Which Chemical Calculations Do You Want Automated? Poll

[Borek]

Some of you are aware of the fact I have already prepared two chemical calculators (see signature). I am planning to extend the line of programs and I have several ideas about what could the next calculator do. However, before starting work I decided to do a quick poll:

What type of calculations would you like to have automated?

Which calculations are the most tedious?

Which calculations are eating most of your time, regardless of the fact that you know how to do them?

Chemical calculators at

 

[Gokul43201]

Solving kinetics equations for second and higher order reactions with more than one reactant.

Often end up with a mess of differential equations that need mathematica (or something similar) to solve.

 

[Borek]

I hope numerical results will be enough?

I was thinking mostly about static equilibrium so far, perhaps because that's the area I feel comfortable with. But kinetic can be interesting too.

That can be challenging - things like Belousow-Zabothynski (I am not sure about spelling of the names) reaction are driven by kinetics of numerous reactions taking part; result is chaotic and extremely difficult to calculate. Something like wheather

Chemical calculators at

 

[Gokul43201]

Some time ago, I was looking intosome reactions between ferredoxin and Fe-S clusters. The kinetics tells you a lot about the nature of the intermediate state, but is non-trivial to work out from spectrophotometric data.

 

[DrMark]

Solving kinetics equations for second and higher order reactions with more than one reactant.

Often end up with a mess of differential equations that need mathematica (or something similar) to solve.

I posted this in the sicky for chem. web sites:

Chemical Kinetics Simulator (and it's free):

https://www.almaden.ibm.com/st/comp...cience/ck/msim/

Note it is based on a stochastic approach not deterministic.

 

[Borek]

Link you have posted is broken, it should read

https://www.almaden.ibm.com/st/computational_science/ck/msim/

(looks the same, but doesn't generate 404 error - word with displayed dots is converted to computational_science).

Chemical calculators at

 

[DrMark]

Link you posted is broken, it should read

https://www.almaden.ibm.com/st/computational_science/ck/msim/


Borek

oops, sorry about that :)