What is the dielectric constant of phosphoric acid?

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 4,610 2 View

How to calculate binding energy using Gaussian 09?

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 6,115 13 View

How can I calculate how much is the charge transferred between ground and excited states?

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 7,594 3 View

Frequency Job stuck in between without an error what might be the reason?

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 3,930 3 View

Is there any way to calculate the Dielectric constant of a mixture of two solvents?

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 8,501 5 View

Can anyone suggest a text book for NBO analysis?

03 April 2015 7,728 5 View

How can I optimize inorganic complexes?

10 November 2014 7,569 8 View

Will scaling factors affect the absorption spectra?

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 8,575 4 View

How can one put a -ve charge along with a radical on a molecule ?

10 November 2014 2,846 2 View

How do we use scaling factors for the Gaussian calculations?

I am trying to optimize a basis set and a particular level of theory to reach the experimental results for UV-Visible spectrum. Can anyone suggest how to incorporate the scaling factors...

09 October 2014 7,310 5 View

Is There Any Feasible Method To Test Fluorescent Compounds Other Than Fluorescence Spectrometers ??

Is There Any Feasible Method To Test The Efficiency Of Fluorescent Compounds Other Than UV Spectrometers ? Suggestions Would Be Appreciated !

02 March 2021 5,785 3 View

Does any one can help me choose a reasonable basis set for intermediate metal ions interactions with guanine (i.e Fe2+, Mn2+, Cu2+ and exc.)?

Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...

01 March 2021 6,187 2 View

How to check the uv-vis absorption of nanoparticle by surface plasmon resonance?

I try to check the uv-vis absorption of Indium nanoparticle. Now I am measuring in solution, can I measure it in the form of a film?

01 March 2021 930 3 View

Any research papers for extraction of nutrient deprivation on macroalgae? Analysed by HPLC-UV and GC/MS. Possibly from macroalgae genus Rhizoclonium?

I am doing my thesis on the nutrient deprivation on the macroalgae Rhizoclonium sp. I will be analysing the levels over a period of roughly 5 days by HPLC-UV and GC/MS. I will be using seawater as...

28 February 2021 6,477 1 View

High aspect ratio hexahedral mesh optimization solver?

I am interested in evaluating mesh optimization solvers that converge to high aspect ratio unstructured hexahedral grids. In other words, I am interested in a solver that optimizes warpage,...

26 February 2021 7,279 2 View

Why initial concentration of Pb not the same as calculated one when testing using AAS?

I am currently doing research on the adsorption of heavy metal using magnetic reduce graphene oxide. I use AAS to determine the concentration of the heavy metal. I prepare the Pb solution with...

26 February 2021 9,580 4 View

How to interpolate from a time-series database ?

Hi, I am having trouble with a problem, in the field of Optimal Control and the generation of optimal time-series. Let's consider a system, whose dynamics are represented by dx/dt =...

24 February 2021 9,105 2 View

Is this the write procedure for acid digestion of soil for heavy metal analysis using AAS?

How to do acid digestion of soil sample with 3:1 aquaregia in an open vessel?

23 February 2021 3,053 7 View

Can a semi-conductor material have different absorption coefficient?

Does the absorption coefficient of the semiconductor changes with the change in the structure of the semiconductor? If you have a thin film and nanowire of the same semiconductor, will the...

23 February 2021 9,799 4 View

How can I simulate the optical absorption spectrum of a biomaterial (like DNA or protein) in COMSOL?

I need to simulate the optical properties of a biomaterial, namely DNA, in COMSOL. Basically I need to simulate the IR absorption spectrum of a cylinder filled with a 'concentration' of DNA. I am...

21 February 2021 3,043 3 View