Hi everyone, I want to learn how simulate heterogeneous catalytic process, does anyone know any book, review or something where i could start?
Thanks and sorry for the inconvenience
What do you mean by simulate? is it molecular simulation? Most of the molecular simulation techniques will not characterize the bond breaking and forming process. You have to perform QM or QM/MM to understand the mechanism. You may search for 'computational catalysis' or look for the literature of software like VASP, Quantum Expresso etc. for starting point.
Hello, Please elaborate you need of simulation a bit more. Both MM and QM and Hybrid QM/MM simulations are possible for any kind of catalysis.
Below is a link and reference to a book for catalytic computation:
https://pubs.acs.org/page/accacs/vi/theory-computation.html
Book by RSC
http://pubs.rsc.org/en/content/ebook/978-1-84973-451-6
Hope this helps,
Regards
Ajay Khanna
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