Computational Aspects for Large Chemical Systems [electronic resource] by E. Clementi.

1. 1 STATEMENT OF THE PROBLEM Quantum chemistry judged not from the ever present possibility of unex­ pected developments but on the basis of the achievements in the last fifty years, is predominantly limited to attempts to solve for the energy and expectation values of wave functions representing,...

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Bibliographic Details
Uniform Title:Lecture Notes in Chemistry, 2192-6603 ; 19
Main Author: Clementi, E. (Author)
Corporate Author: SpringerLink (Online service)
Language:English
Published: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 1980.
Edition:1st ed. 1980.
Series:Lecture Notes in Chemistry, 19
Subjects:
Chemistry, Physical and theoretical.
Online Access:
Springer Book Archive - Chemistry & Material Science: 1980 (Springer Link)
Format: Electronic eBook
Contents:
  • 1.0 Introduction
  • 1.1 Statement of the Problem
  • 1.2 Definition of Chemical Complexity
  • 1.3 On the Upper Limit of Quantum Chemical Computations
  • 1.4 A General Method for Simulations of a Complex Chemical System
  • 2.0 Complexity Because of the “Size” of the Largest Molecule in the System
  • 2.1 Comments on Conformational Analyses for a Single Molecule
  • 2.2 A New Method for Protein-Substrate Interaction Simulations.
  • 2.3 Further Improvements for Enzymatic Reaction Simulations
  • 3.0 Analyses of Chemical Bonds
  • 3.1 Introduction
  • 3.2 Bond Energy Analysis
  • 3.3 One-Center Energies and the Molecular Orbital Valance State
  • 3.4 Two-Center Bond Energy: Benzene
  • 3.5 Orbital and Electron Energies
  • 3.6 MOVS and Hybridization
  • 3.7 Bond Energy Analysis: A “New” Formalism
  • 3.8 Chemical Formulae From the Bonded Atom Pairs Analysis
  • 3.9 Definition of Atoms and Molecules
  • 3.10 BEA and Reaction Surface
  • 3.11 BAP and Reaction Surface
  • 3.12 Bond Energy Analysis and Vibrational Analysis
  • 4.0 Atom-Atom Pair Potentials
  • 4.1 Preliminary Comments
  • 4.2 Atomic Classes for Atoms in Molecules
  • 4.3 Determination of Two-Body Pair Potentials
  • 4.4 Pair Potentials and Ab Initio Computations
  • 4.5 Minimal Basis Set and Basis Set Superposition Error
  • 4.6 The Dispersion Energy
  • 4.7 Three and Many Body Corrections
  • 5.0 Complexity Because of the Number of Components in the Chemical System
  • 5.1 Liquid Water
  • 5.2 Ion Water Clusters: Two Body Potentials
  • 5.3 Ionic Solutions: Effective Two Body Potentials
  • 5.4 Ionic Solutions: n-Body Correction
  • 5.5 Energy Maps and Water Structure In Solutions
  • 5.6 Monte Carlo Simulation of the Interaction Between Glycine and the Corresponding Zwitterion
  • 5.7 Serine and the Corresponding Zwitterion
  • 5.8 Enzyme-Water Interaction in Solution: A Preliminary Study on Lysozyme
  • 5.9 The Water Structure in the Active Cleft of Human Carbonic Anhydrase/B
  • 5.10 Contour Maps for the Molecular Fragments of DNA
  • 5.11 Monte Carlo Simulations for Bases and Base-Pairs in Nucleic Acids
  • 5.12 Solvation of B-DNA Double Helix at T=300°K
  • 5.13 Solvation of Na±B-DNA at 300°K
  • 5.14 Conclusion
  • 6.0 References.