Computational Chemistry

Computational Chemistry PDF

Author: Errol G. Lewars

Publisher: Springer Science & Business Media

Published: 2007-05-08

Total Pages: 474

ISBN-13: 0306483912

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Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Microeconometrics

Microeconometrics PDF

Author: A. Colin Cameron

Publisher: Cambridge University Press

Published: 2005-05-09

Total Pages: 1058

ISBN-13: 1139444867

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This book provides the most comprehensive treatment to date of microeconometrics, the analysis of individual-level data on the economic behavior of individuals or firms using regression methods for cross section and panel data. The book is oriented to the practitioner. A basic understanding of the linear regression model with matrix algebra is assumed. The text can be used for a microeconometrics course, typically a second-year economics PhD course; for data-oriented applied microeconometrics field courses; and as a reference work for graduate students and applied researchers who wish to fill in gaps in their toolkit. Distinguishing features of the book include emphasis on nonlinear models and robust inference, simulation-based estimation, and problems of complex survey data. The book makes frequent use of numerical examples based on generated data to illustrate the key models and methods. More substantially, it systematically integrates into the text empirical illustrations based on seven large and exceptionally rich data sets.

Metabolomics Tools for Natural Product Discovery

Metabolomics Tools for Natural Product Discovery PDF

Author: Ute Roessner

Publisher: Humana

Published: 2016-08-23

Total Pages: 0

ISBN-13: 9781493963010

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Classical natural product chemistry is transitioning to modern day metabolomics as a result of the advent of comprehensive analytical platforms and sensitive analytical instrumentation. Therefore, it is worthwhile to summarize recent developments with current analytical platforms and highlight how metabolomics is being integrated into this classical field to dereplicate and profile natural product extracts. Metabolomics Tools for Natural Product Discoveries: Methods and Protocols aims to unite diverse and recently developed methodologies and protocols in order to identify bioactive secondary metabolites for the purpose of drug discovery. Some topics covered in this volume include applications for the extraction of selected natural products from less common sources such as bryophytes and hard corals, various biological assays, comprehensive applications and strategies for GC-MS, LC-MS, and NMR, as well as protocols and strategies for the structure elucidation of isolated natural products. Written in the successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible protocols, and notes on troubleshooting and avoiding known pitfalls. Authoritative and easily accessible Metabolomics Tools for Natural Product Discoveries: Methods and Protocols seeks to serve both professionals and research students with its well-honed methodologies for natural product isolation, biomarker discovery, dereplication, biological assays, and comprehensive metabolomic platforms available for high-throughput analyses.

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