An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?

摘要

In this discussion we elaborate on the state of the art in computational bioinorganic chemistry and aim at identifying and defining the most difficult obstacles in the process of obtaining unambiguous and predictive results from quantum chemical calculations. We then proceed to discuss and analyse well-known as well as new concepts for overcoming some of these obstacles.