[Davide]

Hello, my name is Davide and i am a software developer. I am planning to work at a chemestry application soon. The application is supposed to do different calculations and draw the structure (or what you call it) of any substance.

I came here to seek help from chemestry experts. Can anyone give me some suggestions on what should i implement in it, and in what order? I totaly suck at chemestry even though i find it interesting.

If anyone is interested in helping with it's development, i would be very grateful and (s)he's name will appear in the credits section.

The application will be freeware and it is named Nobel.

Thank you very much!

[408]

Incorporate quantum chemical calculations.  I would like to be able to draw a structure and have a gaussian-esque program ran instantly to give me an accurate calculated heat of formation, enthalpies and entropies calculated with ease.

NMR, IR, MS prediction is always great.

at the very least a molecular mass calculator with elemental % mass composition.

[Borek]

at the very least a molecular mass calculator with elemental % mass composition.

That+ in EBAS.

[Davide]

Incorporate quantum chemical calculations.  I would like to be able to draw a structure and have a gaussian-esque program ran instantly to give me an accurate calculated heat of formation, enthalpies and entropies calculated with ease.

NMR, IR, MS prediction is always great.

at the very least a molecular mass calculator with elemental % mass composition.

Sure, i'll try to implement all that in my application, i just need to know what they are . That's why i am asking for help. I need formuals and examples with what goes in the application and out.