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:
    non sort: A
    title: New-Generation Density Functional
    sub title: Towards Chemical Accuracy for Chemistry of Main Group Elements
  name:
    name part: Zhang, Igor Ying.
    role:
      role term: creator
    role:
      role term: author.
  name:
    name part: Xu, Xin.
    role:
      role term: author.
  name:
    name part: SpringerLink (Online service)
  type of resource: text
  origin info:
    place:
      place term: gw
    date issued: 2014
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: electronic
    form: electronic resource
    reformatting quality: access
    form: remote
    extent: IX, 110 p. 31 illus., 15 illus. in color. online resource.
  abstract: A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.
  table of contents: An overview of modern density functional theory (DFT) -- A new generation of doubly hybrid density functionals (DHDFs) -- Benchmarking the performance of DHDFs for the main group chemistry -- XYG3 results for some selected applications -- Concluding remarks.
  note: by Igor Ying Zhang, Xin Xu.
  subject:
    topic: Chemistry
  subject:
    topic: Chemoinformatics
  subject:
    topic: Chemistry, Physical and theoretical
  subject:
    topic: Bioinformatics
  subject:
    topic: Computational biology
  subject:
    topic: Quantum physics
  subject:
    topic: Chemistry
  subject:
    topic: Theoretical and Computational Chemistry
  subject:
    topic: Quantum Physics
  subject:
    topic: Computer Appl. in Life Sciences
  subject:
    topic: Computer Applications in Chemistry
  classification: QD450-801
  classification: 541.2
  related item:
    title info:
      title: Springer eBooks
  related item:
    title info:
      title: SpringerBriefs in Molecular Science
  identifier: 9783642404214
  identifier: http://dx.doi.org/10.1007/978-3-642-40421-4
  record info:
    record creation date: 131119
    record change date: 20151204165136.0
    record identifier: 978-3-642-40421-4