Computational Methods for Molecular Crystals - Lectures and Downloads

01 Nov 2024 | Teaching Materials

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 movies will play within the presentation when clicked on them. This only works when the movies are...

ViewStruct : A Tool for Visualizing Crystal Structures - Documentation and Downloads

01 Nov 2024 | Downloads

ViewStruct is a program that visualizes crystal structures and that can calculate and visualize the corresponding crystal graph. The crystal graph is a formalization that stems from the Hartman–Perdok (HP) theory [3, 4, 5]. HP theory addresses crystal growth and is particularly useful to predict...

Computational Methods for Molecular Crystals

11 Sep 2008 | Courses

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,...