(338d) Improving utilization of quantum chemistry in industrial research

Quantum chemistry as a tool has achieved wide-spread acceptance and utilization in academic research environments; however, these are significantly less in the industry with the exception of a few leading companies. We consider that the most important reasons are:

1. a) the lack and speed of developing detailed mechanistic understanding of the underlying chemistry of processes
2. b) availability and access to experts-developed computational work-flows for accurate prediction of specific molecular properties
3. c) rapid search, access, and presentation of computed information and
4. d) translation of those to engineering modelling tools.

We present application examples where improvements of these greatly helped to achieve success. The methods include mechanism, species and their conformers generation, large-scale computations, data-management, data-analysis for validations and user interfaces. The underlying tools, besides a few commercial computational chemistry packages, utilize publicly available cheminformatics, database, and data analysis/modelling software. The developed interfaces and computational workflows enable not only experts of quantum chemistry but also other fields' to efficiently access and utilize its best of class methods in research, and fast-paced production problem solutions.