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

Why H2O2 is oxidative, how to explain from molecular orbital point of view?

I have the question above. I try to find the MO diagram for the molecular and to look for the low energy LUMO orbital, but i was not able to find any. I wanted to read about it to gain...

09 October 2015 478 0 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

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 View

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 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

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

What is Flat Lens Antenna?

28 February 2021 5,433 3 View

Can impedance of antenna be less than 50 ohms?

I am simulating helix antenna in hfss, right now, giving excitation with 50 ohms port. When I see the results of Z parameter (real). It shows lower than 50 ohms. Do not understand, if it can be...

27 February 2021 4,218 7 View

What are the application of Fixed points thoery in Chemistry.?

It is said that fixed point theory has lot of applications not in the field of mathematics only but also in various areas. So I am looking for applications in Chemistry only..

26 February 2021 3,533 1 View

Why do the air flow results vary totally when adding scalar in CFD ?

Dear All, We are using Autodesk cfd to calculate the air flow in a single sided naturally ventilated room, where air flow depends only on buoyancy due to temperature difference between inside and...

25 February 2021 9,602 4 View