Skyler Saleebyan

3 Questions 3 Answers 0 Followers

Questions related from Skyler Saleebyan

Any recommendations for advanced searching of crystallographic databases?

I'm trying to do a large scale search to try and determine all experimentally observed crystal structures that have occurred in ternary phase diagrams from combinations of one of each HCP, BCC,...

10 April 2015 6,294 7 View

Is there a procedural method to finding many ground state conformations?

I have been performing numerous gs/ts optimizations on an ensemble of small (n=15 +/- 5) compounds, and I was interested in trying to map out all the possible conformations of the ground state one...

02 September 2014 3,338 3 View

Can anyone help with a convergence of SN2 transition states with B3LYP/631-g?

I have been optimizing families of reactions and their transition states with these functional/basis sets, but for some reason the few converged geometries I've received for sn2 reactions (R-C-Cl...

16 May 2014 5,336 2 View