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Questions related from Chethan Bk
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...
12 December 2017 974 2 View
Dear All I am learning to perform simple NEB (H2+H=H+H2) calculation using quantum espresso. Based on the information in the link (...
02 February 2017 9,966 0 View
I have optimised few structures in QE and trying to visualise it in VESTA. However after converting the final optimised coordinates into .mol or .vasp (which is compatible for...
10 October 2016 3,871 6 View
Hi all I am running a DFT calculations for heterocyclic organic molecule (contains S and N - 2 each atoms) with more aromatic rings and 104 total number of atoms. Input line is B3LYP/6-311g+(d)...
05 May 2015 9,724 2 View
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...
10 October 2014 8,906 8 View
I've started transition state calculation (hydride shift-glucose isomerization) using water as dielectric medium at 350K. For this calculation I'm using split basis set (diffusion function basis...
04 April 2014 2,987 2 View
I've calculated the energy barrier for keto enol tautomerization of glyceraldehyde by using a Bronsted Acidic site (SiOH) of Al-Zeolite. DFT based B3LYP theory level with 6-31g(d) basis set was...
02 February 2014 2,636 3 View
I've submitted a MP2 calculations with 54 atoms (C H O Si and Ti) with dual basis set (6-31g and LANL2DZ) to optimize the structure. The program terminates with an error " Erroneous write. Write...
01 January 2014 1,139 13 View
I've done with few TS structure (successful) calculation using hf/3-21g, but the same calculation terminate with error with split basis set (B3LYP/6-31g and LANLDZ). Can any one help me to solve...
12 December 2013 2,116 5 View
I have an IRC graph for one of the TS structure and it will give both reactant and product on either end of the IRC. I got some value after considering the energy difference b/n reactant and TS....
12 December 2013 3,542 5 View
I've a few structures which are optimized by a semi empirical method, but by using these optimized structures, if I run the b3lyp calculation with 6-31g basis set, the structure will terminate...
09 September 2013 5,716 3 View
I am trying to get the TS for cyclopropane using B3LYP(DFT) but not succeeded so far. If anyone did it already or if anyone has references for such calculations, please send to me. Currently am...
08 August 2013 10,022 1 View
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...
07 July 2013 7,317 4 View
I am trying to get a TS for the elimination of H2O molecule from glucose in presence of Boric acid (Chem. Eur. J 2011, 17, 1456), but I am unable to get the TS. Can any one help me to get a TS for...
06 June 2013 7,964 5 View
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,...
05 May 2013 4,248 13 View
Hi... Thanks to all who has suggested me the different path to find the epimerization reaction. But here they (authors of different articles) will tel C-1 to C-2 interconversion as well as C-2 and...
04 April 2013 7,351 2 View
Is it possible to explain properly the electrode mechanism (Methionine modified carbon paste) for the detection of Ascorbic acid? Or please let me know the reaction mechanism on electrode...
06 June 2012 5,586 0 View
