New Materials Design

Abstract

In this paper we report our recent results on the design of materials with controlled properties by the application of computational chemistry methods, new algorithms and scalable software.

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Document Details

Document Type
Technical Report
Publication Date
May 28, 2003
Accession Number
ADA416473

Entities

People

  • Gregory A. Voth
  • Jerry A. Boatz
  • Mark S. Gordon
  • Ruth Pachter
  • Sharon Hammes-Schiffer

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Air Force
  • Air Force Research Laboratories
  • Aromatic Polycyclic Hydrocarbons
  • Chemical Compounds
  • Chemical Synthesis
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Decomposition
  • Density Functional Theory
  • Department Of Defense
  • Electronic Structure Theory
  • Materials
  • Molecular Dynamics
  • Organic Chemistry
  • Three Dimensional