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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...
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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...
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It has been well understood that, Molybdate can do the epimerization of sugars at acidic condition (pH 2.5 to 3.5). Though, W(VI) and V(V) can form the complex with sugar similarly as Mo (VI),...
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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...
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I am doing a DFT calculation for Ionic liquids. If i use the aug basis set, program will get hang/struck at "The electronic state of the initial guess is 1-A." but does not terminate with any...
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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...
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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,...
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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...
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