Author: Errol G. Lewars
Publisher: Springer Science & Business Media
Release Date: 2010-11-10
This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "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 Hueckel 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.
Author: Errol Lewars
Publisher: Springer Science & Business Media
Release Date: 2003-03-31
This work provides an overview of computational chemistry, explaining the basic underlying theory at a meaningful level that is not beyond beginners. The large number of references should make this book useful not only to undergraduates but also to graduate students and researchers.
This book consists of over 300 problems (and their solutions) in structural inorganic chemistry at the senior undergraduate and beginning graduate level. The topics covered comprise Atomic and Molecular Electronic States, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, and Crystal Structure. The central theme running through these topics is symmetry, molecular or crystalline. The problems collected in this volume originate in examination papers and take-home assignments that have been part of the teaching of the book's two senior authors' at The Chinese University of Hong Kong over the past four decades. The authors' courses include Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, X-Ray Crystallography, etc. The problems have been tested by generations of students taking these courses.
Author: Debarshi Kar Mahapatra
Publisher: Taylor & Francis
Release Date: 2017-11-20
This valuable new book, Handbook of Research on Medicinal Chemistry: Innovations and Methodologies, presents some of the latest advancements in the various fields of combinatorial chemistry, drug discovery, biochemical aspects, pharmacology of medicinal agents, current practical problems, and nutraceuticals. The editors keep the drug molecule as the central component of the volume and aim to explain the associated features essential to exhibiting pharmacological activity. With a unique combination of chapters in biology, clinical aspects, biochemistry, synthetic chemistry, medicine and technology, the volume provides broad exposure to the essential aspect of pharmaceuticals. The volume many important aspects of medicinal chemistry, including techniques in drug discovery pharmacological aspects of natural products chemical mediators: druggable targets advances in medicinal chemistry The field of medicinal chemistry is growing at an unprecedented pace, and this volume takes an interdisciplinary approach, covering a range of new research and new practices in the field. The volume takes into account the latest therapeutic guidelines put forward by the World Health Organization and the U.S Food and Drug Administration.. Topics include: drug design drug discovery natural products and supplements and nutraceuticals pharmaceutical approaches to sexual dysfunction drug resistance parasites new natural compounds and identification of new targets stereochemistry aspects in medicinal chemistry common drug interactions in daily practices Handbook of Research on Medicinal Chemistry: Innovations and Methodologies will be a valuable addition to the bookshelves of pharmaceutical scientists and faculty as well as for industry professionals.
Author: Peter W. Atkins
Publisher: Oxford University Press
Release Date: 2011
This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.
Author: Tamás Veszprémi
Publisher: Springer Science & Business Media
Release Date: 2012-12-06
`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
Author: K. I. Ramachandran
Publisher: Springer Science & Business Media
Release Date: 2008-06-13
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Author: John Z. H. Zhang
Publisher: World Scientific
Release Date: 1999
This book gives an updated and detailed presentation of modern quantum-mechanical treatments and practical computational methods for dynamical processes of small molecular systems. The main emphasis is on the recent development of successful theories and computational methods for the reactive scattering process. Specific applications are given in detail for a number of benchmark chemical reaction systems in the gas phase and gas surface. Differing from traditional physics books focusing on abstract collision theory for elastic collisions, the book has been written in a fashion in which the development of general reactive or rearrangement scattering theory is accompanied by practical applications for realistic reaction systems.
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
Release Date: 2005-05-06
REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari This volume, like those prior to it, features chapters by expertsin various fields of computational chemistry. TOPICS COVERED INVolume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATECHEMISTRY; MOLECULAR QUANTUM SIMILARITY; ENUMERATING MOLECULES;VARIABLE SELECTION; BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANNMETHODS; AND DATA SOURCES AND COMPUTATIONAL APPROACHES FORGENERATING MODELS OF GENE REGULATORY NETWORKS. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuablereference to methods and techniques in computationalchemistry." --JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriatearticle in the highly successful Reviews in ComputationalChemistry. The basic philosophy of the editors seems to be to helpthe authors produce chapters that are complete, accurate, clear,and accessible to experimentalists (in particular) and othernonspecialists (in general)." --JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
"Macromolecules" provides a broad survey of the entire subject; integrated representations of chemistry, physics, and technology; precise descriptions and definitions of basic phenomena; and balanced treatments of facts and theory. The book series thus intends to bridge the gap between introductory textbooks and the highly specialized texts and monographs that cover only part of polymer science and technology. Volume I is concerned with the fundamentals of chemical structure and principles of synthesis of macromolecules: constitution, configuration, conformation, polymerization equilibria, polymerization mechanisms (ionic, coordination, free-radical, step reactions, including solid-state and biochemical polymerizations), polymer reactions, and strategies for defined polymer architectures. Volume II discusses individual polymers and their industrial syntheses, Volume III the fundamentals of physical structures and properties, and Volume IV the processing and application of polymers as plastics, fibers, elastomers, thickeners, etc. The world of macromolecules in a nutshell.
Author: Herman F. Mark
Release Date: 2004-10-12
This third Edition is a completely new version in a new century of the Encyclopedia of Polymer Science and Technology. The new edition will bring the state-of-the-art up to the 21st century, with coverage of nanotechnology, new imaging and analytical techniques, new methods of controlled polymer architecture, biomimetics, and more. New topics covered include nanotechnology, AFM, MALDI, biomimetics, and genetic methods, of increasing importance since 1990 and will also bring up-to-date coverage of traditional topics of continuing interest. This edition will publish in 3 Parts of 4 volumes each. Each Part will be an A-Z selection of the newest articles available in the online edition of this encyclopedia. A list of the titles to appear in Part I can be viewed by clicking "What's New" at www.mrw.interscience.wiley.com/epst. Titles for Parts II and III will appear there as well when available.
This book provides a comprehensive treatment of the principles and applications of quantum mechanics with equal emphasis on concept building and problem solving. The book follows an integrated approach to expose the students to applications of quantum mechanics in both physics and chemistry streams. A chapter is devoted to biological applications as well, to evince the interest of the students pursuing courses in Biotechnology and Bioinformatics. Such unique organization of the book makes it suitable for both Quantum Mechanics and Quantum Chemistry courses, where the common areas like molecular structure and spectroscopy are emphasized. The book, in its second edition, continues to serve as an ideal textbook for the first-year postgraduate students of both physics and chemistry as well as for senior undergraduate students pursuing honours courses in these disciplines. It has been thoroughly revised and enlarged with the introduction of a new chapter on “Quantum Statistics and Planck's Law of Black-Body Radiation”, some important sections in various chapters and more worked-out examples. The book helps students learn difficult concepts of quantum mechanics with simpler mathematics and intuitive language, but without sacrificing rigour. It has informal classroom type approach suitable for self-learning. Key Features • Gives about 200 worked-out examples and chapter-end problems with hints and answers related to different areas of modern science including biology. • Highlights important technological developments based on Quantum Mechanics, such as electron microscope, scanning tunnelling microscope, lasers, Raman spectroscopy and Nuclear Magnetic Resonance (NMR). • Provides adequate number of illustrations. • Includes detailed mathematical derivations separately in Appendices for a more rigorous approach.
Author: Wai-Kee Li
Publisher: Oxford University Press, USA
Release Date: 2008-06-02
An English edition of a textbook based on teaching at the final year undergraduate and graduate level. It presents structure and bonding, generalizations of structural trends, crystallographic data, as well as highlights from the recent literature.
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