Molecular Modeling

Molecular Modeling

Mathematica Tutorials

Fasten your seatbelt and get ready for Mathematica! This short tutorial introduces you with how to do basic calculation and plotting in Mathematica. Topics will be reviewed later.

This notebook reviews important points of Mathematica: function, plotting, equation solving, integration and differentiation. A special emphasis is given to Taylor Series, the old dear friend of Physical Chemistry.

This notebook highlights some common errors one can make in mathematica, and directs the users to useful sites to trouble shoot. No more panicking!

A special treatment of multi-variable functions. The final graphs look beautiful!

In chemistry we are often thrown with a bunch of data and it can be hectic to figure out their relations. In this notebook,we go through how to input data to lists and tables (essentially vectors and matrices). We will also see how to fit them in lines.

With all the knowledge, you are now ready for the challenge of more complicated functions!

Real thermodynamics problems. An example is given in Ammonia Synthesis Reaction, and a problem of Coal Gasification is for you to try! Problems are extracted from Mathematica book.

This is an advanced introduction and an overview of Mathematica. One important feature is the introduction of matrix and its determinant. Please look at that even if you decide to skip the introduction : )

Visualize the vibration of a triatomic molecule : ) Originally developed by Hannes Jonsse and Susan Rempe at University of Washington.

Use matrix to calculate the vibration of a triatomic molecule : ) Originally developed by Hannes Jonsse and Susan Rempe at University of Washington.