Molecular Modeling of Geochemical Reactions : An Introduction

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Molecular Modeling of Geochemical Reactions : An Introduction

Molecular Modeling of Geochemical Reactions : An Introduction
by James D. Kubicki
English | 2016 | ISBN: 1118845080 | 437 Pages | True PDF | 19.3 MB

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.

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.

Topics covered include:

• Theory and Methods of Computational Chemistry
• Force Field Application and Development
• Computational Spectroscopy
• Thermodynamics
• Structure Determination
• Geochemical Kinetics

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.