Molecular Modeling of Geochemical Reactions

<p>Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible.</p> <p>Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines.</p> <p>Topics covered include:<br />• Theory and Methods of Computational Chemistry<br />• Force Field Application and Development <br />• Computational Spectroscopy <br />• Thermodynamics<br />• Structure Determination <br />• Geochemical Kinetics</p> <p>This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.</p>