Discrete Mathematical Chemistry PDF Download
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Author: Pierre Hansen
Publisher: American Mathematical Soc.
ISBN: 0821809873
Category : Mathematics
Languages : en
Pages : 418
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Book Description
Twenty-nine papers from the March 1998 workshop connect issues between chemistry, discrete mathematics, and computer science. Participants discussed theoretical problems of chemistry expressed by discrete mathematics, chemical graph algorithms, coding theory applied to chemistry, applications of discrete mathematics in the chemical industry, open problems and directions for research in discrete mathematical chemistry, and software for discrete mathematical chemistry. Specific topics include isomorphism rejection in structure generation programs, fast embeddings for planar molecular graphs, geometric symmetry and chemical equivalence, and numerical solution of the Laplace equation in chemical space. Annotation copyrighted by Book News, Inc., Portland, OR.
Author: Pierre Hansen
Publisher: American Mathematical Soc.
ISBN: 0821809873
Category : Mathematics
Languages : en
Pages : 418
Get Book Here
Book Description
Twenty-nine papers from the March 1998 workshop connect issues between chemistry, discrete mathematics, and computer science. Participants discussed theoretical problems of chemistry expressed by discrete mathematics, chemical graph algorithms, coding theory applied to chemistry, applications of discrete mathematics in the chemical industry, open problems and directions for research in discrete mathematical chemistry, and software for discrete mathematical chemistry. Specific topics include isomorphism rejection in structure generation programs, fast embeddings for planar molecular graphs, geometric symmetry and chemical equivalence, and numerical solution of the Laplace equation in chemical space. Annotation copyrighted by Book News, Inc., Portland, OR.
Author: D H Rouvray
Publisher: Elsevier
ISBN: 0857099612
Category : Science
Languages : en
Pages : 400
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Book Description
This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis of new drugs and agrochemicals are of especial importance. The book's prime focus is on the role played by topological indices in the description and characterisation of molecular species. The Wiener index along with a variety of other major topological indices, are discussed with particular reference to the powerful and much used connectivity indices. In this book an international team of leading experts review their respective fields and present their findings.The considerable benefits offered by topological indices in the investigation of chemical problems in science, medicine, and industry are highlighted. The volume records proceedings of the Harry Wiener Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001, and serves as a fitting tribute to the chemical contributions of the late Harry Wiener. - Focuses on the role played by topological indices in the description and characterisation of molecular species - Records the proceedings of the Harry Weiner Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001 - Along with a variety of other major topological indices, the Wiener index is discussed with particular reference to the powerful and much-used connectivity indices
Author: B. V. Senthil Kumar
Publisher: CRC Press
ISBN: 0429624743
Category : Computers
Languages : en
Pages : 275
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Book Description
This book contains fundamental concepts on discrete mathematical structures in an easy to understand style so that the reader can grasp the contents and explanation easily. The concepts of discrete mathematical structures have application to computer science, engineering and information technology including in coding techniques, switching circuits, pointers and linked allocation, error corrections, as well as in data networking, Chemistry, Biology and many other scientific areas. The book is for undergraduate and graduate levels learners and educators associated with various courses and progammes in Mathematics, Computer Science, Engineering and Information Technology. The book should serve as a text and reference guide to many undergraduate and graduate programmes offered by many institutions including colleges and universities. Readers will find solved examples and end of chapter exercises to enhance reader comprehension. Features Offers comprehensive coverage of basic ideas of Logic, Mathematical Induction, Graph Theory, Algebraic Structures and Lattices and Boolean Algebra Provides end of chapter solved examples and practice problems Delivers materials on valid arguments and rules of inference with illustrations Focuses on algebraic structures to enable the reader to work with discrete structures
Author: S.M. Blinder
Publisher: Elsevier
ISBN: 0128137010
Category : Science
Languages : en
Pages : 426
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Book Description
Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. - Brings together the most important aspects and recent advances in theoretical and computational chemistry - Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers - Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry
Author: Subhash C. Basak
Publisher: Elsevier
ISBN: 1681081970
Category : Science
Languages : en
Pages : 378
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Book Description
Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 1 includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more. - Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry - Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics - Revised 2015 edition includes a new chapter on the current landscape of hierarchical QSAR modelling - About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology
Author: Adalbert Kerber
Publisher: Walter de Gruyter
ISBN: 3110254077
Category : Science
Languages : en
Pages : 521
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Book Description
More than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope This work provides an introduction to mathematical modeling of molecules and the resulting applications (structure generation, structure elucidation, QSAR/QSPR etc.). Most chemists have experimented with some software that represents molecules in an electronic form, and such models and applications are of increasing interest in diverse and growing fields such as drug discovery, environmental science and metabolomics. Furthermore, structure generation remains the only way to systematically create molecules that are not (yet) present in a database. This book starts with the mathematical theory behind representing molecules, explaining chemical concepts in mathematical terms and providing exercises that can be completed online. The later chapters cover applications of the theory, with detailed explanations on QSPR and QSAR investigations and finally structure elucidation combining mass spectrometry and structure generation. This book is aimed in particular at the users of structure generation methods and corresponding techniques, but also for those interested in teaching and learning mathematical chemistry, and for software designers in chemoinformatics.
Author: Gary Haggard
Publisher: Cengage Learning
ISBN: 9780534495015
Category : Computers
Languages : en
Pages : 0
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Book Description
Master the fundamentals of discrete mathematics with DISCRETE MATHEMATICS FOR COMPUTER SCIENCE with Student Solutions Manual CD-ROM! An increasing number of computer scientists from diverse areas are using discrete mathematical structures to explain concepts and problems and this mathematics text shows you how to express precise ideas in clear mathematical language. Through a wealth of exercises and examples, you will learn how mastering discrete mathematics will help you develop important reasoning skills that will continue to be useful throughout your career.
Author: David Z. Goodson
Publisher: John Wiley & Sons
ISBN: 1118135172
Category : Science
Languages : en
Pages : 408
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Book Description
Mathematical Methods for Physical and Analytical Chemistry presents mathematical and statistical methods to students of chemistry at the intermediate, post-calculus level. The content includes a review of general calculus; a review of numerical techniques often omitted from calculus courses, such as cubic splines and Newton’s method; a detailed treatment of statistical methods for experimental data analysis; complex numbers; extrapolation; linear algebra; and differential equations. With numerous example problems and helpful anecdotes, this text gives chemistry students the mathematical knowledge they need to understand the analytical and physical chemistry professional literature.
Author: U.S. Gupta
Publisher: Pearson Education India
ISBN: 9332537224
Category :
Languages : en
Pages : 687
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Book Description
Discrete Mathematical Structures provides comprehensive, reasonably rigorous and simple explanation of the concepts with the help of numerous applications from computer science and engineering. Every chapter is equipped with a good number of solved examples that elucidate the definitions and theorems discussed. Chapter-end exercises are graded, with the easier ones in the beginning and then the complex ones, to help students for easy solving.
Author: Martin Erickson
Publisher: CRC Press
ISBN: 1439816174
Category : Computers
Languages : en
Pages : 281
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Book Description
Methods Used to Solve Discrete Math ProblemsInteresting examples highlight the interdisciplinary nature of this areaPearls of Discrete Mathematics presents methods for solving counting problems and other types of problems that involve discrete structures. Through intriguing examples, problems, theorems, and proofs, the book illustrates the relation
