Encyclopedia Of Computational Chemistry And Biochemistry And Molecular Chemistry
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| Author | : Lee Cerasale |
| Publisher | : |
| Total Pages | : 870 |
| Release | : 2013-04 |
| Genre | : Chemistry |
| ISBN | : 9781781542712 |
Local and global approaches covers recent developments in optimization techniques for addressing several computational chemistry and biochemistry and biology problems. The topics covered in this textbook include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking.
| Author | : Barbara Kirchner |
| Publisher | : Springer |
| Total Pages | : 197 |
| Release | : 2014-10-27 |
| Genre | : Science |
| ISBN | : 3662435829 |
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students
| Author | : Christopher J. Cramer |
| Publisher | : John Wiley & Sons |
| Total Pages | : 624 |
| Release | : 2013-04-29 |
| Genre | : Science |
| ISBN | : 1118712277 |
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 | : |
| Publisher | : Academic Press |
| Total Pages | : 314 |
| Release | : 2012-07-13 |
| Genre | : Science |
| ISBN | : 0123965071 |
Since its inception in 1945, this serial has provided critical and integrating articles written by research specialists that integrate industrial, analytical, and technological aspects of biochemistry, organic chemistry, and instrumentation methodology in the study of carbohydrates. The articles provide a definitive interpretation of the current status and future trends in carbohydrate chemistry and biochemistry. - Contributions from leading authorities - Informs and updates on all the latest developments in the field
| Author | : Errol G. Lewars |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 675 |
| Release | : 2010-11-10 |
| Genre | : Science |
| ISBN | : 9048138604 |
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 | : David C. Baker |
| Publisher | : Academic Press |
| Total Pages | : 194 |
| Release | : 2021-12-04 |
| Genre | : Science |
| ISBN | : 0323851126 |
Advances in Carbohydrate Chemistry and Biochemistry, Volume 80 highlights new advances in the field, with this new volume presenting interesting chapters on a range of topics, including Vinyl Sulfone-Modified Carbohydrates: Michael Acceptors and 2p Partners for the Synthesis of Functionalized Sugars, Enantiomerically Pure Carbocycles and Heterocycles and a Biographical Memoire for Leslie Hough. - Features contributions from leading authorities and industry experts who specialize in carbohydrate chemistry, biochemistry and research - Integrates the industrial, analytical and technological aspects of biochemistry, organic chemistry and instrumentation methodology in the study of carbohydrates - Informs and updates on all the latest developments in the field
| Author | : Errol G. Lewars |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 474 |
| Release | : 2007-05-08 |
| Genre | : Science |
| ISBN | : 0306483912 |
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 | : Remi Chauvin |
| Publisher | : Springer |
| Total Pages | : 582 |
| Release | : 2016-04-19 |
| Genre | : Science |
| ISBN | : 3319290223 |
This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.
| Author | : Errol Lewars |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 490 |
| Release | : 2003-03-31 |
| Genre | : Science |
| ISBN | : 9781402074226 |
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 | : Patrick Bultinck |
| Publisher | : CRC Press |
| Total Pages | : 829 |
| Release | : 2003-12-17 |
| Genre | : Science |
| ISBN | : 0824758633 |
Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.
