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Computational Methods for Molecular Crystals

By Stephan X.M. Boerrigter

Purdue University

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Abstract

This course that was designed for graduate students that are rounding up their course work and consider applying computational methods on molecular crystals as part of their PhD research. The lectures cover a wide range of theoretical topics including crystallography, ab initio quantum mechanics, classical empirical force fields, computational strategies (minimization, monte carlo and molecular dynamics), polymorphism, and crystal morphology.

Practical use of modeling software is offered through a set of home work assignments. These assignments offer an introduction to programming of coordinate systems in computational chemistry, the use of the CSD database and its related software, and the Gaussian and Gaussview software package to predict IR/Raman and NMR spectra, and finally the Tinker molecular modeling program for force field calculations.

hydrogen-bonding

Cite this work

Researchers should cite this work as follows:

  • Stephan X.M. Boerrigter (2008), "Computational Methods for Molecular Crystals," https://pharmahub.org/resources/269.

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Lecture Number/Topic Online Lecture Video Lecture Notes Supplemental Material Suggested Exercises
Computational Methods for Molecular Crystals - Lectures and Downloads Notes movies.zip
slidenotes.doc
homework.doc
The presentation slides contain written narration in the notes page view. A separate word document is provided that contains the same notes. movies.zip contains a collection of movie files. These...