[sushmita]

Hello,

I am planning to take physical chemistry as my specialization for the thesis. Most of the previous studies in this field are focused on ab initio and DFT methods. I wonder what specific biochemical reaction can I study, appropriate for these methods. And can anyone give me some overview about these methods because I'm still thinking if should i pursue physical chemistry or choose other fields like biochemistry or inorganic.?

I know, lots from this forum are experienced when it comes to undergraduate thesis proposals. I'm excited to know all of you. i really need some mentors.

[Quantumdotty]

I don't want to go into describing ab initio method only that it is deriving energies from first principles to solve the time independent schrodinger equation. A great book to read is computational chemistry by lewars. I read it for my computational course and it helped a lot. Here's a link so you know what I looks like http://www.springer.com/chemistry/book/978-90-481-3860-9 see if they have it in your library

[juanrga]

Hello,

I am planning to take physical chemistry as my specialization for the thesis. Most of the previous studies in this field are focused on ab initio and DFT methods. I wonder what specific biochemical reaction can I study, appropriate for these methods. And can anyone give me some overview about these methods because I'm still thinking if should i pursue physical chemistry or choose other fields like biochemistry or inorganic.?

I know, lots from this forum are experienced when it comes to undergraduate thesis proposals. I'm excited to know all of you. i really need some mentors.

Wait a moment. The ab initio and DFT methods used in quantum chemistry are routinely used to obtain molecular structure and properties, but for studying reactions you need more: statistical mechanics, thermodynamics, scattering theory, molecular dynamics, reaction theory...