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: Theoretical chemistry for experimental chemists
    sub title: pragmatics and fundamentals
  name:
    name part: Tanaka, Kazuyoshi
    role:
      role term: creator
    role:
      role term: author.
  name:
    name part: ProQuest (Firm)
  type of resource: text
  genre: bibliography
  genre: Electronic books.
  origin info:
    place:
      place term: si
    date issued: 2020
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource.
  table of contents: 1. Introduction -- 2. Actual Potentials of Theoretical Chemistry: What Can Be Obtained -- 2-1 Molecular Structure -- 2-2 Chemical Bonds -- 2-3 Electronic Structures -- 2-4 Electronic Properties -- 2-5 Optical Properties -- 2-6 Mechanical Properties -- 2-7 Chemical Reaction -- 2-8 Molecular Design -- 3. Fundamentals of the Analysis Tools -- 3-1 Molecular Orbital Calculations -- 3-2 Density Functional Theory (DFT) Calculations -- 3-3 ONIOM Calculations -- 3-4 Crystal Orbital Calculations -- 3-5 Molecular Mechanics and Molecular Dynamics Calculations -- 3-6 Hints for Selection of Appropriate Calculation Methods -- 4. Toward More Sophisticated (Further) Problems -- 4-1 General Nanoscience -- 4-2 Electrochemistry -- 4-3 Catalytic Chemistry -- 4-4 Biological Themes.
  note: Kazuyoshi Tanaka.
  note: Electronic resource.
  note: Includes bibliographical references.
  subject:
    topic: Chemistry, Physical and theoretical
  subject:
    topic: Cheminformatics
  subject:
    topic: Nanochemistry
  subject:
    topic: Catalysis
  classification: QD453.3 .T36 2020
  classification: 541/.2
  related item:
    title info:
      title: Theoretical Chemistry for Experimental Chemists : Pragmatics and Fundamentals
    name:
      name part: Tanaka, Kazuyoshi
    origin info:
      publisher: Singapore : Springer Singapore Pte. Limited,c2020
  identifier: 9789811571954
  identifier: 9811571953
  identifier: 9811571937
  identifier: 9789811571930
  identifier: https://ebookcentral.proquest.com/lib/tamucs/detail.action
  record info:
    record content source: NhCcYBP
    record creation date: 200905
    record change date: 20250816203928.6
    record identifier: in00004358978