Adaption Of Simulated Annealing To Chemical Optimization Problems
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Adaption Of Simulated Annealing To Chemical Optimization Problems
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Author : J.H. Kalivas
language : en
Publisher: Elsevier
Release Date : 1995-08-01
Adaption Of Simulated Annealing To Chemical Optimization Problems written by J.H. Kalivas and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-08-01 with Technology & Engineering categories.
Optimization problems occurring regularly in chemistry, vary from selecting the best wavelength design for optimal spectroscopic concentration predictions to geometry optimization of atomic clusters and protein folding. Numerous optimization tactics have been explored to solve these problems. While most optimizers maintain the ability to locate global optima for simple problems, few are robust against local optima convergence with regard to difficult or large scale optimization problems. Simulated annealing (SA) has shown a great tolerance to local optima convergence and is often called a global optimizer. The optimizaton algorithm has found wide use in numerous areas such as engineering, computer science, communication, image recognition, operation research, physics, and biology. Recently, SA and variations thereof have shown considerable success in solving numerous chemical optimization problems. The main thrust of this book is to demonstrate the use of SA in a wide range of chemical problems.The potentiality of SA, GSA and other modifications of SA to serve specific needs in a variety of chemical disciplines are covered. A detailed discussion on SA and GSA is given in Chapter 1, presenting the theoretical framework from which a computer program can be written by the reader. The remainder of the book describes applications of SA type algorithms to a diverse set of chemical problems. The final chapter contains an algorithm for GSA written in the MatLab programming environment. This program can be easily adapted to any optimization problem and with only slight modifications, can be altered to perform SA. A general flowchart is also given.
Practical Guide To Chemometrics
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Author : Paul Gemperline
language : en
Publisher: CRC Press
Release Date : 2006-04-16
Practical Guide To Chemometrics written by Paul Gemperline and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-16 with Mathematics categories.
The limited coverage of data analysis and statistics offered in most undergraduate and graduate analytical chemistry courses is usually focused on practical aspects of univariate methods. Drawing in real-world examples, Practical Guide to Chemometrics, Second Edition offers an accessible introduction to application-oriented multivariate meth
Design And Optimization In Organic Synthesis
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Author : Rolf Carlson
language : en
Publisher: Elsevier
Release Date : 2005-04-08
Design And Optimization In Organic Synthesis written by Rolf Carlson and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-04-08 with Science categories.
Revised, and updated Design and Optimization in Organic Synthesis presents strategies to explore experimental conditions and methodologies for systematic studies of entire reaction systems (substrates, reagent(s), catalyst(s), and solvents). Chemical phenomena are not usually the result of a single factor and this book describes how statistically designed methods can be used to analyse and evaluate synthetic procedures. The methodology is based on multivariate statistical techniques. The accompanying CD contains data tables and programmes. This book is essential reading for anyone working in process design and development in fine chemicals or the pharmaceutical industry, and is suitable for those with no experience in the field.* Contains recalculated models and redrawn figures, as well as new chapters on for example, the design of combinatorial libraries * Presents strategies to explore experimental conditions and methodologies* Enables the analysis and prediction of the best synthetic procedures
Robustness Of Analytical Chemical Methods And Pharmaceutical Technological Products
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Author : M.M.W.B. Hendriks
language : en
Publisher: Elsevier
Release Date : 1996-12-11
Robustness Of Analytical Chemical Methods And Pharmaceutical Technological Products written by M.M.W.B. Hendriks and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-12-11 with Science categories.
In analytical chemistry and pharmaceutical technology attention is increasingly focussed on improving the quality of methods and products. This book aims at fostering the awareness of the potential of existing mathematical and statistical methods to improve this quality. It provides procedures and ideas on how to make a product or a method less sensitive to small variations in influencing factors. Major issues covered are robustness and stability improvement and ruggedness testing. General strategies and a theoretical introduction to these methods are described, and thorough overviews of methods used in both application areas and descriptions of practical applications are given.Features of this book:• Gives a good overview of mathematical and statistical methods used in two application areas, i.e. pharmaceutical technology and analytical chemistry• Illustrates the different approaches available to attain robustness• Gives ideas on how to use methods in practical situations.The book is intended for those who develop and optimize, and are responsible for the overall quality of, analytical methods and pharmaceutical technological products and procedures.
Conceptual Perspectives In Quantum Chemistry
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Author : Jean-Louis Calais
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Conceptual Perspectives In Quantum Chemistry written by Jean-Louis Calais and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists; are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.
Chemoinformatics
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Author : Johann Gasteiger
language : en
Publisher: John Wiley & Sons
Release Date : 2006-12-13
Chemoinformatics written by Johann Gasteiger 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 2006-12-13 with Science categories.
