I optimized the structure of methylene blue with b3lyp/6-31+g(d,p) but I am facing the error which is Convergence failure -- run terminated.
Thanks.
use keywords like scf=qc, iop, etc.
Thanks @Anwesh Pandey...
while operating this ISOCRATIC HPLC, ELICO MAKE, with C-18 Column, 1ml/min, Manual injection i get only hill like peaks and nothing else. i have also tried various mobile phases but at the end i...
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I have top section and cross section of active side of the membrane. so is it possible to calculate the actual pore size and porosity of the membrane? Thanks.
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Duboisia myoporoides is an Australian origin plant and mostly found in the regions of Queensland and South Wales . I am doing research on Alkaloidal plant and require some sample of the above plant.
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10 October 2014 4,026 2 View
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19 July 2014 9,100 3 View
I am working on the manufacturing of berberine citrate in my lab. I am unable to find out the actual technical properties of berberine citrate including its solubility, assay and other information.
25 October 2013 2,078 0 View
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28 February 2013 9,090 2 View
I am interested to know the behavior of dyes toward light. Specifically, Blue dyes re-emit the spectrum, especially from the green zone (known as principal in LED lamps, and blue dyes are known...
05 August 2024 3,290 1 View
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31 July 2024 631 4 View
My photocatalyst from solid waste red med. Dye is methylene blue My all parameter study is showing zero order. How to prove it further that the reaction in zero order?
29 July 2024 7,404 1 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
Recently I have submitted an article regarding MB dye degradation by ZnO nanoparticle. I received a suggestion to include the discussion on the effect of pH. I want to know what is the impact of...
19 July 2024 4,868 1 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View
Using DFT/B3LYP/6-311++G
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im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View
Fisher studied if there is an out-of-equilibrium process that rapidly converges to some equilibrium points. He claims that Hahn process has a Lyapounof function and therefore convergent to an...
15 July 2024 1,460 4 View
These fungal slides are isolated from cultured Bread mold on PDA media and smear is treated with Lacto phenol Blue dye ..
13 July 2024 9,701 1 View