Chemical Forums
Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: sushmita on December 27, 2011, 11:00:47 PM
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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. :)
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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
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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...