Invention:
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.
Background:
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.
Applications:
- Computational chemistry
- Computational biology
- Material science
- Quantum chemistry computer programs
- Molecular geometry prediction
- Quantum computing
Advantages:
- Higher quality predictions
- Ability to use today's supercomputers
