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Reaction Predicting Software

by mathsTKK
Tags: predicting, reaction, software
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Dec20-11, 10:37 AM
P: 31
Good evening, everyone :) i m mathsTKK, new member od physics forum, nice to know everyone in this forum ;)

I have a question regarding chemical software which can help me a lot. I am currently using Accelyrs 3.1 to do some research, but I meet some difficulties in fully using it as some of the functions are very new to me. I wanted to test the molecules that I have created, such as their reaction with water, organic solvent, metal etc, but Accelyrs doesn't seem to help me. So, can anyone in this forum suggest how I can do so with a software or any other method ?

I appreciate a lot for your kind assistance ;)

Thank you !
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Dec22-11, 09:14 AM
P: 31
I heard something about ROBIA but can that be downloaded? I hope someone can help me ^^
Dec22-11, 03:22 PM
P: 176
you'll need to be more specific as to what kinds of reactions you're looking at and what types of data would be relevant.

if all you need is thermodynamic data, then there exist lots of programs that have easy to access tabulated data such as HSC, FactSAGE, Thermocalc, etc.

if you need more than this, you're getting into molecular modeling -- much more sophisticated and often using personalized codes.

Dec22-11, 11:37 PM
P: 31
Reaction Predicting Software

Wow, that's much deeper into the field ! Actually what I need for my research is to know how the molecule I have created reacts with different kind of chemical. Is it possible to find such a software which can help me to predict the products formed?

Thanks for your kind assistance ^^ Much appreciated :)

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