Concepts And Methods In Modern Theoretical Chemistry

Author by : Swapan Kumar Ghosh
Languange : en
Publisher by : CRC Press
Format Available : PDF, ePub, Mobi
Total Read : 73
Total Download : 852
File Size : 44,7 Mb
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Description : 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 concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity. This book covers a wide range of subjects, including discussions on the following topics: DFT, particularly the functional and conceptual aspects Excited states, molecular electrostatic potentials, and intermolecular interactions General theoretical aspects and application to molecules Clusters and solids, electronic stress, and electron affinity difference The information theory and the virial theorem New periodic tables The role of the ionization potential Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This comprehensive book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.


Concepts Methods And Applications Of Quantum Systems In Chemistry And Physics

Author by : Yan A. Wang
Languange : en
Publisher by : Springer
Format Available : PDF, ePub, Mobi
Total Read : 26
Total Download : 474
File Size : 42,8 Mb
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Description : This edited, multi-author volume contains selected, peer–reviewed contributions based on the presentations given at the 21th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), held in Vancouver, Canada, in July 2016. This book is primarily aimed at scholars, researchers and graduate students working at universities and scientific laboratories and interested in the structure, properties, dynamics and spectroscopy of atoms, molecules, biological systems and condensed matter.


Chemoinformatics

Author by : Thomas Engel
Languange : en
Publisher by : John Wiley & Sons
Format Available : PDF, ePub, Mobi
Total Read : 63
Total Download : 386
File Size : 42,5 Mb
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Description : This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. The wide range of applications is presented in the corresponding book Applied Chemoinformatics - Achievements and Future Opportunities (ISBN 9783527342013). For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field.


Theoretical Chemistry

Author by : Henry Eyring
Languange : en
Publisher by :
Format Available : PDF, ePub, Mobi
Total Read : 55
Total Download : 610
File Size : 50,6 Mb
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Modern Techniques In Computational Chemistry Motecc 91

Author by : E. Clementi
Languange : en
Publisher by : Springer Science & Business Media
Format Available : PDF, ePub, Mobi
Total Read : 87
Total Download : 299
File Size : 40,9 Mb
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Computational Spectroscopy

Author by : Jörg Grunenberg
Languange : en
Publisher by : John Wiley & Sons
Format Available : PDF, ePub, Mobi
Total Read : 52
Total Download : 825
File Size : 50,7 Mb
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Description : Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.


Physical Methods In Modern Chemical Analysis

Author by : Theodore Kuwana
Languange : en
Publisher by : Elsevier
Format Available : PDF, ePub, Mobi
Total Read : 54
Total Download : 214
File Size : 54,6 Mb
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Description : Physical Methods in Modern Chemical Analysis, Volume 3 presents the fundamental principles, the instrumentation or necessary equipment, and applications of selected physical methodologies in chemical analysis. This volume contains chapters that discuss various topics on chemical analysis methods such as transform methods in chemistry; X-ray spectrometry; the principles of electrochemical measurements; and global optimization strategy for gas-chromatographic separations. The book will prove to be an excellent reference material for chemists, researchers, and students of chemistry.


Modern Electronic Structure Theory And Applications In Organic Chemistry

Author by : Ernest R. Davidson
Languange : en
Publisher by : World Scientific
Format Available : PDF, ePub, Mobi
Total Read : 82
Total Download : 576
File Size : 52,5 Mb
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Description : This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required.In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of ?-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial åã correlation that is known to be important in organic reactions.


Molecular Electromagnetism A Computational Chemistry Approach

Author by : Stephan P. A. Sauer
Languange : en
Publisher by : Oxford University Press
Format Available : PDF, ePub, Mobi
Total Read : 55
Total Download : 336
File Size : 40,7 Mb
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Description : A textbook for a one-semester course for students in chemistry, physics and nanotechnology, on the interaction of molecules with electric and magnetic fields as, for example, in light. The book provides the necessary background knowledge for simulating these interactions on computers with modern quantum chemical software.


Computational Organic Chemistry

Author by : Steven M. Bachrach
Languange : en
Publisher by : John Wiley & Sons
Format Available : PDF, ePub, Mobi
Total Read : 75
Total Download : 532
File Size : 53,8 Mb
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Description :