(428a) Top Ten Mistakes Applying Computational Chemistry in Industry

In this talk, I will present mistakes that are often made in managing, directing, and applying computational chemistry in an industrial R&D or problem-solving context. The focus is not on the practical details of doing calculations, but on the decisions that are made regarding when and how computational chemistry (CC) and molecular simulations are used and what is expected of them. Each mistake will be paired with positive messages for how to avoid the mistake and how to best integrate computational chemistry into an R&D program. Topics include what happens when the limits or, alternatively, the power of computational chemistry are overemphasized, when to bring CC into a project, who should be doing CC, how CC relates to the experimental program, what ancillary activities might be useful, and how to choose what to work on.