Handbook Of Computational Quantum Chemistry
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Author | : David B. Cook |
Publisher | : Courier Corporation |
Total Pages | : 852 |
Release | : 2005-08-02 |
Genre | : Science |
ISBN | : 0486443078 |
Download Handbook of Computational Quantum Chemistry Book in PDF, Epub and Kindle
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 | : Jerzy Leszczynski |
Publisher | : Springer Science & Business Media |
Total Pages | : 1451 |
Release | : 2012-01-13 |
Genre | : Science |
ISBN | : 9400707118 |
Download Handbook of Computational Chemistry Book in PDF, Epub and Kindle
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
Author | : Jay Martin Anderson |
Publisher | : Courier Corporation |
Total Pages | : 177 |
Release | : 2012-12-13 |
Genre | : Science |
ISBN | : 0486151484 |
Download Mathematics for Quantum Chemistry Book in PDF, Epub and Kindle
Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.
Author | : Joseph J W McDouall |
Publisher | : Royal Society of Chemistry |
Total Pages | : 252 |
Release | : 2015-11-09 |
Genre | : Science |
ISBN | : 1782625860 |
Download Computational Quantum Chemistry Book in PDF, Epub and Kindle
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 | : Tim Clark |
Publisher | : Wiley-Interscience |
Total Pages | : 362 |
Release | : 1985-08-07 |
Genre | : Mathematics |
ISBN | : |
Download A Handbook of Computational Chemistry Book in PDF, Epub and Kindle
Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.
Author | : Richard Dronskowski |
Publisher | : John Wiley & Sons |
Total Pages | : 300 |
Release | : 2008-01-08 |
Genre | : Science |
ISBN | : 3527612297 |
Download Computational Chemistry of Solid State Materials Book in PDF, Epub and Kindle
This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.
Author | : Christopher J. Cramer |
Publisher | : John Wiley & Sons |
Total Pages | : 624 |
Release | : 2013-04-29 |
Genre | : Science |
ISBN | : 1118712277 |
Download Essentials of Computational Chemistry Book in PDF, Epub and Kindle
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 | : Errol G. Lewars |
Publisher | : Springer Nature |
Total Pages | : 757 |
Release | : |
Genre | : |
ISBN | : 3031514432 |
Download Computational Chemistry Book in PDF, Epub and Kindle
Author | : David Branston Cook |
Publisher | : |
Total Pages | : 805 |
Release | : 1998 |
Genre | : Quantum chemistry |
ISBN | : 9781621987314 |
Download Handbook of Computational Quantum Chemistry Book in PDF, Epub and Kindle
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 | : Robert Zaleśny |
Publisher | : Springer Science & Business Media |
Total Pages | : 522 |
Release | : 2011-03-21 |
Genre | : Science |
ISBN | : 9048128536 |
Download Linear-Scaling Techniques in Computational Chemistry and Physics Book in PDF, Epub and Kindle
"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.