This first work to be devoted entirely to this increasingly important field, the "Textbook" provides both an in-depth and comprehensive overview of this exciting new area. Edited by Johann Gasteiger and Thomas Engel, the book provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A "hands-on" approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for newcomers, advanced users and lecturers alike. For a more detailed presentation, users are referred to the "Handbook of Chemoinformatics", which will be published separately. Johann Gasteiger is the recipient of the 1991 Gmelin-Beilstein Medal of the German Chemical Society for Achievements in Computer Chemistry, and the Herman Skolnik Award of the Division of Chemical Information of the American Chemical Society (ACS) in 1997. Thomas Engel joined the research group headed by Johann Gasteiger at the University of Erlangen-Nuremberg and is a specialist in chemoinformatics.
Multiple Approaches To Intelligent Systems
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Author : Ibrahim F. Imam
language : en
Publisher: Springer
Release Date : 2004-05-19
Multiple Approaches To Intelligent Systems written by Ibrahim F. Imam and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-05-19 with Computers categories.
We never create anything, We discover and reproduce. The Twelfth International Conference on Industrial and Engineering Applications of Artificial Intelligence and Expert Systems has a distinguished theme. It is concerned with bridging the gap between the academic and the industrial worlds of Artificial Intelligence (AI) and Expert Systems. The academic world is mainly concerned with discovering new algorithms, approaches, and methodologies; however, the industrial world is mainly driven by profits, and concerned with producing new products or solving customers’ problems. Ten years ago, the artificial intelligence research gap between academia and industry was very broad. Recently, this gap has been narrowed by the emergence of new fields and new joint research strategies in academia. Among the new fields which contributed to the academic-industrial convergence are knowledge representation, machine learning, searching, reasoning, distributed AI, neural networks, data mining, intelligent agents, robotics, pattern recognition, vision, applications of expert systems, and others. It is worth noting that the end results of research in these fields are usually products rather than empirical analyses and theoretical proofs. Applications of such technologies have found great success in many domains including fraud detection, internet service, banking, credit risk and assessment, telecommunication, etc. Progress in these areas has encouraged the leading corporations to institute research funding programs for academic institutes. Others have their own research laboratories, some of which produce state of the art research.
Molecular Descriptors For Chemoinformatics
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Author : Roberto Todeschini
language : en
Publisher: John Wiley & Sons
Release Date : 2009-10-30
Molecular Descriptors For Chemoinformatics written by Roberto Todeschini 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 2009-10-30 with Science categories.
The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.
Wavelets In Chemistry
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Author : Beata Walczak
language : en
Publisher: Elsevier
Release Date : 2000-05-10
Wavelets In Chemistry written by Beata Walczak and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-05-10 with Science categories.
Wavelets seem to be the most efficient tool in signal denoising and compression. They can be used in an unlimited number of applications in all fields of chemistry where the instrumental signals are the source of information about the studied chemical systems or phenomena, and in all cases where these signals have to be archived. The quality of the instrumental signals determines the quality of answer to the basic analytical questions: how many components are in the studied systems, what are these components like and what are their concentrations? Efficient compression of the signal sets can drastically speed up further processing such as data visualization, modelling (calibration and pattern recognition) and library search. Exploration of the possible applications of wavelets in analytical chemistry has just started and this book will significantly speed up the process. The first part, concentrating on theoretical aspects, is written in a tutorial-like manner, with simple numerical examples. For the reader's convenience, all basic terms are explained in detail and all unique properties of wavelets are pinpointed and compared with the other types of basis function. The second part presents applications of wavelets from many branches of chemistry which will stimulate chemists to further exploration of this exciting subject.
Spectroscopy And Modeling Of Biomolecular Building Blocks
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Author : Jean-Pierre Schermann
language : en
Publisher: Elsevier
Release Date : 2007-10-16
Spectroscopy And Modeling Of Biomolecular Building Blocks written by Jean-Pierre Schermann and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-16 with Science categories.
Spectroscopy and Modeling of Biomolecular Building Blocks presents an overview of recent advances in the intertwining of the following research fields: photon and electron spectroscopy, quantum chemistry, modelling and mass-spectrometry. The coupling of these disciplines offers a new point of view to the understanding of isolated elementary building blocks of biomolecules and their assemblies. It allows the unambiguous separation between intrinsic properties of biomolecular systems and those induced by the presence of their environment. The first chapters provide background in modelling (I), frequency-resolved spectroscopy using microwave, infrared and UV photons, time-resolved spectroscopy in the femtosecond domain and energy-resolved electron spectroscopy (II) and production of gas-phase neutral and ionic biomolecular species, mass-spectrometry, ion mobility and BIRD techniques (III). Chapter IV is devoted to case studies of gas-phase experimental investigations coupled to quantum or classical calculations. The topics are structural studies of nucleobases and oligonucleotides, peptides and proteins, sugars; neuromolecules; non-covalent complexes; chiral systems, interactions of low-energy electrons with biomolecules in the radiation chemistry context and very large gas-phase biomolecular systems. The fifth chapter concerns the link between gas-phase and liquid-phase. Different treatments of solvation are illustrated through examples pointing out the influence of progressive addition of water molecules upon properties of nucleobases, peptides, sugars and neuromolecules. - Offer a new perspective to the understanding of isolated elementary building blocks of bio molecules - Includes case studies of experimental investigations coupled to quantum or classical calculations