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Molecular Modelling 3. episode artwork

Feb 14, 2007 45 min

Molecular Modelling 3.

from Chemistry enhanced podcasts, Imperial College London. Hosted by Henry Rzepa

Completion of the basics of molecular mechanics by introducing the electrostatic term, and the various difficulties associated with it. Introducing the technique of geometry optimisation by expanding the energy function as a Taylor series, and derivation of the Newtoh-Raphson formula, and approximations such as the steepest descent and variable metric methods.

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Molecular Modelling 3.

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This episode was published on February 14, 2007.

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