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Books in Computers and chemistry

  • Metamorphosis of Computational Chemistry Driven by Artificial Intelligence and Industry 5.0

    • 1st Edition
    • Garikapati Narahari Sastry + 3 more
    • English
    Metamorphosis of Computational Chemistry Driven by Artificial Intelligence and Industry 5.0 explores the cutting-edge synergy among Computational Chemistry, Artificial Intelligence (AI), and the emerging paradigm of Industry 5.0. The book offers a comprehensive, introductory overview of how AI-driven techniques are revolutionizing the field of computational chemistry and transforming industries. Readers will explore the convergence of AI algorithms, big data analytics, and advanced computational methods such as Natural language Processing, Image Processing, and Machine Learning in the context of chemical research and industrial processes.The book also discusses how AI is accelerating Computational Chemistry, Materials Science, and Chemical Engineering by automating complex calculations, predicting molecular properties, and optimizing chemical processes. Furthermore, it provides a deep dive into the concept of Industry 5.0, which envisions a new era of manufacturing characterized by human-robot collaboration, intelligent factories, and decentralized production systems. The book illustrates how AI and Computational Chemistry play pivotal roles in realizing the vision of Industry 5.0 by optimizing manufacturing processes, quality control, and sustainability efforts.

  • Computational Modelling Approaches to Energy Storage Materials

    Operating Mechanisms, State-of-the-Art Methods, and Applications to the Atomistic Modelling of Batteries and Capacitors
    • 1st Edition
    • Daniele Fazzi + 1 more
    • English
    One of the most important goals in sustainable energy management is the design of new energy storage materials capable of increasing battery performance, durability, and at the same time, taking up the global challenge of increasing the energy saving capabilities through sustainable solutions. Atomistic design has experienced a tremendous boost in the last two decades thanks to the implementation and application of quantum mechanics and molecular dynamics-based approaches coupled, very recently, to artificial intelligent/machine learning algorithms. Such methods pave the way for the discovery and design of new materials for energy storage technologies. Computational Modelling Approaches to Energy Storage Materials: Operating Mechanisms, State-of-the-Art Methods, and Applications to the Atomistic Modelling of Batteries and Capacitors demonstrates how theoretical and computational chemistry methods can be applied in describing and predicting the properties of energy storage materials. Part I of the book introduces the reader to this heterogeneous topic, providing a general overview of the different types of batteries and capacitors, highlighting (from both historical and mechanistic points of view) the physical and operating principles of such systems. Part II contains the methodological core of the book, in terms of theoretical and computational methods. Most existing books includes a similar section where the formalisms of different methods are given, such as by explaining the theoretical concepts. Although this approach is certainly valid, this book goes a step further by giving more relevance to the computational side. Part III concerns the application of the methods described in Part II (as standalones or as a combination of those methods) to study mechanisms, processes, properties, and working principles of several energy storage systems, all based on the initial description in Part I. Computational Modelling Approaches to Energy Storage Materials is written primarily for chemists, physicists and materials scientists at graduate, post-doc, and researcher level (with both theory and experimental background), wishing to apply computational methods to model the complexity of energy storage materials. The book will be highly relevant to researchers interested in applying different atomistic methods to the topic of energy materials, as well as specialists across the fields of physics, chemistry, materials science, and related engineering areas who require a better understanding of materials modelling.

  • Pattern Recognition Techniques in Gas Sensing

    • 1st Edition
    • Ajit Khosla + 2 more
    • English
    Pattern Recognition Techniques in Gas Sensing provides a comprehensive overview of the methods and technologies used to detect and analyze gases through advanced pattern recognition approaches. The book begins by introducing the fundamentals of gas sensors and their unique data characteristics, laying the groundwork for understanding the complexities involved in gas detection. It then explores the basics of pattern recognition, detailing various statistical methods that have been traditionally employed to interpret sensor data. The text looks into Bayesian and probabilistic methods, offering insights into their applications for improving gas sensing accuracy. Cluster analysis techniques are examined as tools for grouping sensor responses to identify specific gas patterns. The integration of machine learning in gas sensing is thoroughly discussed, highlighting how these algorithms enhance detection capabilities by learning from complex datasets. Further, the book presents deep learning techniques, showcasing their power in handling large volumes of sensor data and extracting meaningful features for precise gas identification. Data processing techniques essential for preparing and refining sensor outputs are also covered, providing readers with practical knowledge for real-world applications. The book concludes with a forward-looking perspective on emerging trends and future directions in gas sensing, emphasizing the continuous evolution of pattern recognition technologies. This book serves as an essential resource for researchers, engineers, and professionals seeking to advance the field of gas sensing through innovative pattern recognition techniques, fostering more accurate and reliable detection systems.

