Harshavardhan Khare

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Questions related from Harshavardhan Khare

Is it possible to simulate breaking of intermolecular hydrogen bond by UV induced cis-trans isomerization in gaussian09?

I have a crystal structure of azopyridine molecule linked to another (different) molecule by hydrogen bond. It is well known that azopyridine molecule shows trans to cis isomerization when exposed...

10 February 2015 8,284 3 View

Is geometry optimization needed before running single point energy calculation in gaussian09 for high-resolution crystal structure coordinates?

I have a crystal structure where there are pairs of molecules interacting strongly through hydrogen bonds. Experimentally, the molecule has been shown to form similar dimers in solution. I want to...

24 January 2015 5,801 10 View