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

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

What is your perception on using visual analysis or quantitative approaches to evaluate data from single-case research designs (n of 1 trials)?

Results of single-case research designs (i.e., n-of-1 trials) are often evaluated by visually inspecting the time-series graph and computing quantitative indices. A question our research team is...

03 March 2021 687 1 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

Irradiation data for JAPAN?

Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...

03 March 2021 961 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

RIA. How to measure?

When you use RIA, with a control the unknown sample with antibodies, you bare in mind the binding sites of the antibodies. However you still need to measure labelled antigen (radioactive) and not...

28 February 2021 2,133 3 View

How to evaluate unsupervised clustering metrics when some elements do not have a cluster label in the result?

I run algorithms like HDBSCAN and MeanShift, and compare them with K-means and GaussianMixture. The first two algorithms do not return cluster labels for some elements in the dataset. My question...

27 February 2021 428 3 View

How to calculate Ligand-active site distance in a ligand-protein complex from MD simulation?

I have run a MD simulation of a ligand-protein complex in GROMACS using CHARMM forcefield. Reviewer has asked me to calculate Ligand-activesite distance and binding free energy of ligand with...

27 February 2021 4,703 1 View

How to approach CFD simulation results of a flow past a cylinder?

Hi all, I'm doing a transient simulation of flow past a rectangular cylinder close to the free surface. As far as I'm concerned, the common practice is to discard the initial stages of the...

25 February 2021 1,348 3 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

How to model Supercritical water gasification (SCWG) process in Homer software?

Hi everyone How to model Supercritical water gasification (SCWG) process in Homer software?

25 February 2021 4,075 1 View