| Description |
1 online resource (xvii, 394 pages) : illustrations |
| Contents |
Chapter 1. First Principles DFT Studies of Metal-Based Biological and Biomimetic Systems -- Chapter 2. Structural and Thermodynamic Studies of a-Synuclein Proteins Related to Parkinson's Disease: Impact of Aqueous Solution -- Chapter 3. Carbohydrate and Trivalent Iron Ion Interactions in the Gas Phase and in Aqueous Solution -- Chapter 4. Aqueous Solutions of Metal Ions -- Chapter 5. Structure of Liquid Metal Surfaces: A First Principles Perspective -- Chapter 6. Some Practical Considerations for Density Functional Theory Studies of Chemistry at Metal Surfaces -- Chapter 7. Computational Investigations of Metal Oxide Surfaces -- Chapter 8. Tight Binding Methods for Metallic Systems -- Chapter 9. Density Functional Calculations of Metal Clusters: Structure, Dynamics, and Reactivity -- Chapter 10. Density Functional Theory Calculations on Cobalt and Platinum Transition Metal Clusters -- Chapter 11. Exploring the Borderland between Physics and Chemistry: Theoretical Methods in the Study of Atomic Clusters |
| Summary |
"Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles and catalytic processes. They may be in solid, liquid or gaseous form. The interactions of other molecules with metal surfaces are of considerable importance. Each of these topics is addressed in Metallic Systems. As we have entered the age where theoretical approaches are sufficiently mature to complement and guide experiments in many areas, an understanding of the theoretical tools and approaches to studying metallic systems is essential. Metallic Systems is concerned with enhancing our understanding of the diverse chemistry of metals and metal-containing systems and the applicability of modern quantum chemistry methodologies to study them. Metallic Systems presents brief overviews of most of the popular approaches to quantum chemical treatments and computations of chemical systems that include metals. Attention is given to the potentialities and limitations of first principles Density Functional Theory and dynamics methods (e.g. QM/MM approaches). The book emphasizes the importance of using methods that take into account crucial physical features such as explicit solvation, temperature and dynamics of metal-containing systems, and emphasizes first principles calculations in providing reliable and detailed information concerning electronic structures, mechanisms and reaction energetics. Accessible to newcomers to the field, Metallic Systems overviews theory underpinning current methodologies. It presents a practical set of modalities for studying metallic systems, assesses the current technological barriers, and examines future challenges and topics of exploration"--Provided by publisher |
| Bibliography |
Includes bibliographical references |
| Notes |
Print version record |
| Subject |
Metals.
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Chemical bonds.
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Biomolecules.
|
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Quantum chemistry.
|
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Metals
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metal.
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Biomolecules
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Chemical bonds
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Metals
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Quantum chemistry
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| Form |
Electronic book
|
| Author |
Allison, Thomas Clayton.
|
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Coskuner, Orkid.
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González, Carlos A. (Carlos Alberto), 1957-
|
| ISBN |
9781420060867 |
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1420060864 |
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1420060775 |
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9781420060775 |
|
