rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Hybrid Methods of Molecular Modeling
  name:
    name part: Tchougréeff, Andrei L.
    role:
      role term: creator
    role:
      role term: author.
  name:
    name part: SpringerLink (Online service)
  type of resource: text
  origin info:
    place:
      place term: ne
    date issued: 2008
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: electronic
    form: electronic resource
    reformatting quality: access
    form: remote
    extent: XVIII, 344 p. online resource.
  abstract: Hybrid Methods of Molecular Modeling is a self-contained advanced review volume. It provides a step by step derivation of the consistent theoretical picture of hybrid modeling methods and a thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The book presents its material sequentially, paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for the practical development of the robust modeling code. Historical remarks are given when it is necessary to put the current work in a more general context and to establish a relationship with other areas of computational chemistry. The reader should have experience with the rudimentary concepts of computational chemistry and/or molecular modeling. A basic knowledge of operators, wave functions, and electron densities is required. The book is also intended both for practicing experts in computational materials science, nanoscience, biochemistry, and those who are interested in broadening their knowledge with the current concepts of hybrid modeling and its limitations.
  table of contents: Molecular modeling: Motivation and general setting -- Molecular potential energy -- Basics of quantum mechanical technique -- Alternative representations -- Basics of quantum chemistry -- Alternative tools -- Separating electronic variables -- Hybrid perspective: Ab initio methods -- Pseudopotential methods and valence approximation -- Hartree-Fock-Roothaan based semiempirics -- Non-Hartree-Fock semiempirics -- Molecular mechanics -- Hybrid methods for complex systems -- Deductive molecular mechanics: Motivation -- Electronic structure in SLG approximation -- DMM family -- What is DMM? -- Intersubsystem frontier -- Conclusion -- Coordination compounds: Characteristic of coordination compounds (CCs) -- Hybrid and classical models of CCs -- Qualitative picture of bonding in metal complexes -- Hybrid model for CCs -- Mechanistic model for stereochemistry of CCs -- Hybrid models of spin-active compounds -- Conclusion.
  note: by Andrei L. Tchougréeff.
  subject:
    topic: Chemistry
  subject:
    topic: Chemoinformatics
  subject:
    topic: Physical chemistry
  subject:
    topic: Chemistry, Physical and theoretical
  subject:
    topic: Bioinformatics
  subject:
    topic: Computational biology
  subject:
    topic: Materials science
  subject:
    topic: Nanotechnology
  subject:
    topic: Chemistry
  subject:
    topic: Theoretical and Computational Chemistry
  subject:
    topic: Computer Applications in Chemistry
  subject:
    topic: Physical Chemistry
  subject:
    topic: Materials Science, general
  subject:
    topic: Nanotechnology
  subject:
    topic: Computer Appl. in Life Sciences
  classification: QD450-801
  classification: 541.2
  related item:
    title info:
      title: Springer eBooks
  related item:
    title info:
      title: Progress in Theoretical Chemistry and Physics, 17
  identifier: 9781402081897
  identifier: http://dx.doi.org/10.1007/978-1-4020-8189-7
  record info:
    record creation date: 100301
    record change date: 20151030001419.0
    record identifier: 978-1-4020-8189-7