Chemistry
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Dan

IT jack of all trades. Right now I'm doing data science and refactoring code for an FRMI research group.

I specialize in python, C++, matlab, and various scientific computation and linuxy things.

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  • Last seen Feb 28 '20 at 16:33

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26 How should I go about picking a functional for DFT calculations? Jun 4 '12
22 What does “reaction coordinate” mean? What does it mean when a reaction has TWO reaction coordinates? May 19 '12
21 Is there a simple way to get the circular dichroism of a molecule from its structure? Aug 23 '12
16 Is circularly polarized light ever used to isolate particular chiralities? May 19 '12
13 Do noble gasses besides Helium form diatomic molecules at low temperatures? May 24 '12
11 Are there any molecules with delta bonds in their ground states? Jun 30 '12
6 What units do I use for energy in the Boltzmann distribution? Nov 12 '13
6 Why don't trigonal S and P compounds undergo inversion at room temperature? May 20 '12
5 Why is Avogadro's statement true that at STP conditions all matter have same number of atoms or molecules? Apr 14 '16
4 Why are isomers difficult to separate? Oct 5 '12
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