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: Theory and applications of computational chemistry
    sub title: the first forty years
  name:
    name part: Dykstra, Clifford E.
  name:
    name part: ScienceDirect (Online service)
  type of resource: text
  genre: bibliography
  genre: Electronic books.
  origin info:
    place:
      place term: ne
    place:
      place term: Amsterdam
    place:
      place term: Boston
    publisher: Elsevier
    date issued: 2005
    edition: 1st ed.
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource (xxvii, 1308 pages) : illustrations (some color)
  abstract: Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field.
  table of contents: Computing technologies, theories, and algorithms : the making of 40 years and more of theoretical and computational chemistry / Clifford E. Dykstra, Gernot Frenking, Kwang S. Kim, Gustavo E. Scuseria -- Dynamical, time-dependent view of molecular theory / Yngve Öhrn, Erik Deumens -- Computation of non-covalent binding affinities / J. Andrew McCammon -- Electrodynamics in computational chemistry / Linlin Zhao, Shengli Zou, Encai Hao, George C. Schatz -- Variational transition state theory / Bruce C. Garrett, Donald G. Truhlar -- Computational chemistry : attempting to simulate large molecular systems / Enrico Clementi -- The beginnings of coupled-cluster theory : an eyewitness account / Josef Paldus -- Controlling quantum phenomena with photonic reagents / Herschel Rabitz -- First-principles calculations of anharmonic vibrational spectroscopy of large molecules / R.B. Gerber, G.M. Chaban, B. Brauer, Y. Miller -- Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces / Hrant P. Hratchian, H. Bernhard Schlegel -- Progress in the quantum description of vibrational motion of polyatomic molecules / Joel M. Bowman, Stuart Carter, Nicholas C. Handy -- Toward accurate computations in photobiology / Adalgisa Sinicropi, Massimo Olivucci -- The nature of the chemical bond in the light of an energy decomposition analysis / Matthias Lein, Gernot Frenking -- Superoperator many-body theory of molecular currents : non-equilibrium Green functions in real time / Upendra Harbola, Shaul Mukamel -- Role of computational chemistry in the theory of unimolecular reaction rates / William L. Hase, Reinhard Schinke -- Molecular dynamics : an account of its evolution / Raymond Kapral, Giovanni Ciccotti -- Equations of motion methods for computing electron affinities and ionization potentials / Jack Simons -- Multireference coupled cluster method based on the Brillouin-Wigner perturbation theory / Petr Čársky, Jiří Pittner, Ivan Hubač -- Electro…
  note: editors, Clifford E. Dykstra [and others].
  note: Includes bibliographical references and index.
  note: English.
  subject:
    topic: Chemistry
    topic: Data processing
  subject:
    topic: Chemistry
    topic: history
  subject:
    topic: Electronic Data Processing
    topic: history
  subject:
    topic: Cheminformatics
  subject:
    topic: Computers
    topic: history
  subject:
    topic: Chimio-informatique
  subject:
    topic: SCIENCE
    topic: Chemistry
    topic: Clinical
  subject:
    topic: Chemistry
    topic: Data processing
  subject:
    topic: Theoretische chemie
  subject:
    topic: Kwantumchemie
  subject:
    topic: Computational chemistry
  subject:
    topic: Dynamica
  subject:
    topic: Chemische binding
  subject:
    topic: Ab initio berekeningen
  classification: QD39.3.E46 T45 2005eb
  classification: 542/.85
  related item:
    title info:
      title: Theory and applications of computational chemistry
    origin info:
      publisher: Amsterdam ; Boston : Elsevier, 2005
      edition: 1st ed.
    identifier: (DLC) 2005049899
    identifier: (OCoLC)60557552
  identifier: 9780444517197
  identifier: 0444517197
  identifier: 0080456243
  identifier: 9780080456249
  identifier: 1280638222
  identifier: 9781280638220
  identifier: 9786610638222
  identifier: 6610638225
  identifier: 0444519041
  identifier: 106396:106428 Elsevier Science & Technology
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: OPELS
    record creation date: 070802
    record change date: 20260326150030.7
    record identifier: in00005731320
    language of cataloging:
      language term: eng