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Johns Hopkins University | AS.030.408

Theoretical Foundations of Computational Chemistry

3.0

credits

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The course allows students to become familiar with the essential concepts for modeling the structure and properties of matter at nanoscales, as well as the way that they relate with the corresponding experimental determinations. Concepts on modeling, computer representation of nanosystems, origin of interactions between bodies at nanoscales and the different ways of finding the potential energy surfaces, including both classical and quantum mechanical procedures are described and even detailed when relevant. Recent approaches and procedures as those based in Artificial Intelligence are outlined in the framework of the theoretical grounds of this kind of modeling. Applications can mostly be to life and material sciences, spectroscopy, as well as other fields. It is designed for advanced undergraduate and graduate students in Chemistry, Physics, Biology, Pharmacy and Biochemistry, as well as physicians and engineers. Attendants must handle an essential ground in Mathematics, general Physics, Chemistry and related matters. Test calculations will be performed for selected methods during lab times, normally at the student’s laptops.

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