth century. Using the notion of a disciplinary "identity" analogous to ethnic or national identity, Nye develops a theory of the nature of disciplinary structure and change. She discusses the distinctive character of chemical language and theories and the role of national styles and traditions in building a scientific discipline. Anyone interested in the history of scientific thought will enjoy pondering with her the question of whether chemists of the mid-twentieth century suspected chemical explanation had been reduced to physical laws, just as Newtonian mechanical philosophers had envisioned in the eighteenth century.