  • Annual Reports in Computational Chemistry

    • 1st Edition
    • Volume 11
    • English
    Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

  • Open-Source Lab

    How to Build Your Own Hardware and Reduce Research Costs
    • 1st Edition
    • Joshua M. Pearce
    • English
    Open-Source Lab: How to Build Your Own Hardware and Reduce Scientific Research Costs details the development of the free and open-source hardware revolution. The combination of open-source 3D printing and microcontrollers running on free software enables scientists, engineers, and lab personnel in every discipline to develop powerful research tools at unprecedented low costs.After reading Open-Source Lab, you will be able to: Lower equipment costs by making your own hardware Build open-source hardware for scientific research Actively participate in a community in which scientific results are more easily replicated and cited

  • TRAC: Trends in Analytical Chemistry

    Volume 3
    • 1st Edition
    • Susan E. Lord
    • English
    Trends in Analytical Chemistry, Volume 3 focuses on developments in analytical chemistry, including the adoption of automation in laboratory processes, chromatography, and flow analysis. The selection first underscores the effect of automation on the operations of analytical laboratories and techniques for the automated optimization of HPLC separations. Topics include initial requirements, window diagrams, and chemometric approaches. The text then ponders on generation of statistical tables by microcomputer; enzyme electrodes for continuous in-vivo monitoring; and enantiomeric analysis of the common protein amino acids by liquid chromatography. The publication takes a look at sample preparation for the analysis of heavy metals in foods and application of ion-selective electrodes in flow analysis, including dry ashing, acid extraction, and ion-selective electrodes in flowing systems. The text then examines trends in laboratory information management systems; zone electrophoresis in open-tubular capillaries; and using computers to interpret IR spectra of complex molecules. The selection is a valuable source of data for readers interested in the developments in analytical chemistry.

  • TRAC: Trends in Analytical Chemistry

    Volume 5
    • 1st Edition
    • C. J. W. Brooks + 2 more
    • English
    Trends in Analytical Chemistry, Volume 5 focuses on the advancements of processes, technologies, automation, and applications of analytical chemistry. The selection first offers information on graphics programming for the IBM PC using FORTRAN, PASCAL, and C, including graphics hardware system software, assembly language routines, and high level interface. The text then elaborates on the place of affinity chromatography in the production and purification of biomolecules from cultured cells and zone electrophoresis in open-tubular capillaries. Discussions focus on column and instrument design, applications, affinity chromatography in protein production from cells, and economic aspects of production and purification of proteins from cell cultures. The manuscript takes a look at polarographic and voltammetric techniques and their application to the determination of vitamins and coenzymes and activation analysis with charged particles. Topics include accelerators, principle of charged particle activation analysis, and applications. The text then examines the development of microbiological and immunological assays for antibiotics and the use of computer system for a small analytical research laboratory. The book is a dependable reference for readers interested in the trends in analytical chemistry.

  • 17th European Symposium on Computed Aided Process Engineering

    • 1st Edition
    • Volume 24
    • Valentin Plesu + 1 more
    • English
    The 17th European Symposium on Computed Aided Process Engineering contains papers presented at the 17th European Symposium of Computer Aided Process Engineering (ESCAPE 17) held in Bucharest, Romania, from 27-30 May 2007. The ESCAPE series serves as a forum for scientists and engineers from academia and industry to discuss progress achieved in the area of Computer Aided Process Engineering (CAPE). The main goal was to emphasize the continuity in research of innovative concepts and systematic design methods as well the diversity of applications emerged from the demands of sustainable development. ESCAPE 17 highlights the progresss software technology needed for implementing simulation based tools.The symposium is based on 5 themes and 27 topics, following the main trends in CAPE area: Modelling, Process and Products Design, Optimisation and Optimal Control and Operation, System Biology and Biological Processes, Process Integration and Sustainable Development. Participants from 50 countries attended and invited speakers presented 5 plenary lectures tackling broad subjects and 10 keynote lectures. Satellite events added a plus to the scientific dimension to this symposium.

  • Nonlinear Computer Modeling of Chemical and Biochemical Data

    • 1st Edition
    • James F. Rusling + 1 more
    • English
    Assuming only background knowledge of algebra and elementary calculus, and access to a modern personal computer, Nonlinear Computer Modeling of Chemical and Biochemical Data presents the fundamental basis and procedures of data modeling by computer using nonlinear regression analysis. Bypassing the need for intermediary analytical stages, this method allows for rapid analysis of highly complex processes, thereby enabling reliable information to be extracted from raw experimental data.By far the greater part of the book is devoted to selected applications of computer modeling to various experiments used in chemical and biochemical research. The discussions include a short review of principles and models for each technique, examples of computer modeling for real and theoretical data sets, and examples from the literature specific to each instrumental technique.The book also offers detailed tutorial on how to construct suitable models and a score list of appropriate mathematics software packages.

  • Scientific Computing and Automation (Europe) 1990

    • 1st Edition
    • Volume 6
    • E.J. Karjalainen
    • English
    This book comprises a large selection of papers presented at the second European Scientific Computing and Automation meeting (SCA 90 (Europe)) which was held in June 1990 in Maastricht, The Netherlands. The increasing use of computers for making measurements, interpreting data, and filing results brings a new unity to science. SCA concentrates on common computer-based tools which are useful in several disciplines. Practical problems in laboratory automation, robotics and information management with LIMS are covered in depth. The process of designing and acquiring a LIMS is described and standards for data transfer between instruments, between LIMS and instruments and between different LIMS are discussed. The applications of statistics and expert systems are covered in several chapters. Strategies for drug design are discussed with various practical examples. Finally the display of scientific results as images and computer-based animations is demonstrated by several examples with their color illustrations. The book should be of interest to those managing R&D projects, doing research in laboratories, acquiring or planning LIMS, designing instruments and laboratory automation systems and those involved in data analysis of scientific results.