Encyclopedia of Inorganic and Bioinorganic Chemistry

Encyclopedia of Inorganic and Bioinorganic Chemistry

Online ISBN: 9781119951438

DOI: 10.1002/9781119951438

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  1. Bioinorganic Chemistry
  2. Catalysis
  3. Computational Methods
    1. Ab initio and Semiempirical Methods
    2. Ab Initio Calculations
    3. Angular Overlap Model
    4. Antibonding
    5. Approximate Density Functionals: Which Should I Choose?
    6. Atomization Enthalpy of Metals
    7. Back Bonding
    8. Band Gap
    9. BCS Theory
    10. Bond Valence Method
    11. Broken Symmetry States of Iron—Sulfur Clusters
    12. Calculation of Bonding Properties
    13. Calculation of Reduction Potential and pKa
    14. Charge Carrier
    15. Charge Density Wave
    16. CNDO Calculations
    17. Combined Density Functional Theory (DFT) and Electrostatics Study of the Proton Pumping Mechanism in Cytochrome C Oxidase
    18. Computational Methods: Heteropolyoxoanions
    19. Computational Methods: Lanthanides and Actinides
    20. Computational Methods: Modeling of Reactivity in Zn-Containing Enzymes
    21. Computational Methods: Transition Metal Clusters
    22. Computational Studies: B12 Cofactors and their Interaction with Enzyme Active Sites
    23. Computational Studies: Boranes
    24. Computational Studies: Chemical Evolution of Metal Sites
    25. Computational Studies: Cisplatin
    26. Computational Studies: Proton/Water Coupling to Metals in Biological Reaction Mechanisms
    27. Conduction Band
    28. Conduction Band Edge
    29. Configuration Interaction
    30. Cooper Pair
    31. Crystal Orbitals
    32. Density Functional Theory
    33. Density of States
    34. Determining Transition States in Bioinorganic Reactions
    35. Dewar–Chatt–Duncanson Bonding Model
    36. Electron Deformation Density
    37. Electronic Structure Calculations: Dinitrogen Reduction in Nitrogenase and Synthetic Model Systems
    38. Electronic Structure Calculations: Metal Carbonyls
    39. Electronic Structure Calculations: Transition Metal—NO Complexes
    40. Electronic Structure of Metal—Metal Bonds
    41. Energy Bands
    42. Energy Factored Force Field
    43. Energy Research: Computational Challenges
    44. Extended Hückel Molecular Orbital Theory
    45. Fenske–Hall Method
    46. Fermi Level
    47. Fermi Surface
    48. Force Constant
    49. Fragment Orbitals
    50. Free Electron Theory
    51. Frequency Factored Force Field
    52. Fuoss–Eigen Equation
    53. Gaussian Basis Sets for Quantum Mechanical (QM) Calculations
    54. Hartree–Fock Theory
    55. Heitler–London Wavefunction
    56. Hückel Theory
    57. Hydrogenases: Theoretical Investigations Towards Bioinspired H2 Production and Activation
    58. LCAO Approximation
    59. Marcus Equation
    60. Marcus Treatment
    61. Modeling Metalloenzymes with Density Functional and Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations: Progress and Challenges
    62. Molecular Mechanics
    63. Molecular Mechanics in Bioinorganic Chemistry
    64. Mulliken–Hund Wavefunction
    65. Multiconfigurational Quantum Mechanics (QM) for Heavy Element Compounds
    66. Multiple Aromaticity, Multiple Antiaromaticity, and Conflicting Aromaticity in Inorganic Systems
    67. Nature of the Catecholate—Fe(III) Bond: High Affinity Binding and Substrate Activation in Bioinorganic Chemistry
    68. Noble Gas Compounds: Reliable Computational Methods
    69. Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications
    70. Overlap Integral
    71. Perturbation Theory
    72. Potential Energy Surfaces for Metal-Assisted Chemical Reactions
    73. Quantum Mechanical/Molecular Mechanical (QM/MM) Methods and Applictions in Bioinorganic Chemistry
    74. Quantum-Chemistry-Centered Normal Coordinate Analysis (QCC-NCA): Application of NCA for the Simulation of the Vibrational Spectra of Large Molecules
    75. Reaction Coordinate of Pyranopterin Molybdenum Enzymes
    76. Semi Empirical Theoretical Methods
    77. Spectroscopic Properties Obtained from Time-Dependent Density Functional Theory (TD-DFT)
    78. Spectroscopic Properties of Protein-Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches
    79. Spin Contamination in Inorganic Chemistry Calculations
    80. Spin-Orbit Coupling: Effects in Heavy Element Chemistry
    81. Stoner Criterion
    82. Structural Origins of Noninnocent Coordination Chemistry
    83. Strukturbericht Symbols
    84. Sum Frequency Generation
    85. Theoretical Aspects of Main Group Multiple Bonded Systems
    86. Tight-Binding Approximation
    87. Wannier Functions
    88. Water Oxidation by the Manganese Cluster in Photosynthesis
    89. Zero Point Energy
  4. Energy Chemistry
  5. Environmental Chemistry
  6. General Principles
  7. Green Chemistry and Sustainability
  8. Inorganic and Coordination Chemistry
  9. Lanthanides and Actinides
  10. Main Group Elements
  11. Medicinal Inorganic Chemistry
  12. Metalloproteins
  13. Nuclear Chemistry and Radionuclides
  14. Organometallic Chemistry
  15. Physical Methods
  16. Solid-State, Materials, and Nanomaterials
  17. Toxicology
  18. Transition Metals

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