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Author: Clifford Dykstra Publisher: Elsevier ISBN: 0080456243 Category : Science Languages : en Pages : 1336
Book Description
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Author: Clifford Dykstra Publisher: Elsevier ISBN: 0080456243 Category : Science Languages : en Pages : 1336
Book Description
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Author: Pavlo O. Dral Publisher: Elsevier ISBN: 0323886043 Category : Science Languages : en Pages : 702
Book Description
Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry
Author: Jörg Grunenberg Publisher: John Wiley & Sons ISBN: 3527643621 Category : Science Languages : en Pages : 421
Book Description
Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.
Author: Mike S. Lee Publisher: John Wiley & Sons ISBN: 0471721026 Category : Science Languages : en Pages : 576
Book Description
New strategies and techniques for today's fast-paced discoveryprocess Today, the pressure is on for high-throughput approaches toaccelerate the generation, identification, and optimization ofmolecules with desirable drug properties. As traditional methods ofanalysis become antiquated, new analytical strategies andtechniques are necessary to meet sample throughput requirements andmanpower constraints. Among them, mass spectrometry has grown to bea front-line tool throughout drug discovery. Integrated Strategies for Drug Discovery Using Mass Spectrometryprovides a thorough review of current analytical approaches,industry practices, and strategies in drug discovery. The topicsrepresent current industry benchmarks in specific drug discoveryactivities that deal with proteomics, biomarker discovery,metabonomic approaches for toxicity screening, lead identification,compound libraries, quantitative bioanalytical support,biotransformation, reactive metabolite characterization, leadoptimization, pharmaceutical property profiling, sample preparationstrategies, and automation. THIS BOOK: * Clearly explains how drug discovery and mass spectrometry areinterconnected * Discusses the uses and limitations of various types of massspectrometry in various aspects of drug discovery * Prominently features analytical applications that requiretrace-mixture analysis * Provides industry applications and real-world examples * Shares historical background information on various techniques toaid in the understanding of how and why new methods are now beingemployed to analyze samples
Author: Philippe B Wilson Publisher: Royal Society of Chemistry ISBN: 1788019857 Category : Science Languages : en Pages : 383
Book Description
As analysis, in terms of detection limits and technological innovation, in chemical and biological fields has developed so computational techniques have advanced enabling greater understanding of the data. Indeed, it is now possible to simulate spectral data to an excellent level of accuracy, allowing chemists and biologists access to robust and reliable analytical methodologies both experimentally and theoretically. This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory. Computational approaches provide additional depth to biochemical problems, as well as offering alternative explanations to atomic scale phenomena. Highlighting the innovative and wide-ranging breakthroughs made by leaders in computational spectrum prediction and the application of computational methodologies to analytical science, this book is for graduates and postgraduate researchers showing how computational analytical methods have become accessible across disciplines. Contributed chapters originate from a group of internationally-recognised leaders in the field, each applying computational techniques to develop our understanding of and supplement the data obtained from experimental analytical science.
Author: Sarah Cohen-Boulakia Publisher: Springer ISBN: 3540732551 Category : Computers Languages : en Pages : 291
Book Description
This book constitutes the refereed proceedings of the 4th International Workshop on Data Integration in the Life Sciences, DILS 2007, held in Philadelphia, PA, USA in July 2007. It covers new architectures and experience on using systems, managing and designing scientific workflows, mapping and matching techniques, modeling of life science data, and annotation in data integration.
Author: Prof. Bhagwati Prashad Sharma Publisher: Blue Rose Publishers ISBN: Category : Science Languages : en Pages : 416
Book Description
Environmental conservation and sustainable development are the major thrust areas in present era of rapid development coupled with challenges of global warming and climate change. The book strives to explore recent innovations and advancements in the field of science and technology, along with traditional Indian conservation wisdom and philosophy to address these problems, along with ensuring sustainable progression. Recent environmental-centric innovations in the fields of Physical sciences and life sciences and understanding various aspects of environmental conservation through modern and traditional approaches are well covered in the book. The book will serve researchers, students, and common masses alike to create awareness and propagate the message of the conservation of nature and its preservation to ensure the sustenance of the human race on earth.
Author: Alexander Grushow Publisher: ISBN: 9780841234208 Category : Science Languages : en Pages : 288
Book Description
While computational chemistry methods are usually a research topic of their own, even in the undergraduate curriculum, many methods are becoming part of the mainstream and can be used to appropriately compute chemical parameters that are not easily measured in the undergraduate laboratory. These calculations can be used to help students explore and understand chemical principles and properties. Visualization and animation of structures and properties are also aids in students' exploration of chemistry. This book will focus on the use of computational chemistry as a tool to teach chemical principles in the classroom and the laboratory.
Author: Clifford Dykstra
Author: Clifford Dykstra
Author: Pavlo O. Dral
Author: Jörg Grunenberg
Author: Mike S. Lee
Author: Philippe B Wilson
Author: Sarah Cohen-Boulakia
Author: Hung-wen Liu
Author: Prof. Bhagwati Prashad Sharma
Author: Alexander Grushow
Author: Chun Xu