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Ch. 1 | MEP: A Tool for Interpretation and Prediction. From Molecular Structure to Solvation Effects | 1 |
Ch. 2 | Molecular Electrostatic Potentials from Density Functional Theory | 105 |
Ch. 3 | The Use of Electrostatic Potential Fields in QSAR and QSPR | 143 |
Ch. 4 | Generalization of the Molecular Electrostatic Potential for the Study of Noncovalent Interactions | 181 |
Ch. 5 | Molecular Recognition via Electrostatic Potential Topography | 219 |
Ch. 6 | Molecular Electrostatic Potentials and Fields: Hydrogen Bonding, Recognition, Reactivity and Modelling | 257 |
Ch. 7 | Molecular Electrostatic Potentials for Large Systems | 297 |
Ch. 8 | Protein Electrostatics | 333 |
Ch. 9 | The Lorentz-Debye-Sack Theory and Dielectric Screening of Electrostatic Effects in Proteins and Nucleic Acids | 371 |
Ch. 10 | Modelling Intrinsic Basicities: The Use of the Electrostatic Potentials and the Atoms-in-Molecules Theory | 407 |
Ch. 11 | Computed Electrostatic Potentials in Molecules, Clusters, Solids and Biosystems Containing Transition Metals | 457 |
Ch. 12 | Studies on the Molecular Electrostatic Potential Inside the Microporous Material and Its Relevance to their Catalytic Activity | 509 |
Ch. 13 | X-ray Diffraction and the Potential Distribution in Crystals | 543 |
Ch. 14 | Molecular Electrostatic Potentials vs. DFT Descriptors of Reactivity | 587 |
Ch. 15 | Electrostatic Potential, Bond Density and Bond Order in Molecules and Clusters | 619 |
Ch. 16 | Relationships of Electrostatic Potentials to Intrinsic Molecular Properties | 649 |
Index | 661 |
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