Molecular Modeling Theory : : Applications in the Geosciences / / ed. by Randall T. Cygan, James D. Kubicki.

• Superior document: Title is part of eBook package: De Gruyter DGBA Physical Sciences 2000 - 2014
• MitwirkendeR: Beverly, Lesa L.,; Boisen, Monte B.,; Bourova, Ekatarina,; Cooke, David J.,; Cygan, Randall T.,; Felipe, Mihali A.,; Gale, Julian D.,; Garofalini, Stephen H.,; Gibbs, G. V.,; Kalinichev, Andrey G.,; Kubicki, James D.,; Parker, Steve C.,; Rosso, Kevin M.,; Rustad, James R.,; Sherman, David M.,; Stixrude, Lars,; Tossell, John D.,; Xiao, Yitian,; de Leeuw, Nora H.,
• HerausgeberIn: Cygan, Randall T.,; Kubicki, James D.,
• Place / Publishing House: Berlin ;, Boston : : De Gruyter, , [2018]; ©2001
• Year of Publication: 2018
• Language: English
• Series: Reviews in Mineralogy & Geochemistry , 42
• Physical Description: 1 online resource (XII, 531 p.)

Volume 42 of Reviews in Mineralogy and Geochemistry covers the Applications in the Geosciences via Molecular Modeling Theory. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems.The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia.

Table of Contents

Frontmatter -- FOREWORD -- DEDICATION -- PREFACE AND ACKNOWLEDGMENTS -- Table of Contents -- 1. Molecular Modeling in Mineralogy and Geochemistry -- 2. Simulating the Crystal Structures and Properties of Ionic Materials From Interatomic Potentials -- 3. Application of Lattice Dynamics and Molecular Dynamics Techniques to Minerals and Their Surfaces -- 4. Molecular Simulations of Liquid and Supercritical Water: Thermodynamics, Structure, and Hydrogen Bonding -- 5. Molecular Dynamics Simulations of Silicate Glasses and Glass Surfaces -- 6. Molecular Models of Surface Relaxation, Hydroxylation, and Surface Charging at Oxide-Water Interfaces -- 7. Structure and Reactivity of Semiconducting Mineral Surfaces: Convergence of Molecular Modeling and Experiment -- 8. Quantum Chemistry and Classical Simulations of Metal Complexes in Aqueous Solutions -- 9. First Principles Theory of Mantle and Core Phases -- 10. A Computational Quantum Chemical Study of the Bonded Interactions in Earth Materials and Structurally and Chemically Related Molecules -- 11. Modeling the Kinetics and Mechanisms of Petroleum and Natural Gas Generation: A First Principles Approach -- 12. Calculating the NMR Properties of Minerals, Glasses, and Aqueous Species -- 13. Interpretation of Vibrational Spectra Using Molecular Orbital Theory Calculations -- 14. Molecular Orbital Modeling and Transition State Theory in Geochemistry