Trying to optimize a system in a particular dielectric constant
I need to optimize few structures in a dielectric medium particularly in phosphoric acid. Can anyone help me with this ? I am unable to find the exact value of dielectric constant of phosphoric...
31 December 2016 4,808 2 View
I have few systems and I would like to calculate binding energy for them using Gaussian 09 package. Could you please anyone suggest how to do it? Thank you so much in advance.
01 February 2016 6,275 13 View
Hi, I calculated total density cubes using SCF and CI methods for both ground and excited states. Now I would like to calculate the difference between those two because it gives the information...
01 February 2016 7,713 3 View
Basically we are trying to calculate the frequency for a particular system but it was stuck in between without showing any error. We are using Gaussian 09 package for our study. The following...
31 December 2015 4,081 3 View
I would like to know the Dielectric constant of a mixture of two solvents. In order to optimize few systems in a particular dielectric constant to study the structural properties of few organic...
10 November 2015 8,638 5 View
I am trying to understand the construction and a clear explanation on NBO analysis. Could you anyone suggest a good text book ? Thank you.
03 April 2015 7,857 5 View
I am trying to optimize a few Ru complexes. I tried in many ways to optimize them and could not do it. Please can anyone guide me to get rid of this problem? Please see attached. Thank you in advance.
10 November 2014 7,700 8 View
I am trying to get the UV-Visible spectra for an Ru complex theoretically to compare with the experimental results. During optimization, using scale keyword, we will specify the numerical value...
10 November 2014 3,609 1 View
I am trying to get the absorption spectra for a few molecules but I could not reach the experimental value. Can anyone suggest what to do? (Please provide one or two references)
10 November 2014 8,675 4 View
I am trying to optimize DCA-. using gaussian. I just want to get an optimized structure of DCA radical anion. Can anyone help me in this regard ? Thank you.
10 November 2014 2,981 2 View
I need to do some experiment with it in liquid form.
07 August 2024 613 3 View
I am not able to get good literature and the physics behind how first these grains and grain boundaries arises out of no where when we make a pellet to study its dielectric properties and then how...
07 August 2024 5,177 3 View
I work on MCF7 cell cell for anticaner purpose and I wa to do drug preperation the drug ( secondary metabolites extracted from Aspergillus) My question which solvent is better with these secodary...
03 August 2024 4,725 2 View
Hello everyone, I need to dissolve stigmasterol for an animal experiment, but it hasn't dissolved in either DMSO or vegetable oil. Can anyone recommend the best solvent for stigmasterol?
01 August 2024 7,504 2 View
Hello everyone, I am new to this characterization but watching videos on youtube I have already plotted a Nyquist plot (Z' and -Z'') and already fitted models on my material using Zsim. But now I...
29 July 2024 1,376 0 View
Why methanol and sulphuric acid, used in the analysis of polyhydroxyalkanoates (PHA) methyl esters by GC-MS? Additionally, why do we typically use non-polar solvents in GC-MS?
22 July 2024 1,210 2 View
Is it the best optimization ratio based on experiments?
22 July 2024 8,170 0 View
If you don't understand my question let me know
21 July 2024 563 1 View
I used several solvents and measured the absorbency and determined the total phenolic content, but the results were similar after dropping them on the titration curve; What is the reason, please help
17 July 2024 5,151 5 View
In general, the characteristic of electric current as a function of voltage in argon plasma jet using dielectric barrier discharge in atmospheric pressure, jet length will increase by the increase...
16 July 2024 9,316 1 View
