Chemical Shift Calculation with DFT using Gaussian, How to Include Ring Current/ Anisotropic Effect?

I wish to calculate 13C chemical shift the CH3 carbon in ethyl benzene or similar molecule where the ring current may excert shielding effect on chemical shift of 13C signal. Would you please...

03 April 2017 6,974 1 View

Open IMSCC file, can anyone please help?

I am attending the Inorganic Chemistry Course at UC Irvine Opencourseware. The lectures are available on youtube however the course materials are in IMSCC format, which i could not open. Would...

02 March 2016 7,431 1 View

How can I incorporate a basis set downloaded from EMSL library with DFT Gausian?

I would like to use cc-oVDZ-PP with corresponding ECP for heavy atom Au and ccpVDZ for light atom. Would you please help me how to specify those basis set in a Gaussian input file. I am used to...

10 November 2015 6,857 2 View

Horiba DAS6 software for lifetime decay fitting, can anybody help?

The Horiba DAS6 software in my computer is down. If you have the software in your lab, wound you mind helping me to fit the .das data into first order exponential decay and export the outcome to...

06 July 2015 6,755 10 View

Could anyone help with the instrument setup for diffuse reflectance measurement, ?

I am trying to do a UV-Vis diffuse reflectance measurement using a Perkin Elmer Lambda 750 instrument. Do you have experience with the instrument set up, where and how to put the sample in the...

05 June 2015 9,235 15 View

What maybe the reason that makes the cell culture media turn cloudy?

I recently experienced a problem with cell culture. The media in the T75 flasks turns cloudy. What maybe the reasons and how to resolve the problem. Im working with A549 and Hela cancer cell...

02 March 2015 2,620 16 View

Interaction between anticancer drugs with biomolecules: Suggestion for biomolecules please?

I am currently working testing some compounds for cytotoxicity on cancer cell lines. We seek to understand/elucidate the working mechanism also. Could you please advice what additional test should...

01 February 2015 4,282 0 View

Can someone help with Hela Cell line culture to test for drug cytotoxicity?

I started working on cell line cytotoxicity testing for some of my compounds, mainly to determine IC50 on Hela cancer cells. I have some question, please advice: - I read that we should split...

10 November 2014 5,229 7 View

Can you advise me on electron density difference plots?

06 July 2014 3,114 25 View

How important is the stability test in Gaussian-DFT?

Please advise me about the stability test for Gaussian/DFT calculation. It is common that in reported papers, frequency check is mentioned but to much lesser extend is stability test. I test for...

06 July 2014 7,596 7 View

How to simultaneously perform multiple biochemical assays?

I am a research scholar working on heavy metal stress on plants. I will be doing biochemical characterisation( protein, carbohydrate, proline, antioxidant enzymes and many more assays) at interval...

01 March 2021 6,999 3 View

Which fluorescent dye to use for measuring total ROS production?

Is DCFDA appropriate for measuring total ROS production, or can it only detect certain types of ROS? If I want to measure total ROS production, which dye should I use?

01 March 2021 9,447 3 View

Where can I find atmospheric measurement profiles (temperature, density, etc.) between 300-800 km altitude?

I am investigating thermospheric mass density profiles between 300-800 km altitude. I would like to compare the variability with other parameters, including temperature, electron content,...

01 March 2021 5,902 3 View

What is the indication of the absence of peaks in Methanol electrooxidation CV curves ?

I have several question regarding the MOR; hope anyone help me better understand. 1- in CV using (KOH+MEOH) what is the indication of absence of the redox peaks? shouldn't they exist as a sign...

28 February 2021 4,851 8 View

Why is NH4OH added in heavy metals limit test?

The limit test I'm referring to is USP method II. In this procedure you need to dropwise add 6N of NH4OH to the sample until it the pH is alkali. After that you need to dilute and add HOAc until...

23 February 2021 2,049 3 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

I want to simulate a system containing protein and heavy metals; which force field is most reliable for this purpose?

The protein I want to simulate has multiple heavy metals. I wanted to know which force-field I should use with GROMACS to achieve this. Most importantly, do the latest updates in the force-field...

16 February 2021 2,420 1 View

Onset of Photo Oxidation in Polymers?

Hi! I am looking for some specific information in regards to the minimum amount of UV intensity required to begin the photo degradation process in polymers. I understand each polymer is...

15 February 2021 7,703 4 View

Where would? can? positive charge(vacancy) be when grounded?

Hello I plasma(H2N2) treated Al2O3 plate (edge is connected to ground) and wondered if oxygen vacancy migration on the plate can occurs as electrons escape through edge. Or whatever positive...

15 February 2021 8,118 1 View

ZnS oxidizes to ZnO!!why??

when I put my ZnS solution in the chemical bath, the ZnS oxidizes so there are ZnO peaks appearing because of the reaction with the oxygen in the air, despite the fact that I close the beaker...

14 February 2021 5,778 9 View