Computer Prediction Of Chemical Reactivity
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Computer Prediction Of Chemical Reactivity
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Author :
language : en
Publisher:
Release Date : 1989
Computer Prediction Of Chemical Reactivity written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989 with Chemical reactions categories.
Computer Prediction Of Chemical Reactivity
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Author :
language : en
Publisher:
Release Date : 1989
Computer Prediction Of Chemical Reactivity written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989 with categories.
Computer Chemistry
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Author : Mario Marsili
language : en
Publisher: CRC Press
Release Date : 2017-07-28
Computer Chemistry written by Mario Marsili and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-07-28 with Science categories.
Computer Chemistry illustrates the methods and philosophies of how a computer can be instructed to "understand" chemical facts, formulas and rules. It focuses on discussions of all of the major sections in both theoretical framework and practical application through examples. It includes the Synthesis Design Systems for the simulation of chemical reactions, the Structure Elucidation Systems for the interpretation of spectral data, the Molecular Modelling Systems for the visualization of chemical structures and the calculation of physico-chemical parameters.
Epa 200 B
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Author :
language : en
Publisher:
Release Date : 1995-06
Epa 200 B written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-06 with categories.
Epa National Publications Catalog
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Author : United States. Environmental Protection Agency
language : en
Publisher:
Release Date : 1995
Epa National Publications Catalog written by United States. Environmental Protection Agency and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Environmental protection categories.
Introduction To Computational Chemistry
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Author : Frank Jensen
language : en
Publisher: John Wiley & Sons
Release Date : 2013-03-22
Introduction To Computational Chemistry written by Frank Jensen and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-22 with Science categories.
Introduction to Computational Chemistry, Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.
Chemical Reaction Networks
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Author : Oleg N. Temkin
language : en
Publisher: CRC Press
Release Date : 2020-07-24
Chemical Reaction Networks written by Oleg N. Temkin and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-07-24 with Science categories.
Over the last decade, increased attention to reaction dynamics, combined with the intensive application of computers in chemical studies, mathematical modeling of chemical processes, and mechanistic studies has brought graph theory to the forefront of research. It offers an advanced and powerful formalism for the description of chemical reactions and their intrinsic reaction mechanisms. Chemical Reaction Networks: A Graph-Theoretical Approach elegantly reviews and expands upon graph theory as applied to mechanistic theory, chemical kinetics, and catalysis. The authors explore various graph-theoretical approaches to canonical representation, numbering, and coding of elementary steps and chemical reaction mechanisms, the analysis of their topological structure, the complexity estimation, and classification of reaction mechanisms. They discuss topologically distinctive features of multiroute catalytic and noncatalytic and chain reactions involving metal complexes. With it's careful balance of clear language and mathematical rigor, the presentation of the authors' significant original work, and emphasis on practical applications and examples, Chemical Reaction Networks: A Graph Theoretical Approach is both an outstanding reference and valuable tool for chemical research.
Statistical Modelling Of Molecular Descriptors In Qsar Qspr
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Author : Matthias Dehmer
language : en
Publisher: John Wiley & Sons
Release Date : 2012-09-13
Statistical Modelling Of Molecular Descriptors In Qsar Qspr written by Matthias Dehmer and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-09-13 with Medical categories.
This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.
Artificial Intelligence In Drug Discovery
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Author : Nathan Brown
language : en
Publisher: Royal Society of Chemistry
Release Date : 2020-11-04
Artificial Intelligence In Drug Discovery written by Nathan Brown and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-04 with Computers categories.
Following significant advances in deep learning and related areas interest in artificial intelligence (AI) has rapidly grown. In particular, the application of AI in drug discovery provides an opportunity to tackle challenges that previously have been difficult to solve, such as predicting properties, designing molecules and optimising synthetic routes. Artificial Intelligence in Drug Discovery aims to introduce the reader to AI and machine learning tools and techniques, and to outline specific challenges including designing new molecular structures, synthesis planning and simulation. Providing a wealth of information from leading experts in the field this book is ideal for students, postgraduates and established researchers in both industry and academia.
Artificial Intelligence For Chemical Sciences
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Author : Shrikaant Kulkarni
language : en
Publisher: CRC Press
Release Date : 2025-05-09
Artificial Intelligence For Chemical Sciences written by Shrikaant Kulkarni and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-05-09 with Computers categories.
Chemists are increasingly employing artificial intelligence (AI) for diversified applications. This new volume explores the use of AI and its various computer-aided applications for the design of new drugs and chemical products, for toxicity prediction and biodegradation, and for fault diagnosis in chemical processing plants. The volume explores knowledge and reasoning-based approaches of the field of chemintelligence to make predictions about the right molecules with given structures and properties as precursors or starting materials, reaction pathways, reaction conditions, improvement in reaction efficiency and selectivity, toxicity, metabolism, biodegradation, and more.