1st Edition
by James D. Kubicki (Editor)
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.
