CCDC webinar: Combining data mining and DFT to discover functional organic materials


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In this webinar, Jeremy Johnson from Brigham Young University will discuss his research which combines data mining and computational analyses to discover new optical materials.

Terahertz light (THz light) has unique effects on many materials, and is of interest in a growing number of applications, from bioimaging to chemical recognition, wireless communications, and high-speed computational devices. It is produced by the optical rectification of infrared light by organic nonlinear optical crystals—but few materials exist which can efficiently produce high-intensity THz light.

Dr Johnson combined data mining of the Cambridge Structural Database (CSD) with density functional theory (DFT) analysis of molecular properties to identify new potential materials for THz generation. Guided by these findings, four new THz-generating organic materials were synthesized and characterized, validating the in silico predictions.

In the webinar you will learn:

  • Context: the applications of THz generating materials, and current challenges to develop them.
  • Planning: how data mining and computational analysis were used.
  • Methods and results.
  • Conclusions: impact and future directions.

Who should attend?

  • Functional materials researchers
  • Optical materials researchers
  • Informatics and computational scientists

Register here.