Algorithms for Chemical Computations PDF Download
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Author: Ralph E. Christoffersen
Publisher:
ISBN:
Category : Mathematics
Languages : en
Pages : 168
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Book Description
Author: Ralph E. Christoffersen
Publisher:
ISBN:
Category : Mathematics
Languages : en
Pages : 168
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Book Description
Author: Takashiro Akitsu
Publisher: Elsevier
ISBN: 0128232722
Category : Science
Languages : en
Pages : 280
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Book Description
Computational and Data-Driven Chemistry Using Artificial Intelligence: Volume 1: Fundamentals, Methods and Applications highlights fundamental knowledge and current developments in the field, giving readers insight into how these tools can be harnessed to enhance their own work. Offering the ability to process large or complex data-sets, compare molecular characteristics and behaviors, and help researchers design or identify new structures, Artificial Intelligence (AI) holds huge potential to revolutionize the future of chemistry. Volume 1 explores the fundamental knowledge and current methods being used to apply AI across a whole host of chemistry applications. Drawing on the knowledge of its expert team of global contributors, the book offers fascinating insight into this rapidly developing field and serves as a great resource for all those interested in exploring the opportunities afforded by the intersection of chemistry and AI in their own work. Part 1 provides foundational information on AI in chemistry, with an introduction to the field and guidance on database usage and statistical analysis to help support newcomers to the field. Part 2 then goes on to discuss approaches currently used to address problems in broad areas such as computational and theoretical chemistry; materials, synthetic and medicinal chemistry; crystallography, analytical chemistry, and spectroscopy. Finally, potential future trends in the field are discussed. Provides an accessible introduction to the current state and future possibilities for AI in chemistry Explores how computational chemistry methods and approaches can both enhance and be enhanced by AI Highlights the interdisciplinary and broad applicability of AI tools across a wide range of chemistry fields
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
Author: National Research Council
Publisher: National Academies Press
ISBN: 030917662X
Category : Mathematics
Languages : en
Pages : 143
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Book Description
Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Author: Ralph E. Christoffersen
Publisher:
ISBN: 9780608038377
Category :
Languages : en
Pages : 159
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Book Description
Author: Stephen Wilson
Publisher: Springer Science & Business Media
ISBN: 1461574161
Category : Science
Languages : en
Pages : 256
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Book Description
Recent years have seen the proliferation of new computer designs that employ parallel processing in one form or another in order to achieve maximum performance. Although the idea of improving the performance of computing machines by carrying out parts of the computation concurrently is not new (indeed, the concept was known to Babbage ), such machines have, until fairly recently, been confined to a few specialist research laboratories. Nowadays, parallel computers are commercially available and they are finding a wide range of applications in chemical calculations. The purpose of this volume is to review the impact that the advent of concurrent computation is already having, and is likely to have in the future, on chemical calculations. Although the potential of concurrent computation is still far from its full realization, it is already clear that it may turn out to be second in importance only to the introduction of the electronic digital computer itself.
Author: Jon Paul Janet
Publisher: American Chemical Society
ISBN: 0841299005
Category : Science
Languages : en
Pages : 189
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Book Description
Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important
Author: Christodoulos A. Floudas
Publisher: Springer Science & Business Media
ISBN: 147573218X
Category : Computers
Languages : en
Pages : 341
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Book Description
Optimization in Computational Chemistry and Molecular Biology: Local and Global Approaches covers recent developments in optimization techniques for addressing several computational chemistry and biology problems. A tantalizing problem that cuts across the fields of computational chemistry, biology, medicine, engineering and applied mathematics is how proteins fold. Global and local optimization provide a systematic framework of conformational searches for the prediction of three-dimensional protein structures that represent the global minimum free energy, as well as low-energy biomolecular conformations. Each contribution in the book is essentially expository in nature, but of scholarly treatment. The topics covered 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. Audience: The book is addressed not only to researchers in mathematical programming, but to all scientists in various disciplines who use optimization methods in solving problems in computational chemistry and biology.
Author: Jorge M. C. Marques
Publisher: Frontiers Media SA
ISBN: 2889637107
Category :
Languages : en
Pages : 145
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Book Description
This eBook is dedicated to Prof. William L. Hase, who passed away on Monday, March 23, 2020.
Author: David B. Cook
Publisher: Courier Corporation
ISBN: 0486443078
Category : Science
Languages : en
Pages : 852
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Book Description
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.
