Introduction to Computational Chemistry - Galbraith, John M; Crawford, T Daniel
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Introduction to Computational Chemistry: Methods and Applications provides a foundational, introductory overview of this critical and important field designed to give students a clear and supportive pathway. It is intended to be a non-mathematics heavy introduction to the methods used in computational chemistry, together with information about how HPC-style computers are set up and utilized for performing calculations. It also provides novel insight into the computational chemist mentality: sometimes, the way computational chemists operate can seem strange to someone not yet immersed in the…mehr

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Produktbeschreibung
Introduction to Computational Chemistry: Methods and Applications provides a foundational, introductory overview of this critical and important field designed to give students a clear and supportive pathway. It is intended to be a non-mathematics heavy introduction to the methods used in computational chemistry, together with information about how HPC-style computers are set up and utilized for performing calculations. It also provides novel insight into the computational chemist mentality: sometimes, the way computational chemists operate can seem strange to someone not yet immersed in the field. The book starts with a basic discussion of computer functionality through operating systems, system administration, and programming followed by a look at the key computational methods for electronic structure methods and molecular mechanics, hybrid methods, and solid-state materials. For each subject, essential non-mathematical information is first provided so that the reader can immediately begin to effectively use computational chemistry software. This introductory material is followed by a section that provides more theoretical information and then references for the reader wishing to go much deeper. Often this type of book overloads the reader with too much information; this one is set up in such a way as to quickly present essential information regarding the fundamental approaches and applications of computational chemistry to beginners in a down to earth and uncluttered manner, while providing the means and resources for more advanced readers to explore further. Introduction to Computational Chemistry: Methods and Applications is written primarily for upper level undergraduate and entry level graduate students completely new to the field of computational chemistry, with little background knowledge; the book is well suited to entry level courses at this level.
Autorenporträt
John M. Galbraith is a Computational Chemist with more than 30 years' experience in molecular orbital and valence bond theory calculations of small molecules. He has 20+ years teaching undergraduate courses in Computational, Physical, Inorganic, and General Chemistry. He is currently an Associate Professor of Chemistry at the Department of Chemistry, Biochemistry, and Physics, Marist University, USA.