Tools for Condensed Phase Computational Chemistry

Abstract

The workshop developed recommendations for those computational chemistry tools best suited to attack research problems in properties of energetic molecules - individually and in condensed phases. A small, international group of experts presented their work and discussed current tools of computational chemistry in the context of the Army program of energetic material design. These experts, chosen for their specific skills, came from Europe and the US.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 2004
Accession Number
ADA427390

Entities

People

  • Krzysztof Szalewicz

Organizations

  • University of Delaware

Tags

DTIC Thesaurus Topics

  • Chemical Engineering
  • Chemical Reactions
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Crystal Lattices
  • Crystal Structure
  • Density Functional Theory
  • Electron Density
  • Electrons
  • Energetic Materials
  • First Principles Calculations
  • Materials
  • Military Research
  • Molecular Dynamics
  • Physics

Fields of Study

  • Chemistry

Readers

  • Academic Conference Management
  • Instructional Design and Training Evaluation.
  • Quantum Chemistry