Chemistry
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B. Kelly

I guess you would say I am a scientist/engineer based on my degrees but when it comes to coding I seem to enjoy doing things the hard way.

I coded originally in Matlab, then Fortran, now Julia and Python. Julia is better than the rest :)

I am pretty good at thermodynamics, statistical mechanics, and physical chemistry... Free energy calculations, particularly, alchemical, are my jam.

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  • Member for 2 years, 5 months
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  • Last seen Jul 19 at 0:56

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13 Is the differential, dp, exact or not? Mar 8 '19
8 Define, (actually define) the “stability” and “energy” of a compound Mar 15 '19
6 Minimizing energy of a molecule Mar 13 '19
6 Are there Exchange integrals in Semiempirical methods? Mar 25 '20
5 Z-Matrix Generator for Gaussian Feb 11 '19
4 Why is heat capacity defined as a partial derivative? Mar 10 '19
4 How do water models fit into force field methods? Mar 1 '19
3 Spin Operator algebra Mar 13 '20
3 Dynamic equilibrium in unsaturated solutions Nov 25 '19
3 What proportion of a combustion engine's output energy comes from the air? Mar 12 '19
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