Dawes Research Group

 

3D Printing tutorial

Learn how to turn a surface plot into a 3D printed object with specified thickness. We use this to make models of our potential energy surfaces (PESs), but this could be applied to make a model of any type of data or mathematical function.

 

 

Educational Tools

 

Teaching Physical Chemistry?

Try our interactive kinetics apps using Matlab.

 

 

 

• Specify initial concentrations, then vary the rate constants using the slider bars.

 

• The plots of species concentration vs time are dynamically updated.

 

• Test the validity of rules of thumb about rate limiting steps and steady state approximations.

 

• Download provides several reaction scheme examples including competitive branching.

 

 

 

Planning a PES?

Use our Matlab apps to combine atom and fragment states into sets of molecular states.

 

 

 

 

Quantum Monte Carlo for electronic structure problems

Our tutorial for non-experts guides a user who has basic familiarity with traditional quantum chemistry (e.g. Gaussian or GAMESS) on how to run Diffusion Monte Carlo (DMC) calculations using the CASINO code.

Scripts to generate necessary trial wavefunctions and various example files are provided.

 

 

 

M.D. Towler review article