Quantum Chemical Methods for Calculations and Computation Implementation

Case ID:

This technology comprises software used to predict the structure and behavior of chemical species, considering quantum effects. This is used to predict atomic fine structures, particle wave functions, vibrational, and rotational states of matter with high accuracy.  

Currently there is a growing need for enhanced and accurate molecular predictive modeling software. Historically, various mechanical models have been used to illustrate and understand molecular geometry. These methods are used in computational chemistry, drug design, computational biology, and materials science. Over the years, there have been numerous amounts of software programs that have been developed to assist with solving chemical problems. As these software programs are being developed, new methods of calculations, for higher accuracy of predictive molecular geometry, are being validated. Therefore, the software programs that are currently available are only as accurate as the algorithms that they have developed the code for.


  • Computational chemistry
  • Computational biology
  • Material science
  • Quantum chemistry computer programs
  • Molecular geometry prediction
  • Quantum computing 


  • Higher quality predictions
  • Ability to use today's supercomputers
Patent Information:
Contact For More Information:
Jonathan Larson
Senior Licensing Manager, College of Science
The University of Arizona
Lead Inventor(s):
Keeper Sharkey
Ludwik Adamowicz
Sergiy Bubin
Michele Pavanello
Nikita Kirnosov