Quantum Chemical Investigations of the Mechanism of Cationic Polymerization and Theoretical Prediction of Crystal Densities and Decomposition Pathways of Energetic Molecules.

Abstract

Contents: Ab-initio quantum chemical investigations of the mechanism of cationic polymerization; Development of theoretical procedures for prediction of crystal structures and densities; Ab-initio quantum chemical MODPOT/VRDDO/MERGE calculations on nitro-explosives; and Decomposition pathways of energetic compounds.

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Document Details

Document Type
Technical Report
Publication Date
Oct 15, 1981
Accession Number
ADA108520

Entities

People

  • Joyce J. Kaufman

Organizations

  • Johns Hopkins University

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Biological Sciences
  • Chemical Compounds
  • Chemical Engineering
  • Chemistry
  • Computational Chemistry
  • Computational Science
  • Crystal Structure
  • Energetic Materials
  • Explosives
  • First Principles Calculations
  • Geometry
  • Materials
  • Military Research
  • Munitions
  • Physics
  • Physics Laboratories
  • Polymers

Fields of Study

  • Chemistry

Readers

  • Plasma Physics / Magnetohydrodynamics
  • Polymer Science and Technology
  • Quantum Dot Semiconductor Device Photonics and Graphene Optoelectronic Materials and THz Physics.

Technology Areas

  • Quantum Computing