Chethan Bk

6 Questions 11 Answers 0 Followers

Questions related from Chethan Bk

How to calculate free energy change from pw.x output and used it for ORR associative mechanism?

Hello everyone I have pw.x outputs for different intermediates in ORR reaction (OOH dissociation mechanism). I would like to see the effect of electrode potential on reaction free energy. I have...

21 December 2017 5,540 2 View

How can I calculate the catalytic activity of transition metals for sugar reaction using DFT?

Currently, I am working on sugar conversion reaction (sugar-metal complex) using different transition metals [for example first and second row 'd' block elements]. Based on the activation barrier...

11 December 2014 8,492 4 View

Why in industry enzyme catalytic process preferred for the production of rare sugars instead of inorganic catalysts?

Though there are different type of homogeneous (Mo, Ni) and heterogeneous (zeolites) catalysts are available for the production of rare sugars from bulk sugars, but still industries prefers...

14 October 2014 7,919 7 View

How to use GENECP in DFT calculation?

I am using LANL2DZ for Sn and 6-31g for C, H, O atoms but it's running for a long time. To avoid this i wanted to do some quick calculation (and reduce computational cost), just to get the...

18 July 2013 5,016 3 View

How to get the IRC path in DFT (Gaussian) calculation?

I am trying to get the IRC path for my molecule. I get the IRC curve, which is not the expected one (the curve looks like stair case structure). Even though I am getting the optimized structure,...

31 May 2013 498 12 View

The output file (Gaussian) showing End of file reading connectivity. Error termination via Lnk1e in /usr/local/g09_b01/g09/l101.exe.

I am running a DFT calculation using Gaussian 05,,, but the output / log file shows the above mentioned statement. I tried with all possible changes which can be made in input file and checked the...

08 May 2013 8,291 15 View