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: Computational materials science
  name:
    name part: Leszczynski, Jerzy
    name part: 1949-
  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: 2004
    edition: 1st ed.
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource (xiii, 457 pages) : illustrations
  abstract: Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics, molecular dynamics, and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs, and chemicals. This volume on Computational Material Sciences covers selected examples of notable applications of computational techniques to material science. The chapters contained in this volume include discussions of the phenomenon of chaos in chemistry, reaction network analysis, and mechanisms of formation of clusters. Details of more practical applications are also included in the form of reviews of computational design of new materials and the prediction of properties and structures of well known molecular assemblies. Current developments of effective computational methods, which will help in understanding, predicting, and optimizing periodic systems, nanostructures, clusters and model surfaces are also covered in this volume. 1. Reviews of current computational methods applied in material science 2. Reviews of practical applications of modelling of structures and properties of materials 3. Cluster and periodical approaches.
  table of contents: Chaos and Chemistry: Simple Models to Understand Chaos in Chemistry. -- Reaction Network Analysis. The Kinetics and Mechanism of Water-Gas-Shift Reaction on Cu(111). -- Clusters, the Intermediate State of Matter. -- Computer Simulation of Fullerenes and Fullerites. -- Theoretical Approaches to the Design of Functional Nanomaterials. -- Methods and Implementation of Robust, High-Precision Gaussian Basis DFT Calculations for Periodic Systems: The GTOFF Code. -- Many-Body Luminescence from Highly Excited -- Quantum-Confined Structures. -- Spin-Polarised Surfaces: Current State of Density Functional Theory Investigations. -- Simulating the Structure and Reactivity of Oxide Surfaces from First Principles. -- A Theory-Guided Design of Bimetallic Nanoparticle Catalysts for Fuel Cell Applications. -- Supported Metal Species and Adsorption Complexes on Metal Oxides and in Zeolites: Density Functional Cluster Model Studies.
  note: edited by Jerzy Leszczynski.
  note: Includes bibliographical references and index.
  subject:
    topic: Materials science
    topic: Mathematical models
  subject:
    topic: Materials science
    topic: Computer simulation
  subject:
    topic: Science des matériaux
    topic: Modèles mathématiques
  subject:
    topic: Science des matériaux
    topic: Simulation par ordinateur
  subject:
    topic: TECHNOLOGY & ENGINEERING
    topic: Material Science
  subject:
    topic: Materials science
    topic: Computer simulation
  classification: TA403.6 C63 2004eb
  classification: 620.11011
  related item:
    title info:
      title: Computational materials science
    origin info:
      publisher: Amsterdam ; Boston : Elsevier, 2004
      edition: 1st ed.
    identifier: (DLC) 2006273145
    identifier: (OCoLC)54825586
  related item:
    title info:
      title: Theoretical and computational chemistry ; 15
  identifier: 9780444513007
  identifier: 0444513000
  identifier: 9780080529639
  identifier: 0080529631
  identifier: 97422:97425 Elsevier Science & Technology
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: OPELS
    record creation date: 070802
    record change date: 20260326150025.3
    record identifier: in00005731254
    language of cataloging:
      language term: eng