| Document Type
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BL
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| Record Number
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755806
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| Doc. No
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b575768
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| Main Entry
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by Enrico Clementi.
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| Title & Author
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Determination of Liquid Water Structure : : Coordination Numbers for Ions and Solvation for Biological Molecules\ by Enrico Clementi.
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| Publication Statement
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Berlin, Heidelberg : Springer Berlin Heidelberg, 1976
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| Series Statement
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Lecture notes in chemistry, 2.
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| Page. NO
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(VI, 107 pages)
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| ISBN
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3540078703
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: 3642930522
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: 9783540078708
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: 9783642930522
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| Contents
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1. Description of a Chemical System as a Set of m Fixed Nuclei and n Electrons --; 1.1 Introduction --; 1.2 The SCF-LCAO-MO Approximation --; 1.3 The Correlation Energy Correction --; 1.4 Statistical Estimate of the Correlation Energy --; 1.5 Configuration Interaction --; 1.6 Combination of Statistical Methods and C.I. Techniques --; 1.7 Molecular Extra Correlation Energy --; 1.8 Choice of the Basis Set for the SCF-LCAO-MO Functions --; 1.9 Electron Population Analyses --; 1.10 Bond Energy Analyses in a Single Molecule --; 1.11 Bond Energy Analyses for Molecular Complexes --; 1.12 Bond Energy Analyses to Derive Chemical Structural Formulas --; 1.13 References --; 2. Structure of Liquid Water as a Test Case --; 2.1 Introduction --; 2.2 Approximate Hartree-Fock Potential for the Water Dimer --; 2.3 Polymers of Water Molecules in the Hartree-Fock Approximation --; 2.4 Monte Carlo Simulation of Liquid Water Using an Hartree-Fock Potential --; 2.5 Structure of Liquid Water Using an Accurate Potential --; 2.6 References --; 3. Coordination Numbers and Solvation Shells --; 3.1 Introduction --; 3.2 Structure of Water Arounds Ion Pairs --; 3.3 The Three-body Effects --; 3.4 More Accurate Determination of the Coordination Numbers for Ions --; 3.5 Solvation Potentials for Amino Acids --; 3.6 Conclusions --; 3.7 References.
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| Abstract
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One should distinguish between coordination numbers and hydration numbers. Following Bockris.
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| Subject
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Biochemistry.
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| Subject
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Chemistry.
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| Subject
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Physical organic chemistry.
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| LC Classification
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QD543.B946 1976
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| Added Entry
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Enrico Clementi
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