Introduction to Computational Chemistry

Introduction to Computational Chemistry 4th Edition provides a comprehensive account of the fundamental principles underlying different computational chemistry methods. No prior knowledge of concepts specific to computational chemistry is required, although some understanding of introductory quantum mechanics and elementary mathematics is assumed. The content is fully revised and updated throughout to reflect important method developments since the prior edition. Published in full colour for the first time, the 4th edition contains significantly upgraded chapters and sections on the following topics: Simulation techniques, primarily using classical (force field) models, techniques for enhanced sampling and how to extract information from simulations. Electronic structure methods for extended (periodic) systems, exploring how they differ from molecular systems, technical difference and including discussion of band structure. Machine Learning / Artificial Intelligence methods, non-linear data fitting methods, artificial neural networks. Theoretical and computational exercises. An accessible introduction to the field, covering theory and practical aspects, this classic text is an invaluable guide for advanced undergraduates and graduate students in computational chemistry, as well as for professional researchers using computational methods as a tool for interpretations and designing new experiments and compounds.