Essentials Of Computational Chemistry
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Author |
: Christopher J. Cramer |
Publisher |
: John Wiley & Sons |
Total Pages |
: 624 |
Release |
: 2013-04-29 |
ISBN-10 |
: 9781118712276 |
ISBN-13 |
: 1118712277 |
Rating |
: 4/5 (76 Downloads) |
Synopsis Essentials of Computational Chemistry by : Christopher J. Cramer
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.
Author |
: Christopher J. Cramer |
Publisher |
: John Wiley & Sons |
Total Pages |
: 630 |
Release |
: 2004-10-29 |
ISBN-10 |
: 9780470091821 |
ISBN-13 |
: 0470091827 |
Rating |
: 4/5 (21 Downloads) |
Synopsis Essentials of Computational Chemistry by : Christopher J. Cramer
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.
Author |
: Christopher J. Cramer |
Publisher |
: Wiley |
Total Pages |
: 618 |
Release |
: 2005-06-24 |
ISBN-10 |
: 9780470091838 |
ISBN-13 |
: 0470091835 |
Rating |
: 4/5 (38 Downloads) |
Synopsis Essentials of Computational Chemistry by : Christopher J. Cramer
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.
Author |
: Frank Jensen |
Publisher |
: John Wiley & Sons |
Total Pages |
: 1056 |
Release |
: 2016-12-14 |
ISBN-10 |
: 9781118825952 |
ISBN-13 |
: 1118825950 |
Rating |
: 4/5 (52 Downloads) |
Synopsis Introduction to Computational Chemistry by : Frank Jensen
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
Author |
: Joseph J W McDouall |
Publisher |
: Royal Society of Chemistry |
Total Pages |
: 252 |
Release |
: 2015-11-09 |
ISBN-10 |
: 9781782625865 |
ISBN-13 |
: 1782625860 |
Rating |
: 4/5 (65 Downloads) |
Synopsis Computational Quantum Chemistry by : Joseph J W McDouall
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.
Author |
: Errol G. Lewars |
Publisher |
: Springer Science & Business Media |
Total Pages |
: 474 |
Release |
: 2007-05-08 |
ISBN-10 |
: 9780306483912 |
ISBN-13 |
: 0306483912 |
Rating |
: 4/5 (12 Downloads) |
Synopsis Computational Chemistry by : Errol G. Lewars
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.
Author |
: David B. Cook |
Publisher |
: Courier Corporation |
Total Pages |
: 852 |
Release |
: 2005-08-02 |
ISBN-10 |
: 9780486443072 |
ISBN-13 |
: 0486443078 |
Rating |
: 4/5 (72 Downloads) |
Synopsis Handbook of Computational Quantum Chemistry by : David B. Cook
This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.
Author |
: Ram Yatan Prasad |
Publisher |
: CRC Press |
Total Pages |
: 715 |
Release |
: 2021-03-10 |
ISBN-10 |
: 9781000344691 |
ISBN-13 |
: 100034469X |
Rating |
: 4/5 (91 Downloads) |
Synopsis Computational Quantum Chemistry by : Ram Yatan Prasad
Computational Quantum Chemistry, Second Edition, is an extremely useful tool for teaching and research alike. It stipulates information in an accessible manner for scientific investigators, researchers and entrepreneurs. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods. The book consists of a wider range of applications in each chapter. It also provides a number of references which will be useful for academic and industrial researchers. It includes a large number of worked-out examples and unsolved problems for enhancing the computational skill of the users. Features Includes comprehensive coverage of most essential basic concepts Achieves greater clarity with improved planning of topics and is reader-friendly Deals with the mathematical techniques which will help readers to more efficient problem solving Explains a structured approach for mathematical derivations A reference book for academicians and scientific investigators Ram Yatan Prasad, PhD, DSc (India), DSc (hc) Colombo, is a Professor of Chemistry and former Vice Chancellor of S.K.M University, Jharkhand, India. Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an Assistant Professor of Chemistry at Vinoba Bhave University, India.
Author |
: Michael P. Mueller |
Publisher |
: Springer Science & Business Media |
Total Pages |
: 277 |
Release |
: 2007-05-08 |
ISBN-10 |
: 9780306475665 |
ISBN-13 |
: 0306475669 |
Rating |
: 4/5 (65 Downloads) |
Synopsis Fundamentals of Quantum Chemistry by : Michael P. Mueller
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.
Author |
: Steven M. Bachrach |
Publisher |
: John Wiley & Sons |
Total Pages |
: 653 |
Release |
: 2014-04-07 |
ISBN-10 |
: 9781118291924 |
ISBN-13 |
: 1118291921 |
Rating |
: 4/5 (24 Downloads) |
Synopsis Computational Organic Chemistry by : Steven M. Bachrach
The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.