Ideas for a project in computational chemistry?

  • #1
yenK
1
0
Hi all,

I'm having a course on computational chemistry, as part of a bachelor curriculum. We have a project that is due to 4 weeks and I'm failing to find an interesting idea for this project that has to be done using Python. It can be anything, as long as it involves chemistry and coding.

Would you guys have any idea for a tool or research that I could try to make it happen?

Thank you!
 
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  • #2
What about modeling chemical reactions?

example

you could focus on using different methods to solve the pde and analyzing their convergence behavior. you could also determine a reaction rate given a set of data, etc.
 
  • #3
Simulation of oscillators (like Belousov–Zhabotinsky reaction) is always fun.
 
  • #4
Simple molecular dynamics can probably be done if everything is hardcoded.
 
  • #5
Two suggestions: How about implementing quantum chemistry algorithms in Python to perform calculations such as molecular orbital theory, electronic structure calculations, or molecular dynamics simulations. Libraries like Psi4 or PySCF can be used for quantum chemistry calculations.

Or you could create a Python program to simulate chemical kinetics experiments and analyze reaction rate data. You can implement numerical integration methods to solve rate equations and visualize the kinetics of different reactions.
 
  • #6
Topic's been up for a few days, and small number of responses - maybe some you could use.

How about making a titration curve for a polyprotic acid?
 
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