Abstract
The interplay between theory and experiment has always been crucial to the development of structural chemistry. This interplay has become more sharply focused in recent decades, as increasingly detailed calculations and increasingly precise experimental structure determinations are facilitated by rapid technological advances. It is these advances, particularly in raw computing power and in graphics capabilities, that now bring the most sophisticated computational methods to the chemists desk, and underpin the branch of chemistry that forms the subject of this book: molecular modelling. So persuasive are these models, however, that there is a tendency to imbue each graphic, each energy value, each atomic partial charge, with a veracity that is neither warranted, nor claimed by the originators of the software. There are many computational techniques, and many different levels of sophistication. Each technique makes different assumptions and approximations, and each must be understood and assessed in deciding its suitability in a given problem domain.
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References
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Allen, F.H. (1996). Knowledge Acquisition from Crystallographic Databases: Applications in Molecular Modelling, Crystal Engineering and Structural Chemistry. In: Gans, W., Amann, A., Boeyens, J.C.A. (eds) Fundamental Principles of Molecular Modeling. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-0212-2_6
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