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: Principles and Applications of Density Functional Theory in Inorganic Chemistry II
  title info:
    title: with contributions by numerous experts
  name:
    name part: Kaltsoyannis, N.
    role:
      role term: editor.
    role:
      role term: edt
    role:
      role term: http://id.loc.gov/vocabulary/relators/edt
  name:
    name part: McGrady, J.E.
    role:
      role term: editor.
    role:
      role term: edt
    role:
      role term: http://id.loc.gov/vocabulary/relators/edt
  name:
    name part: SpringerLink (Online service)
  type of resource: text
  origin info:
    place:
      place term: gw
    date issued: 2004
    edition: 1st ed. 2004.
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: electronic
    form: electronic resource
    reformatting quality: access
    form: remote
    extent: X, 244 p. online resource.
  abstract: It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.
  table of contents: Agostic Interactions from a Computational Perspective: One Name, many Interpretations -- Computational Bioinorganic Chemistry -- Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods -- Computing the Properties of Materials from First Principles with SIESTA -- The Performance of Hybrid Density Functionals in Solid State Chemistry -- Author Index 101-113.
  note: edited by N. Kaltsoyannis, J.E. McGrady.
  subject:
    topic: Inorganic chemistry
  subject:
    topic: Chemistry, Physical and theoretical
  subject:
    topic: Physical chemistry
  subject:
    topic: Inorganic Chemistry
  subject:
    topic: Theoretical and Computational Chemistry
  subject:
    topic: Physical Chemistry
  classification: QD146-197
  classification: 546
  related item:
    title info:
      title: Springer eBooks
  related item:
    title info:
      title: Structure and Bonding, 113
  identifier: 9783540409663
  identifier: https://doi.org/10.1007/b12226
  record info:
    record creation date: 121227
    record change date: 20191023201612.0
    record identifier: 978-3-540-40966-3