Which one is most stable among the o-,m-,p-iodonitrobenzene in gaseous and solution phase? And why?
Most of the programs use rectilinear normal coordinates in frequency calculations. The molecular vibrations defined by rectilinear normal coordinates are based on the infinitesimal approximation...
01 February 2014 4,394 5 View
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04 May 2013 4,080 8 View
How do I identify electronic transitions (sigma to sigma*, pi to pi*, n to sigma* and n to pi*) in experimental UV-Vis spectra of molecules with help of TD-DFT calculations?
03 April 2013 3,838 7 View
ONIOM (High level:Medium level:Low level) is the hybrid method of Morokuma and co-workers that enables different levels of theory to be applied to different parts of a molecule/system and combined...
02 March 2013 737 3 View
Hello, Why do i see this baseline drift when i compare my blank (black) to the sample (blue)? Any suggestions as to why this happened? Thank you!
11 August 2024 3,770 4 View
I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...
08 August 2024 8,329 0 View
I am currently working on a project involving liposomes and need to determine the maximum volume of siRNA that can be added to a 2.5 mL liposome solution with a total lipid concentration of 10...
30 July 2024 6,420 1 View
Can an analytical method's limit of quantification (LOQ) be outside its linear dynamic range, or is it always required to be within it? Please provide a thorough explanation supported by verified...
29 July 2024 7,198 9 View
I am doing research on wear mechanism of the additive manufactured metal parts under dry condition. Please share the reference to start the analytical modelling of the wear prediction.
29 July 2024 6,115 0 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View
It has been long known that EDC carbodiimide and NHS easter's half life agains hydrolysis are highly related to pH. However, very surprisingly, not yet found a paper giving a table/chart of their...
25 July 2024 8,738 0 View
I know the difference between instrumental LOD and method LOD but my query is - in case of any sample whose concentration is zero or not detected by the instrumental LOD, is it possible to get...
24 July 2024 6,592 5 View
I run mechanochemical reactions that involves the use of a large amount of catalyst (1:1 molar ratio to the reactant). When I try to understand the effect of amount of catalyst on the reaction, I...
23 July 2024 9,938 1 View
Hi, I am a PhD student working at Jagiellonian University, Faculty of Chemistry. My work is related to the development of new analytical methods for the quantification of short-chain fatty acids...
22 July 2024 5,492 6 View