Fe(II) -C bonds in [Fe(CN)6](4-) is longer than that in [Fe(CN)6](3-). By which methods we get these data?
what is the meaning of 1 2 0.5 4 0.5 8 0.5 6 0.5 10 0.5 12 0.5 in geom=connectivity in Gaussian 09w ?
05 June 2018 4,328 0 View
Friends, I want to do docking of a drug molecule to a protein in Autodock. I a want to convert the Gaussian 09w file to Auutodock. But failed. I have the cartesian coordinate data, is it possible...
04 May 2017 9,169 1 View
Gaussian 16 direct calculation of molecular dynamics.
02 March 2017 2,305 1 View
I want to do molecular dynamics study of a small drug molecule with a protein using Gaussian 09W. How can I proceed? Please specify the methods for 1. Process to download protein from...
02 March 2017 6,463 1 View
What is the structure of acetylcholine?
02 March 2017 9,181 0 View
What information can we get from ADMP calculation using Gaussian 09W? There are trajectories and times in fs data. What can we resolve from those data?
31 December 2016 8,710 1 View
Sir, I need the raman spectra of citalopram hydrobromide with the corresponding frequencies. Where can I find it?
09 October 2016 4,248 2 View
Friends, I am in need of the IR spectra of 1,5 dihydroxy 9,10 anthraquinone. Please help.
07 August 2016 3,206 2 View
IR or FTIR Spectra of 1,5 dihydroxy9,10 anthraquinone
07 August 2016 2,448 0 View
I am doing MP2 calculation with scrf model for a hydrogen bonded intramolecuar system. It fails with the statement "UA0: Hydrogen 25 is unbound. Keep it explicit at all point on the UA0: potential...
31 December 2015 340 0 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
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 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
I have multiple small samples of grass pollen with anthers. I want to find a method to identify concentrations of proteins, lipids, and other various elements for these samples. any suggestions?
28 July 2024 5,331 1 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
Consider the case of negligible gravity but there is an accelerating reference frame. Its origin traces out a trajectory, or world line, seen in some inertial reference frame. The Lorentz metric...
24 July 2024 1,608 15 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
The resin bonded carbon containing refractories are aged before use. How time of aging is determined? And mechanism behind aging.
23 July 2024 3,205 0 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