Encyclopedia of Inorganic Chemistry

Encyclopedia of Inorganic Chemistry

Online ISBN: 9780470862100

DOI: 10.1002/0470862106

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  1. Bioinorganic Chemistry
  2. Catalysis
  3. Computational Methods
    1. Ab initio and Semiempirical Methods
    2. Approximate Density Functionals: Which Should I Choose?
    3. Broken Symmetry States of Iron—Sulfur Clusters
    4. Calculation of Bonding Properties
    5. Calculation of Reduction Potential and pKa
    6. Combined Density Functional Theory (DFT) and Electrostatics Study of the Proton Pumping Mechanism in Cytochrome C Oxidase
    7. Computational Methods: Heteropolyoxoanions
    8. Computational Methods: Lanthanides and Actinides
    9. Computational Methods: Modeling of Reactivity in Zn-Containing Enzymes
    10. Computational Methods: Transition Metal Clusters
    11. Computational Studies: B12 Cofactors and their Interaction with Enzyme Active Sites
    12. Computational Studies: Boranes
    13. Computational Studies: Chemical Evolution of Metal Sites
    14. Computational Studies: Cisplatin
    15. Computational Studies: Proton/Water Coupling to Metals in Biological Reaction Mechanisms
    16. Determining Transition States in Bioinorganic Reactions
    17. Electronic Structure Calculations: Dinitrogen Reduction in Nitrogenase and Synthetic Model Systems
    18. Electronic Structure Calculations: Metal Carbonyls
    19. Electronic Structure Calculations: Transition Metal—NO Complexes
    20. Electronic Structure of Metal—Metal Bonds
    21. Energy Research: Computational Challenges
    22. Gaussian Basis Sets for Quantum Mechanical (QM) Calculations
    23. Hydrogenases: Theoretical Investigations Towards Bioinspired H2 Production and Activation
    24. Modeling Metalloenzymes with Density Functional and Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations: Progress and Challenges
    25. Molecular Mechanics in Bioinorganic Chemistry
    26. Multiconfigurational Quantum Mechanics (QM) for Heavy Element Compounds
    27. Multiple Aromaticity, Multiple Antiaromaticity, and Conflicting Aromaticity in Inorganic Systems
    28. Nature of the Catecholate—Fe(III) Bond: High Affinity Binding and Substrate Activation in Bioinorganic Chemistry
    29. Noble Gas Compounds: Reliable Computational Methods
    30. Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications
    31. Potential Energy Surfaces for Metal-Assisted Chemical Reactions
    32. Quantum Mechanical/Molecular Mechanical (QM/MM) Methods and Applictions in Bioinorganic Chemistry
    33. Quantum-Chemistry-Centered Normal Coordinate Analysis (QCC-NCA): Application of NCA for the Simulation of the Vibrational Spectra of Large Molecules
    34. Reaction Coordinate of Pyranopterin Molybdenum Enzymes
    35. Spectroscopic Properties Obtained from Time-Dependent Density Functional Theory (TD-DFT)
    36. Spectroscopic Properties of Protein-Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches
    37. Spin Contamination in Inorganic Chemistry Calculations
    38. Spin-Orbit Coupling: Effects in Heavy Element Chemistry
    39. Structural Origins of Noninnocent Coordination Chemistry
    40. Theoretical Aspects of Main Group Multiple Bonded Systems
    41. Water Oxidation by the Manganese Cluster in Photosynthesis
  4. Energy Chemistry
  5. General Principles
  6. Inorganic and Coordination Chemistry
  7. Lanthanides and Actinides
  8. Main Group Elements
  9. Medicinal Inorganic Chemistry
  10. Nuclear Chemistry and Radionuclides
  11. Organometallic Chemistry
  12. Physical Methods
  13. Solid State, Materials and Nanomaterials
  14. Transition Metals

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