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Molecular Electrostatic Potentials: Concepts and Applications Book

Molecular Electrostatic Potentials: Concepts and Applications
Molecular Electrostatic Potentials: Concepts and Applications, , Molecular Electrostatic Potentials: Concepts and Applications has a rating of 4.5 stars
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Molecular Electrostatic Potentials: Concepts and Applications, , Molecular Electrostatic Potentials: Concepts and Applications
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  • Molecular Electrostatic Potentials: Concepts and Applications
  • Written by author J.S. Murray
  • Published by Elsevier Science, November 1996
  • Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chem
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Ch. 1MEP: A Tool for Interpretation and Prediction. From Molecular Structure to Solvation Effects1
Ch. 2Molecular Electrostatic Potentials from Density Functional Theory105
Ch. 3The Use of Electrostatic Potential Fields in QSAR and QSPR143
Ch. 4Generalization of the Molecular Electrostatic Potential for the Study of Noncovalent Interactions181
Ch. 5Molecular Recognition via Electrostatic Potential Topography219
Ch. 6Molecular Electrostatic Potentials and Fields: Hydrogen Bonding, Recognition, Reactivity and Modelling257
Ch. 7Molecular Electrostatic Potentials for Large Systems297
Ch. 8Protein Electrostatics333
Ch. 9The Lorentz-Debye-Sack Theory and Dielectric Screening of Electrostatic Effects in Proteins and Nucleic Acids371
Ch. 10Modelling Intrinsic Basicities: The Use of the Electrostatic Potentials and the Atoms-in-Molecules Theory407
Ch. 11Computed Electrostatic Potentials in Molecules, Clusters, Solids and Biosystems Containing Transition Metals457
Ch. 12Studies on the Molecular Electrostatic Potential Inside the Microporous Material and Its Relevance to their Catalytic Activity509
Ch. 13X-ray Diffraction and the Potential Distribution in Crystals543
Ch. 14Molecular Electrostatic Potentials vs. DFT Descriptors of Reactivity587
Ch. 15Electrostatic Potential, Bond Density and Bond Order in Molecules and Clusters619
Ch. 16Relationships of Electrostatic Potentials to Intrinsic Molecular Properties649
Index661


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