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Molecular Modeling of Geochemical Reactions : an Introduction.
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.
| Clasificación: | Libro Electrónico |
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| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Somerset :
Wiley,
2016.
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| Temas: | |
| Acceso en línea: | Texto completo |
| Sumario: | 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. |
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| Notas: | 4.5.1 CPMD Simulations of the Vibrational Structure of the Hematite (012)-Water Interface. |
| Descripción Física: | 1 online resource (439 pages) |
| Bibliografía: | ReferencesChapter 4 First Principles Estimation of Geochemically Important Transition Metal Oxide Properties ; 4.1 Introduction; 4.2 Overview of the Theoretical Methods and Approximations Needed to Perform AIMD Calculations; 4.3 Accuracy of Calculations for Observable Bulk Properties; 4.3.1 Bulk Structural Properties; 4.3.2 Bulk Electronic Structure Properties; 4.4 Calculation of Surface Properties; 4.4.1 Surface Structural Properties; 4.4.2 Electronic Structure in the Surface Region; 4.4.3 Water Adsorption on Surface; 4.5 Simulations of the Mineral-Water Interface. |
| ISBN: | 9781118845202 111884520X 1118845226 9781118845226 |