Atomistic Models

Concepts in Computational Chemistry

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126 pages
Basic and some selected advanced concepts in computational chemistry and molecular modeling presented on the M.Sc./Ph.D. level for both specialists and non-specialists in theoretical chemistry.
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Om författaren

Per-Olof Åstrand was born in Sätila in western Sweden in 1965 and grew up in Tygelsjö just south of Malmö in the very southern part of Sweden. After a compulsory military service, he moved to Lund in 1985 to study at Lund University for a degree in chemical engineering which was completed in 1990....


Chemical modeling on the atomistic scale has become a general tool in chemistry research, but it is not always easy to understand the limitations of the applied methods or to interpret the results. Here, the concepts of computational chemistry is introduced on the M.Sc./Ph.D. level (basic knowledge in physical chemistry is assumed). The focus is on the user's perspective, the concepts needed to use computational chemistry in state-of-the-art research, and not on the method developer's perspective as efficient algorithms or software implementation.

This first edition includes chapters on computational quantum chemistry and force-field methods, whereas chapters on statistical thermodynamics and molecular simulations will be included in the next edition.

  1. Introduction
    1. What is molecular modeling?
    2. Briefsummary
  2. Molecular quantum mechanics
    1. The Schrödinger equation
    2. The molecular Hamiltonian
    3. Some basic properties of the wavefunction
    4. The Born-Oppenheimer approximation
    5. Atomic orbitals
    6. Molecular orbitals
    7. The variational principle
    8. Perturbation theory
    9. First and second-order electric properties
    10. The Hartree-Fock approximation
    11. Basis set expansion
    12. Electron correlation
    13. Density functional theory
  3. Force fields
    1. Introduction to force fields
    2. Force-field terms for covalent bonding
    3. Intermolecular interactions
    4. Intermolecular forces from quantum mechanics