Enabling Computational Technologies for the Accurate Prediction/Description of Molecular Interactions in Condensed Phases

Abstract

We developed and applied models to compute accurately the molecular interactions between a mobile or stationary phase and a target substrate or analyte, which are fundamental to diverse technologies, e.g., sensor or separation design. With these models we achieved good success in predicting key chemical properties in condensed phases, including, inter alia, optical spectra, acidity/basicity (including at multiple sites), and electrochemical redox potentials.

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Document Details

Document Type
Technical Report
Publication Date
Oct 08, 2014
Accession Number
ADA614776

Entities

People

  • Christopher Cramer

Organizations

  • University of Minnesota

Tags

Communities of Interest

  • Energy and Power Technologies
  • Human Systems

DTIC Thesaurus Topics

  • Abstracts
  • Agreements
  • Chemical Compounds
  • Chemical Engineering
  • Chemical Properties
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computations
  • Department Of Defense
  • Dispersions
  • Engineering
  • Free Energy
  • Mathematics
  • Physical Chemistry
  • Quantum Chemistry
  • Students

Fields of Study

  • Chemistry

Readers

  • Nanocomposite Materials Science
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Sensor Fusion and Tracking Systems.