ChemNeuro
(Japanese only)
E-mail
2007.12.11
Molecular-Orbital & Properties
Molecular orbital calculation is so popular
for computational chemistry. It is so powerful and can available for almost
all compounds. But to calculate MO, you need work station and software,
and so much time!
We developed neural network properties estimation method. This method
is very fast calculation and has high accuracy. You need not calculate
MO anymore to get Heat of Formation nor Gibbs
Energy. You need not special software
to calculate molecular Volume and Surface.
We already built Flashing point estimation routine. At the first time
we need MO calculation result such as Heat of formation HOMO,LUMO energy
to estimate Flashing Point. But finally we succeed in building new scheme
which need not MO results. Try it!
Activation energy estimation by neural network 2005.1.14
QEQ calculate atomic charge by charge equilibration(QEQ) 2000.2.18
CNDO/2 calculate CNDO/2 molecular orbital. 2000.2.14
Vol,Sur calculate Molecular Volume and Surface. 2001.1.14
Vol,Sur2 calculate Molecular Volume and Surface by Group Additivity method. 2001.1.14
PM3 simulate Heat of formation, HOMO,LUMO calculated by MOPAC PM3. 2001.1.14
Flashing Point Estimate FP from Heat of Formation so on. 2001.1.14
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