Volume 42

MOLECULAR MODELING THEORY AND APPLICATIONS IN THE GEOSCIENCES

General introduction to molecular modeling methods and a review of various applications of the theory to problems in the geosciences. Molecular mechanics methods that are reviewed include energy minimization, lattice dynamics, Monte Carlo methods, and molecular dynamics. Important concepts of quantum mechanics and electronic structure calculations, including both molecular orbital and density functional theories, are also presented. Applications cover a broad range of mineralogy and geochemistry topics from atmospheric reactions to fluid-rock interactions to properties of mantle and core phases. Emphasis is placed on the comparison of molecular simulations with experimental data and the synergy that can be generated by using both approaches in tandem.

Molecular Modeling in Mineralogy and Geochemistry
    by ...............Randall T. Cygan

Simulating the Crystal Structures and Properties of Ionic Materials From Interatomic Potentials
    by ...............Julian D. Gale

Application of Lattice Dynamics and Molecular Dynamics Techniques to Minerals and Their Surfaces
    by ...............Steve C. Parker, Nora H. de Leeuw, Ekatarina Bourova, David J. Cooke

Molecular Simulations of Liquid and Supercritical Water:  Thermodynamics, Structure, and Hydrogen Bonding
    by ...............Andrey G. Kalinichev

Molecular Dynamics Simulations of Silicate Glasses and Glass Surfaces
    by ...............Stephen H. Garofalini

Molecular Models of Surface Relaxation, Hydroxylation, and Surface Charging at Oxide-Water Interfaces
    by ...............James R. Rustad

Structure and Reactivity of Semiconducting Mineral Surfaces:  Convergence of Molecular Modeling and Experiment
    by ...............Kevin M. Rosso

Quantum Chemistry and Classical Simulations of Metal Complexes in Aqueous Solutions
    by ...............David M. Sherman

First Principles Theory of Mantle and Core Phases
    by ...............Lars Stixrude

A Computational Quantum Chemical Study of the Bonded Interactions in Earth Materials and Structurally and Chemically Related Molecules
    by ...............G. V. Gibbs, Monte B. Boisen, Jr., Lesa L. Beverly, Kevin M. Rosso

Modeling the Kinetics and Mechanisms of Petroleum and Natural Gas Generation: A First Principles Approach
    by ...............Yitian Xiao

Calculating the NMR Properties of Minerals, Glasses, and Aqueous Species
    by ...............John D. Tossell

Interpretation of Vibrational Spectra Using Molecular Orbital Theory Calculations
    by ............... James D. Kubicki

Molecular Orbital Modeling and  Transition State Theory in Geochemistry
    by ...............Mihali A. Felipe, Yitian Xiao, James D. Kubicki