« first day (1695 days earlier)   

Feeds
Feeds
00:24
0
Q: internal formats used in chemical simulation

morganI am a non-chemist looking into writing a simplified chemical simulator (planar or flattened molecules only and treating all interactions as 2d), and I can’t find anything about internal ways of representing molecules. I am aware of SMILES, which seems perfectly fine for representing molecules st...

computational-chemistry molecular-structure
 
18 hours later…
Feeds
Feeds
18:16
0
Q: Franck Condon Point

Caroline StudebakerI am attempting to find the Franck Condon Factor between two energy states of a molecule with given potential energy curves (PECs). Before performing calculations, however, I need to find the "Condon Point," where the PEC of the ground state plus hν (Planck's constant times nu) intersects the PEC...

quantum-chemistry spectroscopy energy

« first day (1695 days earlier)